atom_sequences_plusplus
stringlengths 23
762
| crystal_text_llm
stringlengths 37
6.28k
| mbid
stringlengths 16
16
| zmatrix
stringlengths 1
8.55k
| atom_sequences
stringlengths 1
735
| cif_p1
stringlengths 600
13.6k
| slices
stringlengths 14
13.4k
| cif_symmetrized
stringlengths 668
7.47k
| local_env
stringlengths 14
7.14k
⌀ | composition
stringlengths 1
23
|
|---|---|---|---|---|---|---|---|---|---|
Mg Mg In In In In 6.13 6.13 6.13 60 60 60 | 6.1 6.1 6.1
59 59 59
Mg
0.62 0.62 0.62
Mg
0.38 0.38 0.38
In
0.00 0.00 0.50
In
0.00 0.50 0.00
In
0.50 0.00 0.00
In
0.00 0.00 0.00 | mb-mp-gap-000467 | Mg
Mg 1 3.8
In 2 3.6 1 151
In 3 3.1 2 65 1 146
In 3 3.1 4 60 2 -74
In 3 3.1 4 60 5 -71 | Mg Mg In In In In | data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13
_cell_length_b 6.13
_cell_length_c 6.13
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg2 In4'
_cell_volume 163.14
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.62 0.62 0.62 1.0
Mg Mg1 1 0.38 0.38 0.38 1.0
In In2 1 0.0 0.0 0.5 1.0
In In3 1 0.0 0.5 0.0 1.0
In In4 1 0.5 0.0 0.0 1.0
In In5 1 0.0 0.0 0.0 1.0
| Mg Mg In In In In 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 4 o o + 0 4 o + o 0 4 o + + 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o + o 0 2 + o o 0 2 + + o 0 5 o + + 0 5 + o + 0 5 + + o 1 2 o o o 1 2 o + o 1 2 + o o 1 5 o o + 1 5 o + o 1 5 + o o 1 3 o o o 1 3 o o + 1 3 + o o 1 4 o o o 1 4 o o + 1 4 o + o 2 3 o - + 2 3 o o o 2 4 - o + 2 4 o o o 2 5 o o o 2 5 o o + 3 5 o o o 3 5 o + o 3 4 - + o 3 4 o o o 4 5 o o o 4 5 + o o | data_MgIn2
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 8.67
_cell_length_b 8.67
_cell_length_c 8.67
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 227
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg8 In16'
_cell_volume 652.56
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/4, x+1/4, z+1/4'
3 '-x, -y+1/2, z+1/2'
4 'y+3/4, -x+1/4, z+3/4'
5 'x, -y, -z'
6 '-y+1/4, -x+3/4, -z+3/4'
7 '-x, y+1/2, -z+1/2'
8 'y+3/4, x+3/4, -z+1/4'
9 'z, x, y'
10 'z+1/4, -y+1/4, x+1/4'
11 'z+1/2, -x, -y+1/2'
12 'z+3/4, y+3/4, -x+1/4'
13 '-z, x, -y'
14 '-z+3/4, -y+1/4, -x+3/4'
15 '-z+1/2, -x, y+1/2'
16 '-z+1/4, y+3/4, x+3/4'
17 'y, z, x'
18 'x+1/4, z+1/4, -y+1/4'
19 '-y+1/2, z+1/2, -x'
20 '-x+1/4, z+3/4, y+3/4'
21 '-y, -z, x'
22 '-x+3/4, -z+3/4, -y+1/4'
23 'y+1/2, -z+1/2, -x'
24 'x+3/4, -z+1/4, y+3/4'
25 '-x+1/4, -y+1/4, -z+1/4'
26 'y, -x, -z'
27 'x+1/4, y+3/4, -z+3/4'
28 '-y+1/2, x, -z+1/2'
29 '-x+1/4, y+1/4, z+1/4'
30 'y, x+1/2, z+1/2'
31 'x+1/4, -y+3/4, z+3/4'
32 '-y+1/2, -x+1/2, z'
33 '-z+1/4, -x+1/4, -y+1/4'
34 '-z, y, -x'
35 '-z+3/4, x+1/4, y+3/4'
36 '-z+1/2, -y+1/2, x'
37 'z+1/4, -x+1/4, y+1/4'
38 'z+1/2, y, x+1/2'
39 'z+3/4, x+1/4, -y+3/4'
40 'z, -y+1/2, -x+1/2'
41 '-y+1/4, -z+1/4, -x+1/4'
42 '-x, -z, y'
43 'y+3/4, -z+3/4, x+1/4'
44 'x, -z+1/2, -y+1/2'
45 'y+1/4, z+1/4, -x+1/4'
46 'x+1/2, z+1/2, y'
47 '-y+3/4, z+3/4, x+1/4'
48 '-x+1/2, z, -y+1/2'
49 'x+1/2, y+1/2, z'
50 '-y+3/4, x+3/4, z+1/4'
51 '-x+1/2, -y, z+1/2'
52 'y+1/4, -x+3/4, z+3/4'
53 'x+1/2, -y+1/2, -z'
54 '-y+3/4, -x+1/4, -z+3/4'
55 '-x+1/2, y, -z+1/2'
56 'y+1/4, x+1/4, -z+1/4'
57 'z+1/2, x+1/2, y'
58 'z+3/4, -y+3/4, x+1/4'
59 'z, -x+1/2, -y+1/2'
60 'z+1/4, y+1/4, -x+1/4'
61 '-z+1/2, x+1/2, -y'
62 '-z+1/4, -y+3/4, -x+3/4'
63 '-z, -x+1/2, y+1/2'
64 '-z+3/4, y+1/4, x+3/4'
65 'y+1/2, z+1/2, x'
66 'x+3/4, z+3/4, -y+1/4'
67 '-y, z, -x'
68 '-x+3/4, z+1/4, y+3/4'
69 '-y+1/2, -z+1/2, x'
70 '-x+1/4, -z+1/4, -y+1/4'
71 'y, -z, -x'
72 'x+1/4, -z+3/4, y+3/4'
73 '-x+3/4, -y+3/4, -z+1/4'
74 'y+1/2, -x+1/2, -z'
75 'x+3/4, y+1/4, -z+3/4'
76 '-y, x+1/2, -z+1/2'
77 '-x+3/4, y+3/4, z+1/4'
78 'y+1/2, x, z+1/2'
79 'x+3/4, -y+1/4, z+3/4'
80 '-y, -x, z'
81 '-z+3/4, -x+3/4, -y+1/4'
82 '-z+1/2, y+1/2, -x'
83 '-z+1/4, x+3/4, y+3/4'
84 '-z, -y, x'
85 'z+3/4, -x+3/4, y+1/4'
86 'z, y+1/2, x+1/2'
87 'z+1/4, x+3/4, -y+3/4'
88 'z+1/2, -y, -x+1/2'
89 '-y+3/4, -z+3/4, -x+1/4'
90 '-x+1/2, -z+1/2, y'
91 'y+1/4, -z+1/4, x+1/4'
92 'x+1/2, -z, -y+1/2'
93 'y+3/4, z+3/4, -x+1/4'
94 'x, z, y'
95 '-y+1/4, z+1/4, x+1/4'
96 '-x, z+1/2, -y+1/2'
97 'x+1/2, y, z+1/2'
98 '-y+3/4, x+1/4, z+3/4'
99 '-x+1/2, -y+1/2, z'
100 'y+1/4, -x+1/4, z+1/4'
101 'x+1/2, -y, -z+1/2'
102 '-y+3/4, -x+3/4, -z+1/4'
103 '-x+1/2, y+1/2, -z'
104 'y+1/4, x+3/4, -z+3/4'
105 'z+1/2, x, y+1/2'
106 'z+3/4, -y+1/4, x+3/4'
107 'z, -x, -y'
108 'z+1/4, y+3/4, -x+3/4'
109 '-z+1/2, x, -y+1/2'
110 '-z+1/4, -y+1/4, -x+1/4'
111 '-z, -x, y'
112 '-z+3/4, y+3/4, x+1/4'
113 'y+1/2, z, x+1/2'
114 'x+3/4, z+1/4, -y+3/4'
115 '-y, z+1/2, -x+1/2'
116 '-x+3/4, z+3/4, y+1/4'
117 '-y+1/2, -z, x+1/2'
118 '-x+1/4, -z+3/4, -y+3/4'
119 'y, -z+1/2, -x+1/2'
120 'x+1/4, -z+1/4, y+1/4'
121 '-x+3/4, -y+1/4, -z+3/4'
122 'y+1/2, -x, -z+1/2'
123 'x+3/4, y+3/4, -z+1/4'
124 '-y, x, -z'
125 '-x+3/4, y+1/4, z+3/4'
126 'y+1/2, x+1/2, z'
127 'x+3/4, -y+3/4, z+1/4'
128 '-y, -x+1/2, z+1/2'
129 '-z+3/4, -x+1/4, -y+3/4'
130 '-z+1/2, y, -x+1/2'
131 '-z+1/4, x+1/4, y+1/4'
132 '-z, -y+1/2, x+1/2'
133 'z+3/4, -x+1/4, y+3/4'
134 'z, y, x'
135 'z+1/4, x+1/4, -y+1/4'
136 'z+1/2, -y+1/2, -x'
137 '-y+3/4, -z+1/4, -x+3/4'
138 '-x+1/2, -z, y+1/2'
139 'y+1/4, -z+3/4, x+3/4'
140 'x+1/2, -z+1/2, -y'
141 'y+3/4, z+1/4, -x+3/4'
142 'x, z+1/2, y+1/2'
143 '-y+1/4, z+3/4, x+3/4'
144 '-x, z, -y'
145 'x, y+1/2, z+1/2'
146 '-y+1/4, x+3/4, z+3/4'
147 '-x, -y, z'
148 'y+3/4, -x+3/4, z+1/4'
149 'x, -y+1/2, -z+1/2'
150 '-y+1/4, -x+1/4, -z+1/4'
151 '-x, y, -z'
152 'y+3/4, x+1/4, -z+3/4'
153 'z, x+1/2, y+1/2'
154 'z+1/4, -y+3/4, x+3/4'
155 'z+1/2, -x+1/2, -y'
156 'z+3/4, y+1/4, -x+3/4'
157 '-z, x+1/2, -y+1/2'
158 '-z+3/4, -y+3/4, -x+1/4'
159 '-z+1/2, -x+1/2, y'
160 '-z+1/4, y+1/4, x+1/4'
161 'y, z+1/2, x+1/2'
162 'x+1/4, z+3/4, -y+3/4'
163 '-y+1/2, z, -x+1/2'
164 '-x+1/4, z+1/4, y+1/4'
165 '-y, -z+1/2, x+1/2'
166 '-x+3/4, -z+1/4, -y+3/4'
167 'y+1/2, -z, -x+1/2'
168 'x+3/4, -z+3/4, y+1/4'
169 '-x+1/4, -y+3/4, -z+3/4'
170 'y, -x+1/2, -z+1/2'
171 'x+1/4, y+1/4, -z+1/4'
172 '-y+1/2, x+1/2, -z'
173 '-x+1/4, y+3/4, z+3/4'
174 'y, x, z'
175 'x+1/4, -y+1/4, z+1/4'
176 '-y+1/2, -x, z+1/2'
177 '-z+1/4, -x+3/4, -y+3/4'
178 '-z, y+1/2, -x+1/2'
179 '-z+3/4, x+3/4, y+1/4'
180 '-z+1/2, -y, x+1/2'
181 'z+1/4, -x+3/4, y+3/4'
182 'z+1/2, y+1/2, x'
183 'z+3/4, x+3/4, -y+1/4'
184 'z, -y, -x'
185 '-y+1/4, -z+3/4, -x+3/4'
186 '-x, -z+1/2, y+1/2'
187 'y+3/4, -z+1/4, x+3/4'
188 'x, -z, -y'
189 'y+1/4, z+3/4, -x+3/4'
190 'x+1/2, z, y+1/2'
191 '-y+3/4, z+1/4, x+3/4'
192 '-x+1/2, z+1/2, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 8 0.0 0.0 0.0 1.0
In In1 16 0.12 0.12 0.62 1.0
| Fd-3m
Mg (2a) [In]12=[In]3[In]1=[In]1[In]4=[In]5[In]3=[In]5[In]3=[In]2[In]3=[In]14.[Mg].[Mg].[Mg].[Mg].[Mg]
In (4d) [In]1[In][In]1[In]1[In]2[In]1[In]2.[Mg].[Mg].[Mg].[Mg].[Mg].[Mg] | In4Mg2 |
Bi Bi Bi Bi O O O O O O 5.72 5.51 5.51 90 90 90 | 5.7 5.5 5.5
90 90 90
Bi
0.50 0.26 0.74
Bi
0.50 0.74 0.26
Bi
0.00 0.26 0.26
Bi
0.00 0.74 0.74
O
0.25 0.50 0.00
O
0.75 0.50 0.00
O
0.25 0.00 0.50
O
0.75 0.00 0.50
O
0.25 0.50 0.50
O
0.75 0.50 0.50 | mb-mp-gap-000476 | Bi
Bi 1 3.7
Bi 1 3.9 2 62
Bi 3 3.7 2 62 1 73
O 3 2.4 2 37 1 -144
O 2 2.4 5 72 1 92
O 1 2.4 3 37 5 -123
O 1 2.4 7 72 6 -61
O 1 2.3 2 38 3 -33
O 1 2.3 2 38 6 54 | Bi Bi Bi Bi O O O O O O | data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72
_cell_length_b 5.51
_cell_length_c 5.51
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2O3
_chemical_formula_sum 'Bi4 O6'
_cell_volume 173.6
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.5 0.26 0.74 1.0
Bi Bi1 1 0.5 0.74 0.26 1.0
Bi Bi2 1 0.0 0.26 0.26 1.0
Bi Bi3 1 0.0 0.74 0.74 1.0
O O4 1 0.25 0.5 0.0 1.0
O O5 1 0.75 0.5 0.0 1.0
O O6 1 0.25 0.0 0.5 1.0
O O7 1 0.75 0.0 0.5 1.0
O O8 1 0.25 0.5 0.5 1.0
O O9 1 0.75 0.5 0.5 1.0
| Bi Bi Bi Bi O O O O O O 0 6 o o o 0 8 o o o 0 4 o o + 0 7 o o o 0 9 o o o 0 5 o o + 1 4 o o o 1 8 o o o 1 6 o + o 1 5 o o o 1 9 o o o 1 7 o + o 2 7 - o o 2 5 - o o 2 9 - o o 2 6 o o o 2 4 o o o 2 8 o o o 3 9 - o o 3 5 - o + 3 7 - + o 3 8 o o o 3 4 o o + 3 6 o + o 4 5 - o o 4 5 o o o 4 8 o o - 4 8 o o o 5 9 o o - 5 9 o o o 6 7 - o o 6 7 o o o 6 8 o - o 6 8 o o o 7 9 o - o 7 9 o o o 8 9 - o o 8 9 o o o | data_Bi2O3
_symmetry_space_group_name_H-M P4_2/mcm
_cell_length_a 5.51
_cell_length_b 5.51
_cell_length_c 5.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 132
_chemical_formula_structural Bi2O3
_chemical_formula_sum 'Bi4 O6'
_cell_volume 173.6
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z+1/2'
4 'y, -x, -z+1/2'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z+1/2'
8 '-y, x, -z+1/2'
9 'x, -y, -z+1/2'
10 '-x, y, z+1/2'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z+1/2'
14 'x, -y, z+1/2'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 4 0.26 0.26 0.0 1.0
O O1 4 0.0 0.5 0.25 1.0
O O2 2 0.5 0.5 0.25 1.0
| P4_2/mcm
O (2d) [O][Bi]1O[Bi]2O[Bi](O[Bi](O1)O2)[O]
O (4e) O1[Bi]O[Bi]2O[Bi](O[Bi]1)O2
Bi (4i) [O][Bi]([O])[O].[O].[O].[O] | Bi4O6 |
Ti Ti Ti Ti H H H Pd Pd 2.86 2.86 12.65 90 90 90 | 2.9 2.9 12.7
90 90 90
Ti
0.00 0.00 0.34
Ti
0.00 0.00 0.66
Ti
0.50 0.50 0.83
Ti
0.50 0.50 0.17
H
0.50 0.50 0.00
H
0.50 0.50 0.32
H
0.50 0.50 0.68
Pd
0.00 0.00 0.00
Pd
0.50 0.50 0.50 | mb-mp-gap-000480 | Ti
Ti 1 4.1
Ti 2 2.9 1 136
Ti 1 2.9 2 136 3 0
H 4 2.2 1 136 2 180
H 4 1.9 1 44 5 -180
H 3 1.9 2 44 6 0
Pd 5 2.0 4 90 1 0
Pd 6 2.2 7 0 1 0 | Ti Ti Ti Ti H H H Pd Pd | data_Ti4H3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86
_cell_length_b 2.86
_cell_length_c 12.65
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4H3Pd2
_chemical_formula_sum 'Ti4 H3 Pd2'
_cell_volume 103.29
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.0 0.0 0.34 1.0
Ti Ti1 1 0.0 0.0 0.66 1.0
Ti Ti2 1 0.5 0.5 0.83 1.0
Ti Ti3 1 0.5 0.5 0.17 1.0
H H4 1 0.5 0.5 0.0 1.0
H H5 1 0.5 0.5 0.32 1.0
H H6 1 0.5 0.5 0.68 1.0
Pd Pd7 1 0.0 0.0 0.0 1.0
Pd Pd8 1 0.5 0.5 0.5 1.0
| Ti Ti Ti Ti H H H Pd Pd 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 8 o o o 0 8 o - o 0 8 - o o 0 8 - - o 1 6 - - o 1 6 - o o 1 6 o - o 1 6 o o o 1 8 o o o 1 8 o - o 1 8 - o o 1 8 - - o 2 6 o o o 2 4 o o + 3 4 o o o 3 5 o o o 4 7 o o o 4 7 o + o 4 7 + o o 4 7 + + o 5 8 o o o 6 8 o o o 8 8 + o o 8 8 o + o | data_Ti4H3Pd2
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.86
_cell_length_b 2.86
_cell_length_c 12.65
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Ti4H3Pd2
_chemical_formula_sum 'Ti4 H3 Pd2'
_cell_volume 103.29
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 2 0.0 0.0 0.34 1.0
Ti Ti1 2 0.5 0.5 0.17 1.0
H H2 2 0.5 0.5 0.32 1.0
Pd Pd3 1 0.0 0.0 0.0 1.0
H H4 1 0.5 0.5 0.0 1.0
Pd Pd5 1 0.5 0.5 0.5 1.0
| P4/mmm
Pd (1a) [PdH4]
H (1c) [PdH][Pd@]12[Ti]3[Pd@]42[Ti]1[Pd]34
Pd (1d) [Pd]12345[Pd]678[Ti]9%105[Pd]5%113[TiH]349[Pd]491[Ti@]1%12[Pd]%132([Ti@@]61[Ti@]85[TiH]%119%12)[Ti@]7%10[Ti@@]34%13
Ti (2g) [TiH4]
Ti (2h) [TiH2]
H (2h) [Ti]12[Ti]3[Pd]42[Ti]1[Ti]34.[TiH] | H3Pd2Ti4 |
Zn Zn Ga Ga Ga Ga S S S S S S S S 3.73 3.73 24.21 90 90 120 | 3.7 3.7 24.2
90 90 119
Zn
0.00 1.00 0.09
Zn
1.00 0.00 0.59
Ga
0.67 0.33 0.25
Ga
0.33 0.67 0.75
Ga
0.33 0.67 0.40
Ga
0.67 0.33 0.90
S
1.00 0.00 0.44
S
0.00 1.00 0.94
S
0.33 0.67 0.31
S
0.67 0.33 0.81
S
0.00 1.00 0.20
S
1.00 0.00 0.70
S
0.67 0.33 0.06
S
0.33 0.67 0.56 | mb-mp-gap-000485 | Zn
Zn 1 13.7
Ga 1 5.7 2 21
Ga 2 5.7 3 117 1 0
Ga 3 4.3 2 45 1 0
Ga 4 4.3 2 101 5 -180
S 2 3.7 5 43 3 0
S 6 4.4 4 72 2 180
S 5 2.3 3 30 7 -180
S 6 2.3 4 30 8 -180
S 1 2.6 9 22 3 -180
S 2 2.6 10 22 4 -180
S 1 4.4 3 50 11 -180
S 5 3.9 2 43 4 0 | Zn Zn Ga Ga Ga Ga S S S S S S S S | data_Zn(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73
_cell_length_b 3.73
_cell_length_c 24.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn2 Ga4 S8'
_cell_volume 291.86
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.0 1.0 0.09 1.0
Zn Zn1 1 1.0 0.0 0.59 1.0
Ga Ga2 1 0.67 0.33 0.25 1.0
Ga Ga3 1 0.33 0.67 0.75 1.0
Ga Ga4 1 0.33 0.67 0.4 1.0
Ga Ga5 1 0.67 0.33 0.9 1.0
S S6 1 1.0 0.0 0.44 1.0
S S7 1 0.0 1.0 0.94 1.0
S S8 1 0.33 0.67 0.31 1.0
S S9 1 0.67 0.33 0.81 1.0
S S10 1 0.0 1.0 0.2 1.0
S S11 1 1.0 0.0 0.7 1.0
S S12 1 0.67 0.33 0.06 1.0
S S13 1 0.33 0.67 0.56 1.0
| Zn Zn Ga Ga Ga Ga S S S S S S S S 0 12 - o o 0 12 - + o 0 12 o + o 0 10 o o o 1 13 o - o 1 13 + - o 1 13 + o o 1 11 o o o 2 10 o - o 2 10 + - o 2 10 + o o 2 8 o - o 2 8 o o o 2 8 + o o 3 11 - o o 3 11 - + o 3 11 o + o 3 9 - o o 3 9 o o o 3 9 o + o 4 6 - o o 4 6 - + o 4 6 o + o 4 8 o o o 5 7 o - o 5 7 + - o 5 7 + o o 5 9 o o o | data_Zn(GaS2)2
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.73
_cell_length_b 3.73
_cell_length_c 24.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 186
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn2 Ga4 S8'
_cell_volume 291.86
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 2 0.0 0.0 0.09 1.0
Ga Ga1 2 0.33 0.67 0.4 1.0
Ga Ga2 2 0.33 0.67 0.75 1.0
S S3 2 0.0 0.0 0.2 1.0
S S4 2 0.0 0.0 0.44 1.0
S S5 2 0.33 0.67 0.31 1.0
S S6 2 0.33 0.67 0.56 1.0
| P6_3mc
S (2a) [Ga][S]([Ga])[Ga]
Zn (2a) [S][Zn]([S])([S])[S]
S (2a) [Zn]S([Ga])([Ga])[Ga]
S (2b) [Ga]S([Ga])([Ga])[Ga]
Ga (2b) [S][Ga]([S])[S].[S]
Ga (2b) [S][Ga]([S])[S].[S].[S].[S]
S (2b) [Zn][S]([Zn])[Zn] | Ga4S8Zn2 |
Zn Zn Zn Zn Ga Ga Ga Ga Ga Ga Ga Ga S S S S S S S S S S S S S S S S 5.99 7.33 12.5 90 90 90 | 6.0 7.3 12.5
90 90 90
Zn
0.50 0.75 0.23
Zn
0.00 0.75 0.73
Zn
0.50 0.25 0.77
Zn
1.00 0.25 0.27
Ga
0.92 0.75 0.41
Ga
0.58 0.75 0.91
Ga
0.08 0.25 0.59
Ga
0.42 0.25 0.09
Ga
0.50 0.00 0.50
Ga
0.00 0.50 0.00
Ga
0.50 0.50 0.50
Ga
0.00 0.00 0.00
S
0.29 0.75 0.41
S
0.21 0.75 0.91
S
0.71 0.25 0.59
S
0.79 0.25 0.09
S
0.76 0.75 0.08
S
0.74 0.75 0.58
S
0.24 0.25 0.92
S
0.26 0.25 0.42
S
0.74 1.00 0.34
S
0.76 0.50 0.84
S
0.26 0.50 0.66
S
0.24 0.00 0.16
S
0.26 0.00 0.66
S
0.24 0.50 0.16
S
0.74 0.50 0.34
S
0.76 1.00 0.84 | mb-mp-gap-000487 | Zn
Zn 1 6.9
Zn 2 4.8 1 79
Zn 1 4.8 3 63 2 -180
Ga 1 3.4 4 58 3 62
Ga 3 4.1 2 55 5 83
Ga 3 3.4 2 58 1 -62
Ga 1 4.1 4 55 5 -170
Ga 7 3.3 3 70 4 37
Ga 8 3.3 1 75 4 -177
Ga 7 3.3 5 0 9 -98
Ga 8 3.3 10 68 1 158
S 11 2.5 1 41 5 116
S 6 2.3 2 32 3 -109
S 9 2.5 11 42 3 -47
S 8 2.3 4 32 1 109
S 1 2.5 16 56 8 -122
S 5 2.3 11 50 13 94
S 3 2.5 14 56 6 122
S 7 2.3 11 50 9 -56
S 5 2.3 1 52 13 -90
S 6 2.3 3 34 15 -55
S 7 2.3 11 49 2 -26
S 8 2.3 12 49 20 36
S 7 2.3 9 49 3 -57
S 8 2.3 10 49 1 26
S 5 2.3 11 49 4 26
S 6 2.3 22 104 18 -42 | Zn Zn Zn Zn Ga Ga Ga Ga Ga Ga Ga Ga S S S S S S S S S S S S S S S S | data_Zn(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99
_cell_length_b 7.33
_cell_length_c 12.5
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn4 Ga8 S16'
_cell_volume 548.96
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.5 0.75 0.23 1.0
Zn Zn1 1 0.0 0.75 0.73 1.0
Zn Zn2 1 0.5 0.25 0.77 1.0
Zn Zn3 1 1.0 0.25 0.27 1.0
Ga Ga4 1 0.92 0.75 0.41 1.0
Ga Ga5 1 0.58 0.75 0.91 1.0
Ga Ga6 1 0.08 0.25 0.59 1.0
Ga Ga7 1 0.42 0.25 0.09 1.0
Ga Ga8 1 0.5 0.0 0.5 1.0
Ga Ga9 1 0.0 0.5 0.0 1.0
Ga Ga10 1 0.5 0.5 0.5 1.0
Ga Ga11 1 0.0 0.0 0.0 1.0
S S12 1 0.29 0.75 0.41 1.0
S S13 1 0.21 0.75 0.91 1.0
S S14 1 0.71 0.25 0.59 1.0
S S15 1 0.79 0.25 0.09 1.0
S S16 1 0.76 0.75 0.08 1.0
S S17 1 0.74 0.75 0.58 1.0
S S18 1 0.24 0.25 0.92 1.0
S S19 1 0.26 0.25 0.42 1.0
S S20 1 0.74 1.0 0.34 1.0
S S21 1 0.76 0.5 0.84 1.0
S S22 1 0.26 0.5 0.66 1.0
S S23 1 0.24 0.0 0.16 1.0
S S24 1 0.26 0.0 0.66 1.0
S S25 1 0.24 0.5 0.16 1.0
S S26 1 0.74 0.5 0.34 1.0
S S27 1 0.76 1.0 0.84 1.0
| Zn Zn Zn Zn Ga Ga Ga Ga Ga Ga Ga Ga S S S S S S S S S S S S S S S S 0 25 o o o 0 23 o + o 0 12 o o o 0 26 o o o 0 16 o o o 0 20 o o o 1 21 - o o 1 17 - o o 1 27 - o o 1 22 o o o 1 24 o + o 1 13 o o o 2 24 o o o 2 22 o o o 2 18 o o o 2 27 o - o 2 14 o o o 2 21 o o o 3 20 o - o 3 15 o o o 3 26 o o o 3 23 + o o 3 25 + o o 3 19 + o o 4 26 o o o 4 20 o o o 4 17 o o o 4 12 + o o 5 13 o o o 5 21 o o o 5 27 o o o 5 16 o o + 6 14 - o o 6 24 o o o 6 19 o o o 6 22 o o o 7 23 o o o 7 18 o o - 7 25 o o o 7 15 o o o 8 12 o - o 8 19 o o o 8 24 o o o 8 20 o - o 8 17 o - o 8 14 o o o 9 15 - o o 9 21 - o - 9 16 - o o 9 18 o o - 9 25 o o o 9 13 o o - 10 19 o o o 10 22 o o o 10 12 o o o 10 14 o o o 10 26 o o o 10 17 o o o 11 27 - - - 11 16 - - o 11 15 - o o 11 13 o - - 11 18 o o - 11 23 o o o | data_Zn(GaS2)2
_symmetry_space_group_name_H-M Pnma
_cell_length_a 12.5
_cell_length_b 7.33
_cell_length_c 5.99
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural Zn(GaS2)2
_chemical_formula_sum 'Zn4 Ga8 S16'
_cell_volume 548.96
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 4 0.23 0.25 0.5 1.0
Ga Ga1 4 0.0 0.0 0.0 1.0
Ga Ga2 4 0.09 0.75 0.58 1.0
S S3 8 0.16 0.5 0.76 1.0
S S4 4 0.08 0.25 0.24 1.0
S S5 4 0.09 0.75 0.21 1.0
| Pnma
Ga (4a) [S][Ga]([S])[S].[S].[S].[S]
Ga (4c) [S][Ga]([S])[S].[S]
Zn (4c) [S][Zn]([S])([S])([S])([S])[S]
S (4c) [Zn]S([Ga])([Ga])[Ga]
S (4c) [Zn]S([Ga])([Ga])[Ga]
S (8d) [Zn]S([Ga])([Ga])[Zn] | Ga8S16Zn4 |
Nb Nb C C 3.14 3.14 5.37 90 90 120 | 3.1 3.1 5.4
90 90 120
Nb
0.67 0.33 0.75
Nb
0.33 0.67 0.25
C
0.00 0.00 0.50
C
0.00 0.00 0.00 | mb-mp-gap-000488 | Nb
Nb 1 3.2
C 1 2.3 2 44
C 2 2.3 3 73 1 136 | Nb Nb C C | data_NbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14
_cell_length_b 3.14
_cell_length_c 5.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbC
_chemical_formula_sum 'Nb2 C2'
_cell_volume 45.71
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.67 0.33 0.75 1.0
Nb Nb1 1 0.33 0.67 0.25 1.0
C C2 1 0.0 0.0 0.5 1.0
C C3 1 0.0 0.0 0.0 1.0
| Nb Nb C C 0 2 o o o 0 2 + + o 0 2 + o o 0 3 o o + 0 3 + + + 0 3 + o + 1 3 o + o 1 3 o o o 1 3 + + o 1 2 o + o 1 2 o o o 1 2 + + o | data_NbC
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.14
_cell_length_b 3.14
_cell_length_c 5.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural NbC
_chemical_formula_sum 'Nb2 C2'
_cell_volume 45.71
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 2 0.33 0.67 0.25 1.0
C C1 2 0.0 0.0 0.0 1.0
| P6_3/mmc
C (2a) [Nb]1[Nb]2[Nb]1C12[Nb]2[Nb]1[Nb]2
Nb (2c) [C][Nb]([C])([C])([C])([C])[C] | C2Nb2 |
Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 11.14 8.21 17.19 90 90 88 | 11.1 8.2 17.2
90 90 88
Ce
0.62 0.31 0.66
Ce
0.38 0.19 0.16
Ce
0.38 0.69 0.34
Ce
0.62 0.81 0.84
Ce
0.82 0.70 0.63
Ce
0.18 0.80 0.13
Ce
0.18 0.30 0.37
Ce
0.82 0.20 0.87
Ce
0.16 0.85 0.52
Ce
0.84 0.65 0.02
Ce
0.84 0.15 0.48
Ce
0.16 0.35 0.98
Ce
0.31 0.13 0.78
Ce
0.69 0.37 0.28
Ce
0.69 0.87 0.22
Ce
0.31 0.63 0.72
Se
0.36 0.33 0.65
Se
0.64 0.17 0.15
Se
0.64 0.67 0.35
Se
0.36 0.83 0.85
Se
0.73 0.45 0.53
Se
0.27 0.05 0.03
Se
0.27 0.55 0.47
Se
0.73 0.95 0.97
Se
0.70 0.01 0.60
Se
0.30 0.49 0.10
Se
0.30 0.99 0.40
Se
0.70 0.51 0.90
Se
0.84 0.38 0.72
Se
0.16 0.12 0.22
Se
0.16 0.62 0.28
Se
0.84 0.88 0.78
Se
0.57 0.15 0.81
Se
0.43 0.35 0.31
Se
0.43 0.85 0.19
Se
0.57 0.65 0.69
Se
0.08 0.15 0.85
Se
0.92 0.35 0.35
Se
0.92 0.85 0.15
Se
0.08 0.65 0.65
Se
0.33 0.43 0.86
Se
0.67 0.07 0.36
Se
0.67 0.57 0.14
Se
0.33 0.93 0.64
Se
0.91 0.31 0.02
Se
0.09 0.19 0.52
Se
0.09 0.69 0.98
Se
0.91 0.81 0.48 | mb-mp-gap-000489 | Ce
Ce 1 9.0
Ce 2 5.2 1 48
Ce 1 5.2 3 97 2 -180
Ce 1 4.0 4 54 3 67
Ce 3 4.3 2 69 1 -169
Ce 3 4.0 2 54 6 102
Ce 1 4.3 4 69 5 102
Ce 3 4.2 7 79 6 105
Ce 2 6.9 3 76 6 85
Ce 1 4.2 5 79 8 -105
Ce 4 6.9 1 76 8 -85
Ce 12 4.2 1 28 8 -112
Ce 11 4.2 2 28 3 -61
Ce 10 4.2 14 51 3 34
Ce 9 4.2 13 27 4 -17
Se 16 2.8 13 42 1 48
Se 14 2.9 2 42 10 -58
Se 14 2.8 15 42 3 -48
Se 16 2.9 4 42 12 58
Se 1 2.8 11 44 5 36
Se 2 2.8 18 110 7 -164
Se 3 2.8 9 44 7 -36
Se 4 2.8 20 110 5 164
Se 1 2.8 11 43 21 165
Se 2 2.8 6 19 22 50
Se 3 2.8 9 43 23 -165
Se 4 2.8 8 19 24 -50
Se 1 2.8 8 42 5 22
Se 2 2.8 7 42 22 -12
Se 3 2.8 6 42 7 -22
Se 4 2.8 5 42 24 12
Se 1 2.9 13 43 8 6
Se 2 2.9 3 28 14 55
Se 3 2.9 15 43 6 -6
Se 4 2.9 1 28 16 -55
Se 13 2.9 12 43 17 -103
Se 14 2.9 11 43 21 99
Se 15 2.9 10 43 19 103
Se 16 2.9 9 43 23 -99
Se 13 2.8 12 42 16 31
Se 14 2.8 11 42 34 -54
Se 15 2.8 10 42 14 -31
Se 16 2.8 9 42 36 54
Se 10 2.9 43 87 18 -13
Se 7 2.9 23 79 17 38
Se 12 2.9 41 87 20 13
Se 5 2.9 21 79 19 -38 | Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se | data_CeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14
_cell_length_b 8.21
_cell_length_c 17.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 88.44
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSe2
_chemical_formula_sum 'Ce16 Se32'
_cell_volume 1571.41
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.62 0.31 0.66 1.0
Ce Ce1 1 0.38 0.19 0.16 1.0
Ce Ce2 1 0.38 0.69 0.34 1.0
Ce Ce3 1 0.62 0.81 0.84 1.0
Ce Ce4 1 0.82 0.7 0.63 1.0
Ce Ce5 1 0.18 0.8 0.13 1.0
Ce Ce6 1 0.18 0.3 0.37 1.0
Ce Ce7 1 0.82 0.2 0.87 1.0
Ce Ce8 1 0.16 0.85 0.52 1.0
Ce Ce9 1 0.84 0.65 0.02 1.0
Ce Ce10 1 0.84 0.15 0.48 1.0
Ce Ce11 1 0.16 0.35 0.98 1.0
Ce Ce12 1 0.31 0.13 0.78 1.0
Ce Ce13 1 0.69 0.37 0.28 1.0
Ce Ce14 1 0.69 0.87 0.22 1.0
Ce Ce15 1 0.31 0.63 0.72 1.0
Se Se16 1 0.36 0.33 0.65 1.0
Se Se17 1 0.64 0.17 0.15 1.0
Se Se18 1 0.64 0.67 0.35 1.0
Se Se19 1 0.36 0.83 0.85 1.0
Se Se20 1 0.73 0.45 0.53 1.0
Se Se21 1 0.27 0.05 0.03 1.0
Se Se22 1 0.27 0.55 0.47 1.0
Se Se23 1 0.73 0.95 0.97 1.0
Se Se24 1 0.7 0.01 0.6 1.0
Se Se25 1 0.3 0.49 0.1 1.0
Se Se26 1 0.3 0.99 0.4 1.0
Se Se27 1 0.7 0.51 0.9 1.0
Se Se28 1 0.84 0.38 0.72 1.0
Se Se29 1 0.16 0.12 0.22 1.0
Se Se30 1 0.16 0.62 0.28 1.0
Se Se31 1 0.84 0.88 0.78 1.0
Se Se32 1 0.57 0.15 0.81 1.0
Se Se33 1 0.43 0.35 0.31 1.0
Se Se34 1 0.43 0.85 0.19 1.0
Se Se35 1 0.57 0.65 0.69 1.0
Se Se36 1 0.08 0.15 0.85 1.0
Se Se37 1 0.92 0.35 0.35 1.0
Se Se38 1 0.92 0.85 0.15 1.0
Se Se39 1 0.08 0.65 0.65 1.0
Se Se40 1 0.33 0.43 0.86 1.0
Se Se41 1 0.67 0.07 0.36 1.0
Se Se42 1 0.67 0.57 0.14 1.0
Se Se43 1 0.33 0.93 0.64 1.0
Se Se44 1 0.91 0.31 0.02 1.0
Se Se45 1 0.09 0.19 0.52 1.0
Se Se46 1 0.09 0.69 0.98 1.0
Se Se47 1 0.91 0.81 0.48 1.0
| Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 0 32 o o o 0 16 o o o 0 35 o o o 0 24 o o o 0 20 o o o 0 28 o o o 1 21 o o o 1 29 o o o 1 25 o o o 1 17 o o o 1 34 o - o 1 33 o o o 2 30 o o o 2 22 o o o 2 26 o o o 2 33 o o o 2 18 o o o 2 34 o o o 3 35 o o o 3 32 o + o 3 19 o o o 3 27 o o o 3 31 o o o 3 23 o o o 4 20 o o o 4 35 o o o 4 24 o + o 4 39 + o o 4 28 o o o 4 47 o o o 4 31 o o o 5 46 o o - 5 30 o o o 5 29 o + o 5 38 - o o 5 25 o o o 5 21 o + o 5 34 o o o 6 29 o o o 6 45 o o o 6 30 o o o 6 37 - o o 6 26 o - o 6 33 o o o 6 22 o o o 7 32 o o o 7 23 o - o 7 27 o o o 7 36 + o o 7 31 o - o 7 28 o o o 7 44 o o + 8 47 - o o 8 39 o o o 8 45 o + o 8 22 o o o 8 26 o o o 8 43 o o o 9 27 o o - 9 42 o o o 9 23 o o - 9 44 o o o 9 46 + o - 9 38 o o o 10 41 o o o 10 24 o o o 10 20 o o o 10 47 o - o 10 37 o o o 10 45 + o o 11 36 o o o 11 44 - o + 11 46 o o o 11 21 o o + 11 40 o o o 11 25 o o + 12 36 o o o 12 43 o - o 12 19 o - o 12 16 o o o 12 40 o o o 12 32 o o o 13 17 o o o 13 41 o o o 13 33 o o o 13 42 o o o 13 18 o o o 13 37 o o o 14 42 o o o 14 34 o o o 14 18 o o o 14 17 o + o 14 41 o + o 14 38 o o o 15 39 o o o 15 16 o o o 15 40 o o o 15 43 o o o 15 35 o o o 15 19 o o o 16 43 o - o 17 42 o o o 18 41 o + o 19 40 o o o | data_CeSe2
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 11.14
_cell_length_b 17.19
_cell_length_c 8.21
_cell_angle_alpha 90.0
_cell_angle_beta 91.56
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural CeSe2
_chemical_formula_sum 'Ce16 Se32'
_cell_volume 1571.41
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 4 0.16 0.02 0.65 1.0
Ce Ce1 4 0.18 0.63 0.7 1.0
Ce Ce2 4 0.31 0.22 0.87 1.0
Ce Ce3 4 0.38 0.66 0.31 1.0
Se Se4 4 0.08 0.15 0.85 1.0
Se Se5 4 0.09 0.02 0.31 1.0
Se Se6 4 0.16 0.72 0.38 1.0
Se Se7 4 0.27 0.53 0.45 1.0
Se Se8 4 0.3 0.6 0.01 1.0
Se Se9 4 0.33 0.14 0.57 1.0
Se Se10 4 0.36 0.15 0.17 1.0
Se Se11 4 0.43 0.69 0.65 1.0
| P2_1/c
Se (4e) [Ce][Se][Ce]([Se])[Se].[Ce]
Se (4e) [Ce][Se][Ce][Se][Ce]([Se])[Se]
Ce (4e) [Se][Ce]([Se])([Se])([Se])([Se])[Se]
Ce (4e) [Se][Ce]([Se])([Se])([Se])([Se])[Se]
Ce (4e) [Se][Ce]([Se])([Se])([Se])([Se])[Se]
Ce (4e) [Se][Ce]([Se])([Se])([Se])([Se])[Se].[Se]
Se (4e) [Se][Ce]1[Se][Ce][Se]1.[Se]=[Ce]
Se (4e) [Se][Ce]1[Se][Ce][Se][Ce]([Se]1)[Se].[Se]
Se (4e) [Se][Ce][Se][Ce].[Se].[Se].[Ce]
Se (4e) [Se][Ce][Se][Ce]1[Se][Ce]([Se]1)[Se].[Se]
Se (4e) [Se][Ce][Se][Ce][Se][Ce]([Se])[Se]
Se (4e) [Se][Ce][Se][Ce][Se][Ce].[Se]=[Ce] | Ce16Se32 |
Mg Mg Zn Zn Zn Zn 2.99 2.99 13.53 90 90 120 | 3.0 3.0 13.5
90 90 119
Mg
0.33 0.67 0.75
Mg
0.67 0.33 0.25
Zn
0.67 0.33 0.92
Zn
0.67 0.33 0.58
Zn
0.33 0.67 0.42
Zn
0.33 0.67 0.08 | mb-mp-gap-000498 | Mg
Mg 1 7.0
Zn 1 2.9 2 129
Zn 1 2.9 2 22 3 0
Zn 4 2.7 2 40 1 0
Zn 2 2.9 5 107 4 180 | Mg Mg Zn Zn Zn Zn | data_MgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99
_cell_length_b 2.99
_cell_length_c 13.53
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn2
_chemical_formula_sum 'Mg2 Zn4'
_cell_volume 104.5
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33 0.67 0.75 1.0
Mg Mg1 1 0.67 0.33 0.25 1.0
Zn Zn2 1 0.67 0.33 0.92 1.0
Zn Zn3 1 0.67 0.33 0.58 1.0
Zn Zn4 1 0.33 0.67 0.42 1.0
Zn Zn5 1 0.33 0.67 0.08 1.0
| Mg Mg Zn Zn Zn Zn 0 3 - o o 0 3 o o o 0 3 o + o 0 2 - o o 0 2 o o o 0 2 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 5 o - o 1 5 o o o 1 5 + o o 1 4 o - o 1 4 o o o 1 4 + o o 1 1 + + o 1 1 o + o 1 1 + o o 2 5 o - + 2 5 o o + 2 5 + o + 2 2 + + o 2 2 o + o 2 2 + o o 3 4 o - o 3 4 o o o 3 4 + o o 3 3 + + o 3 3 o + o 3 3 + o o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o | data_MgZn2
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 2.99
_cell_length_b 2.99
_cell_length_c 13.53
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural MgZn2
_chemical_formula_sum 'Mg2 Zn4'
_cell_volume 104.5
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 2 0.33 0.67 0.75 1.0
Zn Zn1 4 0.33 0.67 0.42 1.0
| P6_3/mmc
Mg (2d) [Mg]1[Zn]2[Mg][Zn]1[Mg]2.[Zn]1[Mg][Zn][Mg]1.[Zn]1[Mg][Zn][Mg]1
Zn (4f) [Zn][Zn]1[Zn][Mg][Zn]21([Mg][Zn][Zn]2[Zn])[Zn]1[Zn][Mg][Zn]1 | Mg2Zn4 |
Mg Mg Mg Mg Sb Sb Sb Sb 11.49 3.2 5.45 90 96 90 | 11.5 3.2 5.4
90 96 90
Mg
0.88 0.50 0.71
Mg
0.62 0.00 0.29
Mg
0.38 0.00 0.71
Mg
0.12 0.50 0.29
Sb
0.62 0.50 0.78
Sb
0.88 0.00 0.22
Sb
0.12 0.00 0.78
Sb
0.38 0.50 0.22 | mb-mp-gap-000501 | Mg
Mg 1 3.9
Mg 2 3.8 1 102
Mg 3 3.9 2 102 1 130
Sb 1 3.0 2 52 3 -15
Sb 2 3.0 1 52 5 180
Sb 3 3.0 4 52 5 142
Sb 4 3.0 3 52 2 -15 | Mg Mg Mg Mg Sb Sb Sb Sb | data_MgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.49
_cell_length_b 3.2
_cell_length_c 5.45
_cell_angle_alpha 90.0
_cell_angle_beta 96.28
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSb
_chemical_formula_sum 'Mg4 Sb4'
_cell_volume 199.16
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.88 0.5 0.71 1.0
Mg Mg1 1 0.62 0.0 0.29 1.0
Mg Mg2 1 0.38 0.0 0.71 1.0
Mg Mg3 1 0.12 0.5 0.29 1.0
Sb Sb4 1 0.62 0.5 0.78 1.0
Sb Sb5 1 0.88 0.0 0.22 1.0
Sb Sb6 1 0.12 0.0 0.78 1.0
Sb Sb7 1 0.38 0.5 0.22 1.0
| Mg Mg Sb Sb 0 3 - o o 0 3 - + o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 o o + 0 2 + o + 0 0 + o o 1 3 - o - 1 3 o o - 1 3 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 1 + o o 2 2 + o o 3 3 + o o | data_MgSb
_symmetry_space_group_name_H-M C2/m
_cell_length_a 11.49
_cell_length_b 3.2
_cell_length_c 5.45
_cell_angle_alpha 90.0
_cell_angle_beta 96.28
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural MgSb
_chemical_formula_sum 'Mg4 Sb4'
_cell_volume 199.16
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.12 0.5 0.29 1.0
Sb Sb1 4 0.12 0.0 0.78 1.0
| C2/m
Sb (4i) [Mg][Sb]1[Mg][Sb]2[Mg][Mg][Sb]([Mg]1)[Mg][Mg]2
Mg (4i) [Sb][Mg][Sb]1[Sb][Mg]=[Sb][Sb]=[Mg]1.[Sb][Sb] | Mg4Sb4 |
La La Fe Fe O O O O O 7.55 4.07 4.13 89 91 85 | 7.5 4.1 4.1
89 91 85
La
1.00 0.00 0.00
La
0.50 0.87 0.99
Fe
0.24 0.47 0.51
Fe
0.77 0.51 0.50
O
0.22 0.50 0.00
O
0.79 0.54 1.00
O
0.50 0.60 0.49
O
0.19 0.01 0.51
O
0.80 0.01 0.49 | mb-mp-gap-000512 | La
La 1 6.5
Fe 2 3.3 1 72
Fe 2 3.2 1 6 3 -137
O 3 2.1 4 90 2 140
O 4 2.1 2 50 3 -134
O 4 2.1 3 13 2 -56
O 3 2.0 5 93 7 -119
O 4 2.0 1 50 6 -55 | La La Fe Fe O O O O O | data_La2Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55
_cell_length_b 4.07
_cell_length_c 4.13
_cell_angle_alpha 89.48
_cell_angle_beta 91.01
_cell_angle_gamma 85.94
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Fe2O5
_chemical_formula_sum 'La2 Fe2 O5'
_cell_volume 126.69
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 1.0 0.0 0.0 1.0
La La1 1 0.5 0.87 0.99 1.0
Fe Fe2 1 0.24 0.47 0.51 1.0
Fe Fe3 1 0.77 0.51 0.5 1.0
O O4 1 0.22 0.5 0.0 1.0
O O5 1 0.79 0.54 1.0 1.0
O O6 1 0.5 0.6 0.49 1.0
O O7 1 0.19 0.01 0.51 1.0
O O8 1 0.8 0.01 0.49 1.0
| La La Fe Fe O O O O O 0 5 o - - 0 5 o o - 0 8 o o - 0 8 o o o 0 4 + - o 0 4 + o o 0 7 + o - 0 7 + o o 1 6 o o o 1 6 o o + 1 4 o o + 1 5 o o o 2 7 o o o 2 7 o + o 2 4 o o o 2 4 o o + 2 6 o o o 3 6 o o o 3 8 o o o 3 8 o + o 3 5 o o - 3 5 o o o | data_La2Fe2O5
_symmetry_space_group_name_H-M P1
_cell_length_a 4.07
_cell_length_b 4.13
_cell_length_c 7.55
_cell_angle_alpha 91.01
_cell_angle_beta 94.06
_cell_angle_gamma 90.52
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Fe2O5
_chemical_formula_sum 'La2 Fe2 O5'
_cell_volume 126.69
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.0 1.0 0.0 1.0
La La1 1 0.87 0.01 0.5 1.0
Fe Fe2 1 0.47 0.49 0.76 1.0
Fe Fe3 1 0.51 0.5 0.23 1.0
O O4 1 0.01 0.49 0.81 1.0
O O5 1 0.01 0.51 0.2 1.0
O O6 1 0.5 1.0 0.78 1.0
O O7 1 0.54 0.0 0.21 1.0
O O8 1 0.6 0.51 0.5 1.0
| P1
O (1a) O1[Fe@]23[La]4[Fe@@]51[La]2[La@]345
O (1a) O1[Fe@]23[La]4[Fe@@]51[La]2[La@]345
O (1a) O1[Fe]2[La]3[Fe]1[La]23
O (1a) O1[Fe]2[La]3[Fe]1[La]23
O (1a) [La][Fe]1O[Fe]O[La]1
Fe (1a) [O][Fe]([O])([O])([O])[O]
Fe (1a) [O][Fe]([O])([O])([O])[O]
La (1a) [O][La]([O])([O])([O])([O])([O])([O])[O]
La (1a) [O][La]([O])([O])([O])([O])([O])[O].[O] | Fe2La2O5 |
Na V O O O 3.77 3.77 3.77 90 90 90 | 3.8 3.8 3.8
90 90 90
Na
0.50 0.50 0.50
V
0.00 0.00 0.00
O
0.50 0.00 0.00
O
0.00 0.50 0.00
O
0.00 0.00 0.50 | mb-mp-gap-000522 | Na
V 1 3.3
O 2 1.9 1 55
O 2 1.9 1 55 3 -120
O 2 1.9 1 55 3 120 | Na V O O O | data_NaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77
_cell_length_b 3.77
_cell_length_c 3.77
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVO3
_chemical_formula_sum 'Na1 V1 O3'
_cell_volume 53.75
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.5 0.5 0.5 1.0
V V1 1 0.0 0.0 0.0 1.0
O O2 1 0.5 0.0 0.0 1.0
O O3 1 0.0 0.5 0.0 1.0
O O4 1 0.0 0.0 0.5 1.0
| Na V O O O 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o o o 0 2 o o + 0 2 o + o 0 2 o + + 1 2 - o o 1 2 o o o 1 3 o - o 1 3 o o o 1 4 o o - 1 4 o o o | data_NaVO3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.77
_cell_length_b 3.77
_cell_length_c 3.77
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural NaVO3
_chemical_formula_sum 'Na1 V1 O3'
_cell_volume 53.75
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.5 0.5 0.5 1.0
V V1 1 0.0 0.0 0.0 1.0
O O2 3 0.0 0.0 0.5 1.0
| Pm-3m
V (1a) [O][V]([O])([O])([O])([O])[O]
Na (1b) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]
O (3d) [V]O[V] | NaO3V |
La La La La La La La Sm Mn Mn Mn Mn Mn Fe Fe Fe O O O O O O O O O O O O O O O O O O O O O O O O 7.83 7.84 7.83 90 89 89 | 7.8 7.8 7.8
90 89 89
La
0.25 0.25 0.25
La
0.25 0.25 0.75
La
0.25 0.75 0.25
La
0.25 0.75 0.75
La
0.75 0.25 0.75
La
0.75 0.75 0.25
La
0.75 0.75 0.75
Sm
0.75 0.24 0.25
Mn
1.00 0.50 0.00
Mn
1.00 0.50 0.50
Mn
0.50 0.00 0.50
Mn
0.50 0.50 0.00
Mn
0.50 0.50 0.50
Fe
1.00 0.00 0.00
Fe
1.00 0.00 0.50
Fe
0.50 0.00 0.00
O
0.24 1.00 0.00
O
0.26 0.00 0.50
O
0.25 0.50 0.00
O
0.25 0.50 0.50
O
0.76 0.00 0.00
O
0.74 0.00 0.50
O
0.75 0.50 0.00
O
0.75 0.50 0.50
O
1.00 0.25 0.00
O
1.00 0.26 0.50
O
1.00 0.75 0.00
O
1.00 0.74 0.50
O
0.50 0.26 0.00
O
0.50 0.25 0.50
O
0.50 0.74 0.00
O
0.50 0.75 0.50
O
1.00 0.00 0.24
O
1.00 1.00 0.76
O
1.00 0.50 0.25
O
1.00 0.50 0.75
O
0.50 0.00 0.26
O
0.50 0.00 0.74
O
0.50 0.50 0.25
O
0.50 0.50 0.75 | mb-mp-gap-000524 | La
La 1 3.9
La 1 4.0 2 90
La 3 3.9 2 45 1 180
La 2 3.9 1 90 4 -90
La 3 3.9 4 90 1 -90
La 6 3.9 4 45 5 -55
Sm 1 3.9 5 45 6 55
Mn 8 3.4 6 54 1 135
Mn 6 3.4 5 35 8 -90
Mn 8 3.4 2 35 5 90
Mn 6 3.4 1 35 8 90
Mn 6 3.4 2 0 5 60
Fe 8 3.3 9 71 11 180
Fe 8 3.4 5 54 11 -91
Fe 8 3.4 1 54 11 91
O 3 2.7 12 91 6 90
O 11 1.9 2 54 1 -59
O 12 2.0 1 55 3 -59
O 13 2.0 2 55 1 60
O 14 1.9 16 1 8 -4
O 11 1.9 15 0 8 -2
O 9 2.0 12 0 8 -2
O 13 2.0 10 0 8 0
O 9 2.0 14 0 21 45
O 10 1.9 15 0 24 -41
O 9 2.0 6 54 23 121
O 10 1.9 24 90 6 44
O 12 1.9 16 0 23 -49
O 11 1.9 13 0 22 -45
O 12 1.9 19 90 23 -138
O 13 2.0 6 54 20 -60
O 14 1.9 15 1 21 48
O 7 2.7 28 62 10 145
O 9 2.0 10 0 26 45
O 10 2.0 28 90 26 -132
O 11 1.9 16 0 22 46
O 11 1.9 18 90 22 136
O 13 2.0 12 0 29 44
O 13 2.0 20 90 24 -133 | La La La La La La La Sm Mn Mn Mn Mn Mn Fe Fe Fe O O O O O O O O O O O O O O O O O O O O O O O O | data_La7SmMn5(FeO8)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83
_cell_length_b 7.84
_cell_length_c 7.83
_cell_angle_alpha 90.02
_cell_angle_beta 89.99
_cell_angle_gamma 89.98
_symmetry_Int_Tables_number 1
_chemical_formula_structural La7SmMn5(FeO8)3
_chemical_formula_sum 'La7 Sm1 Mn5 Fe3 O24'
_cell_volume 480.69
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25 0.25 0.25 1.0
La La1 1 0.25 0.25 0.75 1.0
La La2 1 0.25 0.75 0.25 1.0
La La3 1 0.25 0.75 0.75 1.0
La La4 1 0.75 0.25 0.75 1.0
La La5 1 0.75 0.75 0.25 1.0
La La6 1 0.75 0.75 0.75 1.0
Sm Sm7 1 0.75 0.24 0.25 1.0
Mn Mn8 1 1.0 0.5 0.0 1.0
Mn Mn9 1 1.0 0.5 0.5 1.0
Mn Mn10 1 0.5 0.0 0.5 1.0
Mn Mn11 1 0.5 0.5 0.0 1.0
Mn Mn12 1 0.5 0.5 0.5 1.0
Fe Fe13 1 1.0 0.0 0.0 1.0
Fe Fe14 1 1.0 0.0 0.5 1.0
Fe Fe15 1 0.5 0.0 0.0 1.0
O O16 1 0.24 1.0 0.0 1.0
O O17 1 0.26 0.0 0.5 1.0
O O18 1 0.25 0.5 0.0 1.0
O O19 1 0.25 0.5 0.5 1.0
O O20 1 0.76 0.0 0.0 1.0
O O21 1 0.74 0.0 0.5 1.0
O O22 1 0.75 0.5 0.0 1.0
O O23 1 0.75 0.5 0.5 1.0
O O24 1 1.0 0.25 0.0 1.0
O O25 1 1.0 0.26 0.5 1.0
O O26 1 1.0 0.75 0.0 1.0
O O27 1 1.0 0.74 0.5 1.0
O O28 1 0.5 0.26 0.0 1.0
O O29 1 0.5 0.25 0.5 1.0
O O30 1 0.5 0.74 0.0 1.0
O O31 1 0.5 0.75 0.5 1.0
O O32 1 1.0 0.0 0.24 1.0
O O33 1 1.0 1.0 0.76 1.0
O O34 1 1.0 0.5 0.25 1.0
O O35 1 1.0 0.5 0.75 1.0
O O36 1 0.5 0.0 0.26 1.0
O O37 1 0.5 0.0 0.74 1.0
O O38 1 0.5 0.5 0.25 1.0
O O39 1 0.5 0.5 0.75 1.0
| La La La La La La La Sm Mn Mn Mn Mn Mn Fe Fe Fe O O O O O O O O O O O O O O O O O O O O O O O O 0 16 o - o 0 32 - o o 0 24 - o o 0 34 - o o 0 25 - o o 0 36 o o o 0 17 o o o 0 28 o o o 0 18 o o o 0 38 o o o 0 29 o o o 0 19 o o o 1 16 o - + 1 33 - - o 1 35 - o o 1 25 - o o 1 24 - o + 1 37 o o o 1 17 o o o 1 39 o o o 1 29 o o o 1 19 o o o 1 28 o o + 1 18 o o + 2 26 - o o 2 34 - o o 2 27 - o o 2 16 o o o 2 32 - + o 2 30 o o o 2 18 o o o 2 38 o o o 2 31 o o o 2 19 o o o 2 36 o + o 2 17 o + o 3 35 - o o 3 27 - o o 3 26 - o + 3 16 o o + 3 33 - o o 3 39 o o o 3 31 o o o 3 19 o o o 3 30 o o + 3 18 o o + 3 37 o + o 3 17 o + o 4 37 o o o 4 21 o o o 4 39 o o o 4 29 o o o 4 23 o o o 4 28 o o + 4 22 o o + 4 20 o o + 4 33 o - o 4 35 o o o 4 25 o o o 4 24 o o + 5 30 o o o 5 22 o o o 5 38 o o o 5 31 o o o 5 23 o o o 5 36 o + o 5 21 o + o 5 26 o o o 5 34 o o o 5 27 o o o 5 32 o + o 5 20 o + o 6 39 o o o 6 31 o o o 6 23 o o o 6 30 o o + 6 22 o o + 6 37 o + o 6 21 o + o 6 35 o o o 6 27 o o o 6 26 o o + 6 20 o + + 6 33 o o o 7 36 o o o 7 21 o o o 7 28 o o o 7 22 o o o 7 38 o o o 7 29 o o o 7 23 o o o 7 32 o o o 7 20 o o o 7 24 o o o 7 34 o o o 7 25 o o o 8 34 o o o 8 24 o o o 8 22 o o o 8 18 + o o 8 26 o o o 8 35 o o - 9 34 o o o 9 25 o o o 9 23 o o o 9 19 + o o 9 35 o o o 9 27 o o o 10 37 o o o 10 17 o o o 10 31 o - o 10 36 o o o 10 29 o o o 10 21 o o o 11 30 o o o 11 18 o o o 11 39 o o - 11 38 o o o 11 28 o o o 11 22 o o o 12 39 o o o 12 31 o o o 12 19 o o o 12 38 o o o 12 29 o o o 12 23 o o o 13 26 o - o 13 32 o o o 13 24 o o o 13 20 o o o 13 16 + - o 13 33 o - - 14 32 o o o 14 25 o o o 14 21 o o o 14 17 + o o 14 33 o - o 14 27 o - o 15 37 o o - 15 30 o - o 15 16 o - o 15 36 o o o 15 28 o o o 15 20 o o o | data_La7SmMn5(FeO8)3
_symmetry_space_group_name_H-M Cm
_cell_length_a 11.07
_cell_length_b 11.07
_cell_length_c 7.84
_cell_angle_alpha 90.0
_cell_angle_beta 90.03
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural La7SmMn5(FeO8)3
_chemical_formula_sum 'La14 Sm2 Mn10 Fe6 O48'
_cell_volume 961.38
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 4 0.0 0.25 0.75 1.0
La La1 4 0.5 0.25 0.25 1.0
La La2 2 0.25 0.0 0.75 1.0
La La3 2 0.25 0.5 0.25 1.0
La La4 2 0.25 0.5 0.75 1.0
Sm Sm5 2 0.25 0.0 0.24 1.0
Mn Mn6 4 0.25 0.25 0.5 1.0
Mn Mn7 2 0.0 0.0 0.5 1.0
Mn Mn8 2 0.5 0.0 0.0 1.0
Mn Mn9 2 0.5 0.0 0.5 1.0
Fe Fe10 4 0.25 0.25 0.0 1.0
Fe Fe11 2 0.0 0.0 0.0 1.0
O O12 4 0.12 0.38 0.0 1.0
O O13 4 0.12 0.12 0.0 1.0
O O14 4 0.12 0.37 0.5 1.0
O O15 4 0.13 0.12 0.5 1.0
O O16 4 0.25 0.25 0.74 1.0
O O17 4 0.25 0.25 0.26 1.0
O O18 4 0.37 0.12 0.5 1.0
O O19 4 0.38 0.37 0.5 1.0
O O20 4 0.38 0.38 1.0 1.0
O O21 4 0.38 0.12 0.0 1.0
O O22 2 0.0 0.0 0.75 1.0
O O23 2 0.0 0.0 0.25 1.0
O O24 2 0.5 0.0 0.25 1.0
O O25 2 0.5 0.0 0.75 1.0
| Cm
O (1a) O1[Mn@]23[La]4[Fe@@]51[La]2[Sm@]345
O (1a) [Mn]O[Fe]
O (1a) [Mn]O[Mn]
O (1a) [Mn]O[Mn]
Fe (1a) [O][Fe]([O])([O])([O])([O])[O]
La (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]
La (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]
La (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]
Mn (1a) [O][Mn]([O])([O])([O])([O])[O]
Mn (1a) [O][Mn]([O])([O])([O])([O])[O]
Mn (1a) [O][Mn]([O])([O])([O])([O])[O]
Sm (1a) [O][Sm]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]
O (2b) [Fe]O[Fe]
O (2b) [Fe]O[Fe]
O (2b) [Mn]O[Fe]
O (2b) [Mn]O[Fe]
O (2b) [Mn]O[Fe]
O (2b) [Mn]O[Fe]
O (2b) [Mn]O[Mn]
O (2b) [Mn]O[Mn]
O (2b) [Mn]O[Mn]
O (2b) [Mn]O[Mn]
Fe (2b) [O][Fe]([O])([O])([O])([O])[O]
La (2b) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]
La (2b) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]
Mn (2b) [O][Mn]([O])([O])([O])([O])[O] | Fe3La7Mn5O24Sm |
Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S 6.88 8.29 12.31 100 90 90 | 6.9 8.3 12.3
100 90 90
Ca
0.22 0.00 0.25
Ca
0.78 0.00 0.75
Sn
0.22 0.43 0.06
Sn
0.22 0.57 0.44
Sn
0.78 0.57 0.94
Sn
0.78 0.43 0.56
Sn
0.70 0.31 0.16
Sn
0.70 0.69 0.34
Sn
0.30 0.69 0.84
Sn
0.30 0.31 0.66
S
0.85 0.02 0.17
S
0.85 0.98 0.33
S
0.15 0.98 0.83
S
0.15 0.02 0.67
S
0.39 0.16 0.09
S
0.39 0.84 0.41
S
0.61 0.84 0.91
S
0.61 0.16 0.59
S
0.43 0.40 0.87
S
0.43 0.60 0.63
S
0.57 0.60 0.13
S
0.57 0.40 0.37
S
0.90 0.28 0.98
S
0.90 0.72 0.52
S
0.10 0.72 0.02
S
0.10 0.28 0.48
S
0.02 0.50 0.25
S
0.98 0.50 0.75 | mb-mp-gap-000527 | Ca
Ca 1 7.2
Sn 1 4.6 2 124
Sn 3 4.6 1 65 2 -39
Sn 2 4.9 4 66 1 180
Sn 4 4.4 2 32 5 66
Sn 3 3.7 1 63 6 43
Sn 7 3.5 4 48 6 -69
Sn 5 3.7 4 37 6 -178
Sn 9 3.5 6 48 4 69
S 7 2.6 1 73 6 89
S 8 2.6 7 135 4 -151
S 9 2.6 4 86 10 -162
S 10 2.6 2 73 1 70
S 7 2.5 3 43 1 32
S 8 2.5 4 43 12 -7
S 9 2.5 5 43 13 7
S 10 2.5 6 43 2 -32
S 10 2.6 9 50 5 35
S 9 2.6 10 50 4 -35
S 8 2.6 7 50 3 -35
S 7 2.6 8 50 6 35
S 5 2.7 2 42 19 121
S 8 2.6 6 44 12 0
S 3 2.7 21 83 16 75
S 10 2.6 4 44 1 -35
S 3 2.7 4 31 25 -73
S 5 2.7 6 31 23 73 | Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S | data_CaSn4S9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88
_cell_length_b 8.29
_cell_length_c 12.31
_cell_angle_alpha 100.69
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSn4S9
_chemical_formula_sum 'Ca2 Sn8 S18'
_cell_volume 689.64
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.22 0.0 0.25 1.0
Ca Ca1 1 0.78 0.0 0.75 1.0
Sn Sn2 1 0.22 0.43 0.06 1.0
Sn Sn3 1 0.22 0.57 0.44 1.0
Sn Sn4 1 0.78 0.57 0.94 1.0
Sn Sn5 1 0.78 0.43 0.56 1.0
Sn Sn6 1 0.7 0.31 0.16 1.0
Sn Sn7 1 0.7 0.69 0.34 1.0
Sn Sn8 1 0.3 0.69 0.84 1.0
Sn Sn9 1 0.3 0.31 0.66 1.0
S S10 1 0.85 0.02 0.17 1.0
S S11 1 0.85 0.98 0.33 1.0
S S12 1 0.15 0.98 0.83 1.0
S S13 1 0.15 0.02 0.67 1.0
S S14 1 0.39 0.16 0.09 1.0
S S15 1 0.39 0.84 0.41 1.0
S S16 1 0.61 0.84 0.91 1.0
S S17 1 0.61 0.16 0.59 1.0
S S18 1 0.43 0.4 0.87 1.0
S S19 1 0.43 0.6 0.63 1.0
S S20 1 0.57 0.6 0.13 1.0
S S21 1 0.57 0.4 0.37 1.0
S S22 1 0.9 0.28 0.98 1.0
S S23 1 0.9 0.72 0.52 1.0
S S24 1 0.1 0.72 0.02 1.0
S S25 1 0.1 0.28 0.48 1.0
S S26 1 0.02 0.5 0.25 1.0
S S27 1 0.98 0.5 0.75 1.0
| Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S 0 11 - - o 0 10 - o o 0 15 o - o 0 14 o o o 1 16 o - o 1 17 o o o 1 12 + - o 1 13 + o o 2 22 - o - 2 24 o o o 2 26 o o o 2 18 o o - 2 14 o o o 2 20 o o o 3 26 o o o 3 25 o o o 3 23 - o o 3 21 o o o 3 15 o o o 3 19 o o o 4 18 o o o 4 16 o o o 4 20 o o + 4 27 o o o 4 22 o o o 4 24 + o + 5 21 o o o 5 17 o o o 5 19 o o o 5 25 + o o 5 23 o o o 5 27 o o o 6 14 o o o 6 20 o o o 6 21 o o o 6 22 o o - 6 10 o o o 6 26 + o o 7 20 o o o 7 21 o o o 7 15 o o o 7 26 + o o 7 11 o o o 7 23 o o o 8 27 - o o 8 12 o o o 8 24 o o + 8 19 o o o 8 18 o o o 8 16 o o o 9 25 o o o 9 13 o o o 9 27 - o o 9 17 o o o 9 19 o o o 9 18 o o o 10 11 o - o 12 13 o + o | data_CaSn4S9
_symmetry_space_group_name_H-M P2/c
_cell_length_a 8.29
_cell_length_b 6.88
_cell_length_c 12.31
_cell_angle_alpha 90.0
_cell_angle_beta 100.69
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 13
_chemical_formula_structural CaSn4S9
_chemical_formula_sum 'Ca2 Sn8 S18'
_cell_volume 689.64
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 2 0.0 0.22 0.75 1.0
Sn Sn1 4 0.31 0.3 0.16 1.0
Sn Sn2 4 0.43 0.22 0.56 1.0
S S3 4 0.02 0.15 0.17 1.0
S S4 4 0.16 0.39 0.59 1.0
S S5 4 0.28 0.1 0.98 1.0
S S6 4 0.4 0.43 0.37 1.0
S S7 2 0.5 0.02 0.75 1.0
| P2/c
Ca (2e) [S]S[Ca].[S].[S].[S].[S]
S (2f) [S][Sn]S([Sn][S])([Sn])[Sn]
S (4g) [Ca]SS[Sn]
S (4g) [Ca][S]([Sn])[Sn]
Sn (4g) [S][Sn]([S])([S])[S].[S].[S]
Sn (4g) [S][Sn]([S])([S])[S].[S].[S]
S (4g) [S][Sn]S([Sn])([Sn])[Sn]
S (4g) [S][Sn][S]([Sn])[Sn].[S][Ca] | Ca2S18Sn8 |
Li Li Li Li Li Li Li Li Li Mn Mn Co Co Co Co Co O O O O O O O O O O O O O O O O 2.85 19.62 5.26 96 90 90 | 2.9 19.6 5.3
96 90 90
Li
0.50 0.00 0.50
Li
0.00 0.13 0.75
Li
0.50 0.25 0.01
Li
0.00 0.38 0.25
Li
0.50 0.50 0.49
Li
0.00 0.88 0.25
Li
0.50 0.75 1.00
Li
0.00 0.62 0.75
Li
0.50 0.38 0.75
Mn
0.00 0.00 1.00
Mn
0.00 0.75 0.50
Co
0.50 0.13 0.25
Co
0.00 0.26 0.54
Co
0.00 0.49 0.96
Co
0.50 0.62 0.25
Co
0.50 0.88 0.75
O
0.50 0.94 0.11
O
0.00 0.07 0.37
O
0.50 0.20 0.60
O
0.00 0.31 0.86
O
0.50 0.45 0.12
O
0.00 0.82 0.87
O
0.50 0.69 0.62
O
0.00 0.57 0.37
O
0.50 0.06 0.88
O
0.00 0.18 0.13
O
0.50 0.30 0.38
O
0.00 0.44 0.64
O
0.50 0.55 0.90
O
0.00 0.93 0.63
O
0.50 0.81 0.39
O
0.00 0.68 0.13 | mb-mp-gap-000530 | Li
Li 1 3.0
Li 2 5.1 1 89
Li 3 3.0 2 89 1 179
Li 4 3.0 3 123 2 108
Li 5 7.8 4 126 3 131
Li 6 5.1 5 43 4 145
Li 7 3.0 5 28 4 -1
Li 5 2.9 4 61 3 -72
Mn 2 2.9 1 60 3 180
Mn 8 2.9 6 0 7 33
Co 3 2.9 1 0 2 33
Co 9 2.8 4 60 2 -3
Co 9 2.8 5 60 8 4
Co 5 2.9 8 61 11 0
Co 7 2.9 6 31 11 -180
O 6 2.1 16 93 11 -145
O 12 1.9 1 47 2 -56
O 13 1.9 12 41 2 60
O 13 1.8 9 47 19 97
O 5 2.1 4 47 15 -50
O 16 2.0 7 46 11 59
O 11 1.9 8 47 7 55
O 15 1.9 8 45 5 58
O 10 1.9 2 47 1 55
O 12 1.9 3 49 13 63
O 13 1.9 3 42 4 -61
O 14 1.8 5 45 9 -56
O 14 1.9 8 48 5 63
O 16 2.0 6 46 22 -86
O 11 2.0 6 46 16 -56
O 15 1.9 11 48 24 86 | Li Li Li Li Li Li Li Li Li Mn Mn Co Co Co Co Co O O O O O O O O O O O O O O O O | data_Li9Mn2Co5O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85
_cell_length_b 19.62
_cell_length_c 5.26
_cell_angle_alpha 96.67
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li9Mn2Co5O16
_chemical_formula_sum 'Li9 Mn2 Co5 O16'
_cell_volume 292.15
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.5 0.0 0.5 1.0
Li Li1 1 0.0 0.13 0.75 1.0
Li Li2 1 0.5 0.25 0.01 1.0
Li Li3 1 0.0 0.38 0.25 1.0
Li Li4 1 0.5 0.5 0.49 1.0
Li Li5 1 0.0 0.88 0.25 1.0
Li Li6 1 0.5 0.75 1.0 1.0
Li Li7 1 0.0 0.62 0.75 1.0
Li Li8 1 0.5 0.38 0.75 1.0
Mn Mn9 1 0.0 0.0 1.0 1.0
Mn Mn10 1 0.0 0.75 0.5 1.0
Co Co11 1 0.5 0.13 0.25 1.0
Co Co12 1 0.0 0.26 0.54 1.0
Co Co13 1 0.0 0.49 0.96 1.0
Co Co14 1 0.5 0.62 0.25 1.0
Co Co15 1 0.5 0.88 0.75 1.0
O O16 1 0.5 0.94 0.11 1.0
O O17 1 0.0 0.07 0.37 1.0
O O18 1 0.5 0.2 0.6 1.0
O O19 1 0.0 0.31 0.86 1.0
O O20 1 0.5 0.45 0.12 1.0
O O21 1 0.0 0.82 0.87 1.0
O O22 1 0.5 0.69 0.62 1.0
O O23 1 0.0 0.57 0.37 1.0
O O24 1 0.5 0.06 0.88 1.0
O O25 1 0.0 0.18 0.13 1.0
O O26 1 0.5 0.3 0.38 1.0
O O27 1 0.0 0.44 0.64 1.0
O O28 1 0.5 0.55 0.9 1.0
O O29 1 0.0 0.93 0.63 1.0
O O30 1 0.5 0.81 0.39 1.0
O O31 1 0.0 0.68 0.13 1.0
| Li Li Li Li Li Li Li Li Li Mn Mn Co Co Co Co Co O O O O O O O O O O O O O O O O 0 29 o - o 0 29 + - o 0 17 o o o 0 17 + o o 0 16 o - o 0 24 o o o 1 24 - o o 1 24 o o o 1 18 - o o 1 18 o o o 1 17 o o o 1 25 o o + 2 25 o o o 2 25 + o o 2 19 o o - 2 19 + o - 2 18 o o - 2 26 o o o 3 26 - o o 3 26 o o o 3 20 - o o 3 20 o o o 3 19 o o - 3 27 o o o 4 27 o o o 4 27 + o o 4 23 o o o 4 23 + o o 4 20 o o o 4 28 o o o 5 30 - o o 5 30 o o o 5 16 - o o 5 16 o o o 5 21 o o - 5 29 o o o 6 31 o o + 6 31 + o + 6 21 o o o 6 21 + o o 6 22 o o o 6 30 o o + 7 28 - o o 7 28 o o o 7 22 - o o 7 22 o o o 7 23 o o o 7 31 o o + 8 19 o o o 8 19 + o o 8 27 o o o 8 27 + o o 8 26 o o o 8 20 o o + 9 16 - - + 9 16 o - + 9 24 - o o 9 24 o o o 9 29 o - o 9 17 o o + 10 22 - o o 10 22 o o o 10 30 - o o 10 30 o o o 10 31 o o o 10 21 o o o 11 17 o o o 11 17 + o o 11 25 o o o 11 25 + o o 11 24 o o - 11 18 o o o 12 18 - o o 12 18 o o o 12 26 - o o 12 26 o o o 12 19 o o o 13 20 - o + 13 20 o o + 13 28 - o o 13 28 o o o 13 27 o o o 14 23 o o o 14 23 + o o 14 31 o o o 14 31 + o o 14 28 o o - 14 22 o o o 15 21 o o o 15 21 + o o 15 29 o o o 15 29 + o o 15 30 o o o 15 16 o o + | data_Li9Mn2Co5O16
_symmetry_space_group_name_H-M P2/m
_cell_length_a 5.26
_cell_length_b 2.85
_cell_length_c 19.62
_cell_angle_alpha 90.0
_cell_angle_beta 96.67
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 10
_chemical_formula_structural Li9Mn2Co5O16
_chemical_formula_sum 'Li9 Mn2 Co5 O16'
_cell_volume 292.15
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 2 0.0 0.0 0.25 1.0
Li Li1 2 0.25 0.5 0.87 1.0
Li Li2 2 0.26 0.5 0.38 1.0
Li Li3 1 0.0 0.5 0.5 1.0
Li Li4 1 0.5 0.0 0.0 1.0
Li Li5 1 0.5 0.0 0.5 1.0
Mn Mn6 2 0.25 0.0 0.13 1.0
Co Co7 2 0.21 0.0 0.62 1.0
Co Co8 2 0.5 0.5 0.75 1.0
Co Co9 1 0.0 0.5 0.0 1.0
O O10 2 0.11 0.0 0.43 1.0
O O11 2 0.12 0.0 0.94 1.0
O O12 2 0.13 0.5 0.18 1.0
O O13 2 0.15 0.5 0.68 1.0
O O14 2 0.36 0.5 0.07 1.0
O O15 2 0.37 0.5 0.57 1.0
O O16 2 0.38 0.0 0.3 1.0
O O17 2 0.38 0.0 0.8 1.0
| P2/m
Co (1b) [O][Co]([O])([O])([O])([O])[O]
Li (1d) [Li][O].[O].[O].[O].[O].[O]
Li (1f) [Li][O].[O].[O].[O].[O].[O]
Li (1g) [Li][O].[O].[O].[O].[O].[O]
O (2m) [Co]O[Co].[Li][Li].[Li].[Co]
O (2m) [Li]O[Co]([Li])[Li].[Li].[Li]
O (2m) [Li][Co](O[Co])[Mn].[Li][Li]
Li (2m) [Li][O].[O].[O].[O].[O].[O]
O (2m) [Mn][Co]O[Co].[Li][Li].[Li]
Co (2m) [O][Co]([O])([O])([O])[O].[O]
Mn (2m) [O][Mn]([O])([O])([O])([O])[O]
O (2n) [Li][Co]O[Co].[Li][Li].[Co]
O (2n) [Li][Co]O[Co].[Li][Li].[Li]
O (2n) [Li][Mn](O[Mn])[Co].[Li][Li]
Li (2n) [Li][O].[O].[O].[O].[O].[O]
Li (2n) [Li][O].[O].[O].[O].[O].[O]
O (2n) [Mn]O[Mn][Co].[Li][Li].[Li]
Co (2n) [O][Co]([O])([O])([O])([O])[O] | Co5Li9Mn2O16 |
Zn Zn Zn Zn Se Se Se Se Se Se Se Se 6.37 6.37 6.37 90 90 90 | 6.4 6.4 6.4
90 90 90
Zn
0.50 0.50 0.00
Zn
0.50 0.00 0.50
Zn
0.00 0.50 0.50
Zn
0.00 0.00 0.00
Se
0.11 0.89 0.39
Se
0.89 0.39 0.11
Se
0.39 0.11 0.89
Se
0.61 0.61 0.61
Se
0.89 0.11 0.61
Se
0.11 0.61 0.89
Se
0.61 0.89 0.11
Se
0.39 0.39 0.39 | mb-mp-gap-000539 | Zn
Zn 1 4.5
Zn 1 4.5 2 60
Zn 1 4.5 2 60 3 -71
Se 3 2.7 1 69 2 145
Se 1 2.7 2 69 5 125
Se 2 2.7 3 69 5 107
Se 7 3.9 5 38 6 42
Se 2 2.7 6 57 7 -60
Se 3 2.7 5 86 8 62
Se 1 2.7 8 63 5 67
Se 8 2.4 1 41 2 -37 | Zn Zn Zn Zn Se Se Se Se Se Se Se Se | data_ZnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37
_cell_length_b 6.37
_cell_length_c 6.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSe2
_chemical_formula_sum 'Zn4 Se8'
_cell_volume 258.98
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.5 0.5 0.0 1.0
Zn Zn1 1 0.5 0.0 0.5 1.0
Zn Zn2 1 0.0 0.5 0.5 1.0
Zn Zn3 1 0.0 0.0 0.0 1.0
Se Se4 1 0.11 0.89 0.39 1.0
Se Se5 1 0.89 0.39 0.11 1.0
Se Se6 1 0.39 0.11 0.89 1.0
Se Se7 1 0.61 0.61 0.61 1.0
Se Se8 1 0.89 0.11 0.61 1.0
Se Se9 1 0.11 0.61 0.89 1.0
Se Se10 1 0.61 0.89 0.11 1.0
Se Se11 1 0.39 0.39 0.39 1.0
| Zn Zn Zn Zn Se Se Se Se Se Se Se Se 0 6 o o - 0 11 o o o 0 9 o o - 0 5 o o o 0 7 o o - 0 10 o o o 1 4 o - o 1 11 o o o 1 6 o o o 1 10 o - o 1 7 o - o 1 8 o o o 2 5 - o o 2 8 - o o 2 7 - o o 2 11 o o o 2 4 o o o 2 9 o o o 3 10 - - o 3 8 - o - 3 5 - o o 3 9 o - - 3 4 o - o 3 6 o o - 4 8 - + o 5 9 + o - 6 10 o - + 7 11 o o o | data_ZnSe2
_symmetry_space_group_name_H-M Pa-3
_cell_length_a 6.37
_cell_length_b 6.37
_cell_length_c 6.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 205
_chemical_formula_structural ZnSe2
_chemical_formula_sum 'Zn4 Se8'
_cell_volume 258.98
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x, y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'
9 'z, x, y'
10 '-z, -x, -y'
11 'z+1/2, -x+1/2, -y'
12 '-z+1/2, x+1/2, y'
13 '-z, x+1/2, -y+1/2'
14 'z, -x+1/2, y+1/2'
15 '-z+1/2, -x, y+1/2'
16 'z+1/2, x, -y+1/2'
17 'y, z, x'
18 '-y, -z, -x'
19 '-y, z+1/2, -x+1/2'
20 'y, -z+1/2, x+1/2'
21 '-y+1/2, -z, x+1/2'
22 'y+1/2, z, -x+1/2'
23 'y+1/2, -z+1/2, -x'
24 '-y+1/2, z+1/2, x'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 4 0.0 0.0 0.0 1.0
Se Se1 8 0.11 0.61 0.89 1.0
| Pa-3
Zn (4a) [Se][Zn]([Se])([Se])([Se])([Se])[Se]
Se (8c) [Zn][Se][Se].[Zn].[Zn] | Se8Zn4 |
Sm Sm Sm Sm Mn Mn Mn Mn Mn Mn Mn Mn 5.18 5.18 8.97 90 90 115 | 5.2 5.2 9.0
90 90 115
Sm
0.67 0.33 0.56
Sm
0.33 0.67 0.44
Sm
0.33 0.67 0.06
Sm
0.67 0.33 0.94
Mn
0.00 0.00 0.50
Mn
0.00 0.00 0.00
Mn
0.15 0.34 0.75
Mn
0.16 0.84 0.75
Mn
0.66 0.85 0.75
Mn
0.85 0.66 0.25
Mn
0.84 0.16 0.25
Mn
0.34 0.15 0.25 | mb-mp-gap-000541 | Sm
Sm 1 3.1
Sm 2 3.3 1 112
Sm 1 3.3 2 112 3 180
Mn 1 3.2 2 61 3 -90
Mn 3 3.2 5 62 2 180
Mn 5 2.7 1 64 4 33
Mn 7 2.6 2 66 5 -148
Mn 8 2.6 7 66 1 -35
Mn 2 3.1 3 58 1 32
Mn 10 2.6 1 66 5 -87
Mn 11 2.6 5 30 6 20 | Sm Sm Sm Sm Mn Mn Mn Mn Mn Mn Mn Mn | data_SmMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18
_cell_length_b 5.18
_cell_length_c 8.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 115.13
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMn2
_chemical_formula_sum 'Sm4 Mn8'
_cell_volume 217.89
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.67 0.33 0.56 1.0
Sm Sm1 1 0.33 0.67 0.44 1.0
Sm Sm2 1 0.33 0.67 0.06 1.0
Sm Sm3 1 0.67 0.33 0.94 1.0
Mn Mn4 1 0.0 0.0 0.5 1.0
Mn Mn5 1 0.0 0.0 0.0 1.0
Mn Mn6 1 0.15 0.34 0.75 1.0
Mn Mn7 1 0.16 0.84 0.75 1.0
Mn Mn8 1 0.66 0.85 0.75 1.0
Mn Mn9 1 0.85 0.66 0.25 1.0
Mn Mn10 1 0.84 0.16 0.25 1.0
Mn Mn11 1 0.34 0.15 0.25 1.0
| Sm Sm Sm Sm Mn Mn Mn Mn Mn Mn Mn Mn 0 11 o o o 0 4 o o o 0 4 + o o 0 4 + + o 0 1 o - o 0 1 o o o 0 1 + o o 0 7 o - o 0 7 + o o 0 8 o o o 0 8 o - o 0 6 o o o 0 6 + o o 0 10 o o o 0 9 o o o 0 3 o o o 1 10 - o o 1 10 o + o 1 9 - o o 1 9 o o o 1 6 o o o 1 4 o o o 1 4 o + o 1 4 + + o 1 11 o + o 1 11 o o o 1 7 o o o 1 2 o o o 1 8 o o o 2 5 o o o 2 5 o + o 2 5 + + o 2 6 o o - 2 3 - o - 2 3 o o - 2 3 o + - 2 10 - o o 2 10 o + o 2 9 - o o 2 9 o o o 2 7 o o - 2 11 o + o 2 11 o o o 2 8 o o - 3 7 o - o 3 7 + o o 3 11 o o + 3 5 o o + 3 5 + o + 3 5 + + + 3 8 o o o 3 8 o - o 3 6 o o o 3 6 + o o 3 10 o o + 3 9 o o + 4 9 - - o 4 8 - - o 4 10 - o o 4 7 o - o 4 11 o o o 4 6 o o o 5 8 - - - 5 9 - - o 5 10 - o o 5 7 o - - 5 6 o o - 5 11 o o o 6 8 - - o 6 8 o o o 6 7 o o o 6 7 o - o 7 8 - o o 7 8 o o o 9 11 o o o 9 11 + + o 9 10 o + o 9 10 o o o 10 11 o o o 10 11 + o o | data_SmMn2
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 5.56
_cell_length_b 8.74
_cell_length_c 8.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural SmMn2
_chemical_formula_sum 'Sm8 Mn16'
_cell_volume 435.78
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 8 0.0 0.33 0.56 1.0
Mn Mn1 8 0.24 0.09 0.75 1.0
Mn Mn2 4 0.0 0.0 0.0 1.0
Mn Mn3 4 0.0 0.16 0.25 1.0
| Cmcm
Mn (2a) [Sm]12345[Sm]678[Mn]9%10%112[Sm]2%121[Mn]1%13%143[Mn]3%1546[Mn]46%16591[Mn]158%10[Sm]873[Mn]3%14%156[Sm]62%13[Mn]%11%1241[Sm]%165836
Mn (2c) [Mn]12345[Mn]6789%10%11[Mn]%12%13%141[Mn]1%1526[Sm]263[Sm]3%1657[Sm]54%12[Mn]4793[Mn]3%102%16[Sm]29%114[Mn]8%131([Sm]%14572)[Sm]%15639
Sm (4f) [Sm]12345[Mn]6789[Mn]%10%114[Mn]4%12%132[Mn]2%14%151[Mn]1%163[Mn]356[Sm]5942[Sm]2468[Mn]87%10[Sm]79%11%13[Mn]%10%12%145[Sm]5%11%151[Mn]%1632[Mn]165[Mn]487[Mn]9%10%111
Mn (4g) [Sm]1234[Sm]567[Mn]89%102[Mn]2%11%124[Sm]4%131[Mn]1%1435[Sm]356[Mn]6%1578[Mn]789%11[Sm]9%1124[Mn]2%1313[Mn]%10%12%14679[Sm]5%158%112 | Mn8Sm4 |
Ca Ca Ca Ca Cr Cr Cr Cr O O O O O O O O O O 5.44 5.63 8.49 109 108 90 | 5.4 5.6 8.5
109 108 90
Ca
0.89 0.42 0.79
Ca
0.10 0.58 0.21
Ca
0.60 0.13 0.21
Ca
0.39 0.87 0.79
Cr
0.48 0.50 0.00
Cr
0.98 0.00 0.00
Cr
0.28 0.18 0.50
Cr
0.78 0.82 0.50
O
0.25 0.77 0.03
O
0.22 0.23 0.97
O
0.72 0.24 0.97
O
0.75 0.76 0.03
O
0.33 0.43 0.73
O
0.60 0.57 0.27
O
0.10 0.20 0.27
O
0.83 0.80 0.73
O
0.64 0.13 0.50
O
0.14 0.87 0.50 | mb-mp-gap-000547 | Ca
Ca 1 5.8
Ca 2 3.7 1 50
Ca 1 3.7 2 50 3 -180
Cr 2 3.1 3 53 4 129
Cr 3 3.1 5 78 2 178
Cr 1 3.4 3 49 4 55
Cr 2 3.7 4 54 3 -53
O 5 2.0 2 52 8 -100
O 7 4.0 4 71 1 84
O 1 2.4 10 29 7 -138
O 5 2.0 9 87 8 -77
O 7 1.9 4 32 10 -8
O 8 1.9 5 18 3 -23
O 7 1.9 2 32 3 -76
O 8 1.9 1 32 4 46
O 7 2.0 1 44 3 29
O 2 2.4 4 24 8 -116 | Ca Ca Ca Ca Cr Cr Cr Cr O O O O O O O O O O | data_Ca2Cr2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44
_cell_length_b 5.63
_cell_length_c 8.49
_cell_angle_alpha 109.36
_cell_angle_beta 108.68
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Cr2O5
_chemical_formula_sum 'Ca4 Cr4 O10'
_cell_volume 230.91
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.89 0.42 0.79 1.0
Ca Ca1 1 0.1 0.58 0.21 1.0
Ca Ca2 1 0.6 0.13 0.21 1.0
Ca Ca3 1 0.39 0.87 0.79 1.0
Cr Cr4 1 0.48 0.5 0.0 1.0
Cr Cr5 1 0.98 0.0 0.0 1.0
Cr Cr6 1 0.28 0.18 0.5 1.0
Cr Cr7 1 0.78 0.82 0.5 1.0
O O8 1 0.25 0.77 0.03 1.0
O O9 1 0.22 0.23 0.97 1.0
O O10 1 0.72 0.24 0.97 1.0
O O11 1 0.75 0.76 0.03 1.0
O O12 1 0.33 0.43 0.73 1.0
O O13 1 0.6 0.57 0.27 1.0
O O14 1 0.1 0.2 0.27 1.0
O O15 1 0.83 0.8 0.73 1.0
O O16 1 0.64 0.13 0.5 1.0
O O17 1 0.14 0.87 0.5 1.0
| Ca Ca Ca Ca Cr Cr Cr Cr O O O O O O O O O O 0 16 o o o 0 10 o o o 0 15 o o o 0 11 o o + 0 12 o o o 0 12 + o o 0 9 + o o 0 8 + o + 1 10 - o - 1 13 - o o 1 13 o o o 1 11 - o o 1 9 o o - 1 14 o o o 1 8 o o o 1 17 o o o 2 8 o - o 2 13 o o o 2 9 o o - 2 14 o o o 2 14 + o o 2 11 o - o 2 10 o o - 2 16 o o o 3 17 o o o 3 8 o o + 3 12 o o o 3 15 - o o 3 15 o o o 3 9 o + o 3 11 o o + 3 10 o + o 4 12 o o - 4 9 o o - 4 8 o o o 4 10 o o - 4 11 o o o 4 13 o o o 5 15 o - - 5 11 o - o 5 10 o o - 5 8 + - o 5 9 + o - 5 14 + o o 6 17 o - o 6 14 o o o 6 16 o o o 6 12 o o o 7 13 o o o 7 16 o + o 7 15 o o o 7 17 + o o | data_Ca2Cr2O5
_symmetry_space_group_name_H-M Ima2
_cell_length_a 15.08
_cell_length_b 5.63
_cell_length_c 5.44
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 46
_chemical_formula_structural Ca2Cr2O5
_chemical_formula_sum 'Ca8 Cr8 O20'
_cell_volume 461.81
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x+1/2, y, z'
4 'x+1/2, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 8 0.1 0.02 0.51 1.0
Cr Cr1 4 0.0 0.0 0.02 1.0
Cr Cr2 4 0.25 0.57 0.47 1.0
O O3 8 0.02 0.74 0.26 1.0
O O4 8 0.14 0.06 0.04 1.0
O O5 4 0.25 0.62 0.11 1.0
| Ima2
Cr (2a) [O][Cr]([O])([O])([O])([O])[O]
O (2b) [Cr]O[Cr].[Ca].[Ca]
Cr (2b) [O][Cr]([O])([O])[O]
O (4c) [Ca]1[Ca][Cr@@]23O[Cr@@]1([Ca]2)[Ca]3
O (4c) [Cr]O[Cr]1[Ca][Ca]1
Ca (4c) [O][Ca][O].[O].[O].[O].[O].[O].[O] | Ca4Cr4O10 |
K K Rb Pr F F F F F F 7.01 7.01 7.01 60 60 60 | 7.0 7.0 7.0
59 59 59
K
0.25 0.25 0.25
K
0.75 0.75 0.75
Rb
0.50 0.50 0.50
Pr
0.00 0.00 0.00
F
0.23 0.77 0.23
F
0.77 0.77 0.23
F
0.77 0.23 0.77
F
0.77 0.23 0.23
F
0.23 0.77 0.77
F
0.23 0.23 0.77 | mb-mp-gap-000549 | K
K 1 8.6
Rb 1 4.3 2 0
Pr 1 4.3 3 180 2 0
F 3 2.7 1 55 2 -142
F 3 2.7 2 55 5 60
F 3 2.7 2 55 6 120
F 3 2.7 1 55 5 -120
F 3 2.7 2 55 6 -120
F 3 2.7 1 55 8 -120 | K K Rb Pr F F F F F F | data_K2RbPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01
_cell_length_b 7.01
_cell_length_c 7.01
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbPrF6
_chemical_formula_sum 'K2 Rb1 Pr1 F6'
_cell_volume 243.55
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25 0.25 0.25 1.0
K K1 1 0.75 0.75 0.75 1.0
Rb Rb2 1 0.5 0.5 0.5 1.0
Pr Pr3 1 0.0 0.0 0.0 1.0
F F4 1 0.23 0.77 0.23 1.0
F F5 1 0.77 0.77 0.23 1.0
F F6 1 0.77 0.23 0.77 1.0
F F7 1 0.77 0.23 0.23 1.0
F F8 1 0.23 0.77 0.77 1.0
F F9 1 0.23 0.23 0.77 1.0
| K K Rb Pr F F F F F F 0 9 o o - 0 9 o o o 0 4 o - o 0 4 o o o 0 7 - o o 0 7 o o o 0 8 o - o 0 8 o o - 0 6 - o o 0 6 o o - 0 5 - o o 0 5 o - o 1 6 o o o 1 6 o + o 1 7 o o + 1 7 o + o 1 8 o o o 1 8 + o o 1 9 o + o 1 9 + o o 1 4 o o + 1 4 + o o 1 5 o o o 1 5 o o + 2 9 o o o 2 4 o o o 2 8 o o o 2 7 o o o 2 6 o o o 2 5 o o o 3 5 - - o 3 6 - o - 3 7 - o o 3 8 o - - 3 4 o - o 3 9 o o - | data_K2RbPrF6
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 9.91
_cell_length_b 9.91
_cell_length_c 9.91
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural K2RbPrF6
_chemical_formula_sum 'K8 Rb4 Pr4 F24'
_cell_volume 974.2
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 8 0.25 0.25 0.25 1.0
Rb Rb1 4 0.0 0.0 0.5 1.0
Pr Pr2 4 0.0 0.0 0.0 1.0
F F3 24 0.0 0.0 0.23 1.0
| Fm-3m
Pr (1a) F[Pr](F)(F)(F)(F)F
Rb (1b) F[Rb].[F].[F].[F].[F].[F]
K (2c) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[K]
F (6e) F[Pr].[Rb] | F6K2PrRb |
Na Na Na In Cl Cl Cl Cl Cl Cl 7.37 7.37 7.37 60 60 60 | 7.4 7.4 7.4
59 59 59
Na
0.25 0.25 0.25
Na
0.75 0.75 0.75
Na
0.50 0.50 0.50
In
0.00 0.00 0.00
Cl
0.24 0.76 0.24
Cl
0.76 0.76 0.24
Cl
0.76 0.24 0.76
Cl
0.76 0.24 0.24
Cl
0.24 0.76 0.76
Cl
0.24 0.24 0.76 | mb-mp-gap-000551 | Na
Na 1 9.0
Na 2 4.5 1 0
In 1 4.5 3 180 2 0
Cl 3 2.7 1 55 2 -153
Cl 3 2.7 2 55 5 60
Cl 3 2.7 2 55 6 120
Cl 3 2.7 1 55 5 -120
Cl 3 2.7 2 55 6 -120
Cl 3 2.7 1 55 8 -120 | Na Na Na In Cl Cl Cl Cl Cl Cl | data_Na3InCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37
_cell_length_b 7.37
_cell_length_c 7.37
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3InCl6
_chemical_formula_sum 'Na3 In1 Cl6'
_cell_volume 283.61
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25 0.25 0.25 1.0
Na Na1 1 0.75 0.75 0.75 1.0
Na Na2 1 0.5 0.5 0.5 1.0
In In3 1 0.0 0.0 0.0 1.0
Cl Cl4 1 0.24 0.76 0.24 1.0
Cl Cl5 1 0.76 0.76 0.24 1.0
Cl Cl6 1 0.76 0.24 0.76 1.0
Cl Cl7 1 0.76 0.24 0.24 1.0
Cl Cl8 1 0.24 0.76 0.76 1.0
Cl Cl9 1 0.24 0.24 0.76 1.0
| Na Na Na In Cl Cl Cl Cl Cl Cl 0 9 o o - 0 9 o o o 0 4 o - o 0 4 o o o 0 7 - o o 0 7 o o o 0 8 o - o 0 8 o o - 0 6 - o o 0 6 o o - 0 5 - o o 0 5 o - o 1 6 o o o 1 6 o + o 1 7 o o + 1 7 o + o 1 8 o o o 1 8 + o o 1 9 o + o 1 9 + o o 1 4 o o + 1 4 + o o 1 5 o o o 1 5 o o + 2 9 o o o 2 4 o o o 2 8 o o o 2 7 o o o 2 6 o o o 2 5 o o o 3 5 - - o 3 6 - o - 3 7 - o o 3 8 o - - 3 4 o - o 3 9 o o - | data_Na3InCl6
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 10.43
_cell_length_b 10.43
_cell_length_c 10.43
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural Na3InCl6
_chemical_formula_sum 'Na12 In4 Cl24'
_cell_volume 1134.45
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 8 0.25 0.25 0.25 1.0
Na Na1 4 0.0 0.0 0.5 1.0
In In2 4 0.0 0.0 0.0 1.0
Cl Cl3 24 0.0 0.0 0.24 1.0
| Fm-3m
In (1a) Cl[In](Cl)Cl.[Cl].[Cl].[Cl]
Na (1b) [Na]Cl.[Cl].[Cl].[Cl].[Cl].[Cl]
Na (2c) [Na].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]
Cl (6e) Cl[In].[Na] | Cl6InNa3 |
K K K Mo I I I I I I 8.7 8.7 8.7 60 60 60 | 8.7 8.7 8.7
59 59 59
K
0.25 0.25 0.25
K
0.75 0.75 0.75
K
0.50 0.50 0.50
Mo
0.00 0.00 0.00
I
0.23 0.77 0.23
I
0.77 0.77 0.23
I
0.77 0.23 0.77
I
0.77 0.23 0.23
I
0.23 0.77 0.77
I
0.23 0.23 0.77 | mb-mp-gap-000554 | K
K 1 10.7
K 1 5.3 2 0
Mo 1 5.3 3 180 2 0
I 3 3.3 1 55 2 69
I 3 3.3 2 55 5 60
I 3 3.3 2 55 6 120
I 3 3.3 1 55 5 -120
I 3 3.3 2 55 6 -120
I 3 3.3 1 55 8 -120 | K K K Mo I I I I I I | data_K3MoI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.7
_cell_length_b 8.7
_cell_length_c 8.7
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3MoI6
_chemical_formula_sum 'K3 Mo1 I6'
_cell_volume 465.12
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25 0.25 0.25 1.0
K K1 1 0.75 0.75 0.75 1.0
K K2 1 0.5 0.5 0.5 1.0
Mo Mo3 1 0.0 0.0 0.0 1.0
I I4 1 0.23 0.77 0.23 1.0
I I5 1 0.77 0.77 0.23 1.0
I I6 1 0.77 0.23 0.77 1.0
I I7 1 0.77 0.23 0.23 1.0
I I8 1 0.23 0.77 0.77 1.0
I I9 1 0.23 0.23 0.77 1.0
| K K K Mo I I I I I I 0 9 o o - 0 9 o o o 0 4 o - o 0 4 o o o 0 7 - o o 0 7 o o o 0 8 o - o 0 8 o o - 0 6 - o o 0 6 o o - 0 5 - o o 0 5 o - o 1 6 o o o 1 6 o + o 1 7 o o + 1 7 o + o 1 8 o o o 1 8 + o o 1 9 o + o 1 9 + o o 1 4 o o + 1 4 + o o 1 5 o o o 1 5 o o + 2 9 o o o 2 4 o o o 2 8 o o o 2 7 o o o 2 6 o o o 2 5 o o o 3 5 - - o 3 6 - o - 3 7 - o o 3 8 o - - 3 4 o - o 3 9 o o - | data_K3MoI6
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 12.3
_cell_length_b 12.3
_cell_length_c 12.3
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural K3MoI6
_chemical_formula_sum 'K12 Mo4 I24'
_cell_volume 1860.48
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 8 0.25 0.25 0.25 1.0
K K1 4 0.0 0.0 0.5 1.0
Mo Mo2 4 0.0 0.0 0.0 1.0
I I3 24 0.0 0.0 0.23 1.0
| Fm-3m
Mo (1a) I[Mo](I)(I)(I)(I)I
K (1b) [K]I.[I].[I].[I].[I].[I]
K (2c) [K].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I]
I (6e) [Mo]I.[K] | I6K3Mo |
Na Na Lu Cu Cl Cl Cl Cl Cl Cl 7.18 7.18 7.18 60 60 60 | 7.2 7.2 7.2
59 59 59
Na
0.25 0.25 0.25
Na
0.75 0.75 0.75
Lu
0.00 0.00 0.00
Cu
0.50 0.50 0.50
Cl
0.25 0.75 0.25
Cl
0.75 0.75 0.25
Cl
0.75 0.25 0.75
Cl
0.75 0.25 0.25
Cl
0.25 0.75 0.75
Cl
0.25 0.25 0.75 | mb-mp-gap-000556 | Na
Na 1 8.8
Lu 1 4.4 2 180
Cu 1 4.4 2 0 3 90
Cl 4 2.5 1 55 2 78
Cl 4 2.5 5 90 2 -45
Cl 4 2.5 6 90 2 -45
Cl 4 2.5 5 90 7 -18
Cl 4 2.5 6 90 7 90
Cl 4 2.5 8 90 7 -90 | Na Na Lu Cu Cl Cl Cl Cl Cl Cl | data_Na2LuCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18
_cell_length_b 7.18
_cell_length_c 7.18
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LuCuCl6
_chemical_formula_sum 'Na2 Lu1 Cu1 Cl6'
_cell_volume 261.33
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25 0.25 0.25 1.0
Na Na1 1 0.75 0.75 0.75 1.0
Lu Lu2 1 0.0 0.0 0.0 1.0
Cu Cu3 1 0.5 0.5 0.5 1.0
Cl Cl4 1 0.25 0.75 0.25 1.0
Cl Cl5 1 0.75 0.75 0.25 1.0
Cl Cl6 1 0.75 0.25 0.75 1.0
Cl Cl7 1 0.75 0.25 0.25 1.0
Cl Cl8 1 0.25 0.75 0.75 1.0
Cl Cl9 1 0.25 0.25 0.75 1.0
| Na Na Lu Cu Cl Cl Cl Cl Cl Cl 0 4 o - o 0 4 o o o 0 8 o - o 0 8 o o - 0 7 - o o 0 7 o o o 0 6 - o o 0 6 o o - 0 5 - o o 0 5 o - o 0 9 o o - 0 9 o o o 1 8 o o o 1 8 + o o 1 6 o o o 1 6 o + o 1 5 o o o 1 5 o o + 1 7 o o + 1 7 o + o 1 4 o o + 1 4 + o o 1 9 o + o 1 9 + o o 2 5 - - o 2 6 - o - 2 7 - o o 2 8 o - - 2 4 o - o 2 9 o o - 3 9 o o o 3 4 o o o 3 8 o o o 3 7 o o o 3 6 o o o 3 5 o o o | data_Na2LuCuCl6
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 10.15
_cell_length_b 10.15
_cell_length_c 10.15
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural Na2LuCuCl6
_chemical_formula_sum 'Na8 Lu4 Cu4 Cl24'
_cell_volume 1045.33
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 8 0.25 0.25 0.25 1.0
Lu Lu1 4 0.0 0.0 0.0 1.0
Cu Cu2 4 0.0 0.0 0.5 1.0
Cl Cl3 24 0.0 0.0 0.25 1.0
| Fm-3m
Lu (1a) Cl[Lu](Cl)(Cl)(Cl)(Cl)Cl
Cu (1b) Cl[Cu](Cl)(Cl)(Cl)(Cl)Cl
Na (2c) [Na].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]
Cl (6e) Cl[Cu].[Lu] | Cl6CuLuNa2 |
K Na Na Ga F F F F F F 6.18 6.18 6.18 60 60 60 | 6.2 6.2 6.2
59 59 59
K
0.50 0.50 0.50
Na
0.25 0.25 0.25
Na
0.75 0.75 0.75
Ga
0.00 0.00 0.00
F
0.22 0.78 0.22
F
0.78 0.78 0.22
F
0.78 0.22 0.78
F
0.78 0.22 0.22
F
0.22 0.78 0.78
F
0.22 0.22 0.78 | mb-mp-gap-000557 | K
Na 1 3.8
Na 1 3.8 2 180
Ga 2 3.8 1 180 3 0
F 1 2.5 2 55 3 -47
F 1 2.5 3 55 5 60
F 1 2.5 3 55 6 120
F 1 2.5 2 55 5 -120
F 1 2.5 3 55 6 -120
F 1 2.5 2 55 8 -120 | K Na Na Ga F F F F F F | data_KNa2GaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18
_cell_length_b 6.18
_cell_length_c 6.18
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa2GaF6
_chemical_formula_sum 'K1 Na2 Ga1 F6'
_cell_volume 167.27
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.5 0.5 0.5 1.0
Na Na1 1 0.25 0.25 0.25 1.0
Na Na2 1 0.75 0.75 0.75 1.0
Ga Ga3 1 0.0 0.0 0.0 1.0
F F4 1 0.22 0.78 0.22 1.0
F F5 1 0.78 0.78 0.22 1.0
F F6 1 0.78 0.22 0.78 1.0
F F7 1 0.78 0.22 0.22 1.0
F F8 1 0.22 0.78 0.78 1.0
F F9 1 0.22 0.22 0.78 1.0
| K Na Na Ga F F F F F F 0 9 o o o 0 4 o o o 0 8 o o o 0 7 o o o 0 6 o o o 0 5 o o o 1 9 o o - 1 9 o o o 1 4 o - o 1 4 o o o 1 7 - o o 1 7 o o o 1 8 o - o 1 8 o o - 1 6 - o o 1 6 o o - 1 5 - o o 1 5 o - o 2 6 o o o 2 6 o + o 2 7 o o + 2 7 o + o 2 8 o o o 2 8 + o o 2 9 o + o 2 9 + o o 2 4 o o + 2 4 + o o 2 5 o o o 2 5 o o + 3 5 - - o 3 6 - o - 3 7 - o o 3 8 o - - 3 4 o - o 3 9 o o - | data_KNa2GaF6
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 8.75
_cell_length_b 8.75
_cell_length_c 8.75
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural KNa2GaF6
_chemical_formula_sum 'K4 Na8 Ga4 F24'
_cell_volume 669.07
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 4 0.0 0.0 0.5 1.0
Na Na1 8 0.25 0.25 0.25 1.0
Ga Ga2 4 0.0 0.0 0.0 1.0
F F3 24 0.0 0.0 0.22 1.0
| Fm-3m
Ga (1a) F[Ga](F)F.[F].[F].[F]
K (1b) F[K].[F].[F].[F].[F].[F]
Na (2c) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[Na]
F (6e) F[Ga].[K] | F6GaKNa2 |
K K Tb Au Cl Cl Cl Cl Cl Cl 7.61 7.61 7.61 60 60 60 | 7.6 7.6 7.6
59 59 59
K
0.25 0.25 0.25
K
0.75 0.75 0.75
Tb
0.00 0.00 0.00
Au
0.50 0.50 0.50
Cl
0.25 0.75 0.25
Cl
0.75 0.75 0.25
Cl
0.75 0.25 0.75
Cl
0.75 0.25 0.25
Cl
0.25 0.75 0.75
Cl
0.25 0.25 0.75 | mb-mp-gap-000578 | K
K 1 9.3
Tb 1 4.7 2 180
Au 1 4.7 2 0 3 -90
Cl 4 2.7 1 55 2 -20
Cl 4 2.7 2 55 5 60
Cl 4 2.7 2 55 6 120
Cl 4 2.7 1 55 5 -120
Cl 4 2.7 2 55 6 -120
Cl 4 2.7 1 55 8 -120 | K K Tb Au Cl Cl Cl Cl Cl Cl | data_K2TbAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61
_cell_length_b 7.61
_cell_length_c 7.61
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TbAuCl6
_chemical_formula_sum 'K2 Tb1 Au1 Cl6'
_cell_volume 311.7
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K1 1 0.25 0.25 0.25 1.0
K K2 1 0.75 0.75 0.75 1.0
Tb Tb0 1 0.0 0.0 0.0 1.0
Au Au3 1 0.5 0.5 0.5 1.0
Cl Cl4 1 0.25 0.75 0.25 1.0
Cl Cl5 1 0.75 0.75 0.25 1.0
Cl Cl6 1 0.75 0.25 0.75 1.0
Cl Cl7 1 0.75 0.25 0.25 1.0
Cl Cl8 1 0.25 0.75 0.75 1.0
Cl Cl9 1 0.25 0.25 0.75 1.0
| K K Tb Au Cl Cl Cl Cl Cl Cl 0 9 o o - 0 9 o o o 0 4 o - o 0 4 o o o 0 7 - o o 0 7 o o o 0 8 o - o 0 8 o o - 0 6 - o o 0 6 o o - 0 5 - o o 0 5 o - o 1 6 o o o 1 6 o + o 1 7 o o + 1 7 o + o 1 8 o o o 1 8 + o o 1 9 o + o 1 9 + o o 1 4 o o + 1 4 + o o 1 5 o o o 1 5 o o + 2 5 - - o 2 6 - o - 2 7 - o o 2 8 o - - 2 4 o - o 2 9 o o - 3 9 o o o 3 4 o o o 3 8 o o o 3 7 o o o 3 6 o o o 3 5 o o o | data_K2TbAuCl6
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 10.76
_cell_length_b 10.76
_cell_length_c 10.76
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural K2TbAuCl6
_chemical_formula_sum 'K8 Tb4 Au4 Cl24'
_cell_volume 1246.8
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 8 0.25 0.25 0.25 1.0
Tb Tb1 4 0.0 0.0 0.0 1.0
Au Au2 4 0.0 0.0 0.5 1.0
Cl Cl3 24 0.0 0.0 0.25 1.0
| Fm-3m
Tb (1a) Cl[Tb](Cl)(Cl)(Cl)(Cl)Cl
Au (1b) Cl[Au](Cl)(Cl)(Cl)(Cl)Cl
K (2c) [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[K]
Cl (6e) Cl[Tb].[Au] | AuCl6K2Tb |
K K In Sb F F F F F F 6.76 6.76 6.76 60 60 60 | 6.8 6.8 6.8
59 59 59
K
0.25 0.25 0.25
K
0.75 0.75 0.75
In
0.50 0.50 0.50
Sb
0.00 0.00 0.00
F
0.23 0.77 0.23
F
0.77 0.77 0.23
F
0.77 0.23 0.77
F
0.77 0.23 0.23
F
0.23 0.77 0.77
F
0.23 0.23 0.77 | mb-mp-gap-000580 | K
K 1 8.3
In 2 4.1 1 0
Sb 1 4.1 3 180 2 0
F 3 2.6 1 55 2 98
F 3 2.6 2 55 5 60
F 3 2.6 2 55 6 120
F 3 2.6 1 55 5 -120
F 3 2.6 2 55 6 -120
F 3 2.6 1 55 8 -120 | K K In Sb F F F F F F | data_K2InSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76
_cell_length_b 6.76
_cell_length_c 6.76
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2InSbF6
_chemical_formula_sum 'K2 In1 Sb1 F6'
_cell_volume 218.89
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25 0.25 0.25 1.0
K K1 1 0.75 0.75 0.75 1.0
In In2 1 0.5 0.5 0.5 1.0
Sb Sb3 1 0.0 0.0 0.0 1.0
F F4 1 0.23 0.77 0.23 1.0
F F5 1 0.77 0.77 0.23 1.0
F F6 1 0.77 0.23 0.77 1.0
F F7 1 0.77 0.23 0.23 1.0
F F8 1 0.23 0.77 0.77 1.0
F F9 1 0.23 0.23 0.77 1.0
| K K In Sb F F F F F F 0 9 o o - 0 9 o o o 0 4 o - o 0 4 o o o 0 7 - o o 0 7 o o o 0 8 o - o 0 8 o o - 0 6 - o o 0 6 o o - 0 5 - o o 0 5 o - o 1 6 o o o 1 6 o + o 1 7 o o + 1 7 o + o 1 8 o o o 1 8 + o o 1 9 o + o 1 9 + o o 1 4 o o + 1 4 + o o 1 5 o o o 1 5 o o + 2 9 o o o 2 4 o o o 2 8 o o o 2 7 o o o 2 6 o o o 2 5 o o o 3 5 - - o 3 6 - o - 3 7 - o o 3 8 o - - 3 4 o - o 3 9 o o - | data_K2InSbF6
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 9.57
_cell_length_b 9.57
_cell_length_c 9.57
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural K2InSbF6
_chemical_formula_sum 'K8 In4 Sb4 F24'
_cell_volume 875.56
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 8 0.25 0.25 0.25 1.0
In In1 4 0.0 0.0 0.5 1.0
Sb Sb2 4 0.0 0.0 0.0 1.0
F F3 24 0.0 0.0 0.23 1.0
| Fm-3m
Sb (1a) F[Sb](F)F.[F].[F].[F]
In (1b) [F].[F].[F].[F].[F].[F].[In]
K (2c) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[K]
F (6e) F[Sb].[In] | F6InK2Sb |
Sr Sr Sr Sr N N N 7.08 7.32 3.92 74 106 125 | 7.1 7.3 3.9
74 106 125
Sr
0.88 0.99 0.15
Sr
0.42 0.54 0.64
Sr
0.52 0.10 0.41
Sr
0.98 0.55 0.92
N
0.44 0.84 0.00
N
0.70 0.55 0.28
N
0.97 0.26 0.56 | mb-mp-gap-000597 | Sr
Sr 1 3.6
Sr 2 4.1 1 88
Sr 3 3.6 2 60 1 62
N 1 2.6 2 51 4 164
N 1 2.7 3 0 4 66
N 3 2.6 4 51 6 114 | Sr Sr Sr Sr N N N | data_Sr4N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08
_cell_length_b 7.32
_cell_length_c 3.92
_cell_angle_alpha 74.44
_cell_angle_beta 106.1
_cell_angle_gamma 125.84
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4N3
_chemical_formula_sum 'Sr4 N3'
_cell_volume 156.63
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.88 0.99 0.15 1.0
Sr Sr1 1 0.42 0.54 0.64 1.0
Sr Sr2 1 0.52 0.1 0.41 1.0
Sr Sr3 1 0.98 0.55 0.92 1.0
N N4 1 0.44 0.84 0.0 1.0
N N5 1 0.7 0.55 0.28 1.0
N N6 1 0.97 0.26 0.56 1.0
| Sr Sr Sr Sr N N N 0 4 o o o 0 6 o + - 0 6 o + o 0 5 o o o 1 6 - o o 1 4 o o o 1 4 o o + 1 5 o o o 1 5 o o + 2 5 o o o 2 4 o - o 2 4 o - + 2 6 o o o 3 5 o o o 3 5 o o + 3 6 o o o 3 6 o o + 3 4 + o + | data_Sr4N3
_symmetry_space_group_name_H-M C2/m
_cell_length_a 13.61
_cell_length_b 3.92
_cell_length_c 6.56
_cell_angle_alpha 90.0
_cell_angle_beta 116.35
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Sr4N3
_chemical_formula_sum 'Sr8 N6'
_cell_volume 313.26
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 4 0.13 0.5 0.45 1.0
Sr Sr1 4 0.14 0.0 1.0 1.0
N N2 4 0.22 0.0 0.71 1.0
N N3 2 0.0 0.5 0.0 1.0
| P1
Sr (1a) [N][Sr][N].[N].[N]
Sr (1a) [N][Sr][N].[N].[N]
Sr (1a) [N][Sr][N].[N].[N].[N]
Sr (1a) [N][Sr][N].[N].[N].[N]
N (1a) [Sr]1[Sr][N]2([Sr]1)[Sr][Sr]2.[Sr]
N (1a) [Sr][Sr][N]1([Sr])[Sr][Sr]1.[Sr]
N (1a) [Sr][Sr][N]1([Sr])[Sr][Sr]1.[Sr] | N3Sr4 |
Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na O O O 13.06 24.83 15.39 18 42 31 | 13.1 24.8 15.4
18 42 31
Na
0.16 0.17 0.50
Na
0.46 0.27 0.26
Na
0.33 0.08 0.76
Na
0.67 0.17 0.50
Na
0.33 0.58 0.25
Na
0.14 0.44 0.74
Na
0.50 0.52 0.47
Na
0.99 0.28 0.21
Na
0.83 0.08 0.75
Na
0.20 0.91 0.23
Na
0.01 0.72 0.81
Na
0.83 0.58 0.26
Na
0.33 0.83 0.50
Na
0.66 0.46 0.68
Na
0.00 0.51 0.49
Na
0.68 0.90 0.28
Na
0.52 0.74 0.74
Na
0.83 0.83 0.50
O
0.16 0.36 0.32
O
0.51 0.72 0.27
O
0.83 0.64 0.70 | mb-mp-gap-000598 | Na
Na 1 3.5
Na 2 3.1 1 63
Na 2 3.6 3 68 1 -179
Na 4 3.6 3 101 2 123
Na 5 3.5 4 120 3 52
Na 5 3.8 6 65 4 -119
Na 4 3.7 5 81 7 -52
Na 5 3.3 8 47 4 87
Na 7 3.5 6 100 5 130
Na 10 3.8 7 116 6 51
Na 7 3.5 10 79 9 -106
Na 10 3.7 11 59 12 -64
Na 10 3.0 12 44 7 93
Na 5 3.6 6 63 3 30
Na 13 3.7 14 100 10 -128
Na 16 3.1 13 66 11 -22
Na 16 3.5 17 64 13 178
O 1 2.2 2 39 3 54
O 7 2.2 10 39 14 -54
O 18 2.2 16 39 17 52 | Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na O O O | data_Na6O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.06
_cell_length_b 24.83
_cell_length_c 15.39
_cell_angle_alpha 18.01
_cell_angle_beta 42.35
_cell_angle_gamma 31.97
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6O
_chemical_formula_sum 'Na18 O3'
_cell_volume 744.36
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.16 0.17 0.5 1.0
Na Na1 1 0.46 0.27 0.26 1.0
Na Na2 1 0.33 0.08 0.76 1.0
Na Na3 1 0.67 0.17 0.5 1.0
Na Na4 1 0.33 0.58 0.25 1.0
Na Na5 1 0.14 0.44 0.74 1.0
Na Na6 1 0.5 0.52 0.47 1.0
Na Na7 1 0.99 0.28 0.21 1.0
Na Na8 1 0.83 0.08 0.75 1.0
Na Na9 1 0.2 0.91 0.23 1.0
Na Na10 1 0.01 0.72 0.81 1.0
Na Na11 1 0.83 0.58 0.26 1.0
Na Na12 1 0.33 0.83 0.5 1.0
Na Na13 1 0.66 0.46 0.68 1.0
Na Na14 1 0.0 0.51 0.49 1.0
Na Na15 1 0.68 0.9 0.28 1.0
Na Na16 1 0.52 0.74 0.74 1.0
Na Na17 1 0.83 0.83 0.5 1.0
O O18 1 0.16 0.36 0.32 1.0
O O19 1 0.51 0.72 0.27 1.0
O O20 1 0.83 0.64 0.7 1.0
| Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na O O O 0 18 o o o 0 4 o - + 0 8 - o o 1 18 o o o 1 3 o o o 1 12 o o - 2 19 o - + 2 18 o o o 2 3 o o o 2 14 o o o 3 11 o - + 3 4 o o o 3 10 + - o 3 8 o o o 3 7 o o o 3 16 o o - 4 14 o o o 4 5 o o o 4 8 - + - 4 8 o o o 4 6 o o o 4 16 o o - 5 20 - o o 5 12 o - + 5 14 o o o 6 19 o o o 6 8 o o o 7 20 o o - 7 8 o o o 7 12 + - o 8 14 + - + 8 15 o - + 9 19 o o o 9 12 o o o 9 14 o + - 10 18 o o + 10 12 o o o 11 19 o o o 11 18 + o o 11 14 + o o 12 13 o o o 12 16 o o o 12 15 o o o 13 19 o o o 13 14 + o o 14 15 - o o 15 20 o o o 16 20 o o o 17 20 o o o | data_Na6O
_symmetry_space_group_name_H-M Cmm2
_cell_length_a 6.64
_cell_length_b 19.94
_cell_length_c 11.25
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 35
_chemical_formula_structural Na6O
_chemical_formula_sum 'Na36 O6'
_cell_volume 1488.72
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z'
7 '-x+1/2, y+1/2, z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 8 0.23 0.4 0.26 1.0
Na Na1 8 0.23 0.08 0.76 1.0
Na Na2 4 0.0 0.17 0.51 1.0
Na Na3 4 0.0 0.33 0.01 1.0
Na Na4 4 0.25 0.25 0.24 1.0
Na Na5 4 0.25 0.25 0.75 1.0
Na Na6 2 0.0 0.0 1.0 1.0
Na Na7 2 0.0 0.5 0.5 1.0
O O8 4 0.0 0.32 0.21 1.0
O O9 2 0.0 0.0 0.8 1.0
| Cmm2
O (1a) [Na]O[Na].[Na][Na].[Na]
Na (1a) [O][Na]
Na (1b) [Na][Na].[Na][Na].[Na][Na].[Na][Na].[Na].[Na].[Na].[Na].[Na]
Na (2c) [Na]O[Na].[O][Na]
Na (2c) [Na][Na].[Na][Na].[Na][Na].[Na].[Na].[Na]
O (2e) [Na]O[Na].[Na][Na].[Na]
Na (2e) [Na][Na].[Na][Na].[Na][Na].[Na][Na].[Na].[Na].[Na].[Na].[Na]
Na (2e) [O][Na]
Na (4f) [Na]O[Na].[Na]
Na (4f) [Na]O[Na].[Na] | Na18O3 |
Na Na Na Na Na Ca Ca Ca Ca Al Al Al Al Al Al Al Al Al Al Al Al Al Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 12.17 12.44 12.49 89 90 90 | 12.2 12.4 12.5
89 90 90
Na
0.22 0.20 0.20
Na
0.48 0.79 0.81
Na
0.68 0.41 0.84
Na
0.49 0.39 0.05
Na
0.56 0.87 0.33
Ca
0.82 0.19 0.22
Ca
0.84 0.17 0.78
Ca
0.85 0.79 0.17
Ca
0.83 0.84 0.83
Al
0.01 0.37 0.19
Al
0.01 0.81 0.36
Al
0.37 0.99 0.82
Al
0.38 0.80 0.01
Al
0.65 0.01 0.17
Al
0.64 0.19 0.99
Al
0.64 0.01 0.82
Al
0.65 0.82 0.02
Al
0.82 0.99 0.38
Al
0.84 0.97 0.62
Al
0.81 0.37 0.00
Al
0.85 0.63 0.98
Al
0.00 0.36 0.82
Si
0.02 0.18 0.38
Si
0.02 0.17 0.62
Si
0.02 0.61 0.18
Si
0.03 0.62 0.80
Si
0.02 0.80 0.62
Si
0.20 1.00 0.37
Si
0.20 0.99 0.62
Si
0.19 0.36 0.00
Si
0.21 0.60 1.00
Si
0.38 0.99 0.18
Si
0.37 0.16 0.00
O
0.02 0.23 0.50
O
0.01 0.50 0.24
O
1.00 0.26 0.71
O
0.01 0.71 0.26
O
0.05 0.69 0.70
O
0.14 0.11 0.64
O
0.14 0.12 0.35
O
0.13 0.34 0.12
O
0.13 0.61 0.11
O
0.13 0.63 0.89
O
0.11 0.90 0.64
O
0.11 0.33 0.91
O
0.12 0.90 0.34
O
0.24 0.99 0.50
O
0.25 0.48 0.99
O
0.30 0.28 0.02
O
0.30 0.98 0.70
O
0.31 0.68 0.00
O
0.31 0.01 0.30
O
0.33 0.09 0.10
O
0.35 0.11 0.89
O
0.35 0.87 0.14
O
0.34 0.88 0.90
O
0.51 0.01 0.21
O
0.49 0.20 0.02
O
0.52 0.77 0.99
O
0.51 0.98 0.78
O
0.70 0.11 0.09
O
0.67 0.15 0.86
O
0.68 0.87 0.15
O
0.69 0.92 0.92
O
0.76 0.99 0.74
O
0.67 0.33 0.01
O
0.76 0.74 0.99
O
0.72 0.04 0.29
O
0.77 0.96 0.50
O
0.79 0.50 0.96
O
0.92 0.09 0.63
O
0.92 0.64 0.10
O
0.91 0.10 0.36
O
0.88 0.33 0.12
O
0.87 0.32 0.88
O
0.92 0.67 0.86
O
0.89 0.87 0.32
O
0.90 0.85 0.67
O
1.00 0.27 0.29
O
0.01 0.49 0.78
O
0.01 0.77 0.50 | mb-mp-gap-000599 | Na
Na 1 11.1
Na 2 5.4 1 65
Na 1 4.5 3 77 2 80
Na 2 6.2 4 38 3 137
Ca 4 5.1 1 99 3 52
Ca 3 3.6 6 57 2 -175
Ca 5 4.1 4 69 6 54
Ca 2 4.3 3 69 5 -80
Al 1 3.3 4 103 5 57
Al 10 5.9 5 45 2 70
Al 2 2.8 9 110 5 -86
Al 5 4.6 4 50 8 104
Al 6 3.1 4 75 1 37
Al 3 3.3 7 62 2 158
Al 7 3.1 15 55 3 -128
Al 8 3.1 13 20 5 -144
Al 5 3.5 8 55 17 -135
Al 18 3.1 9 15 5 126
Al 6 3.6 4 51 14 129
Al 9 3.1 3 40 2 125
Al 10 7.9 2 46 11 -106
Si 1 3.3 10 61 22 36
Si 23 3.0 22 24 1 108
Si 10 3.0 11 24 13 -41
Si 22 3.2 2 41 24 -122
Si 26 3.2 11 21 12 44
Si 11 3.2 27 89 5 -40
Si 28 3.1 27 46 12 -18
Si 1 3.2 10 59 4 -35
Si 26 3.2 22 88 2 -46
Si 13 3.1 28 29 5 -59
Si 1 3.2 4 46 30 82
O 23 1.6 24 24 10 5
O 25 1.6 10 26 30 -145
O 7 2.5 3 94 16 168
O 25 1.6 11 4 35 141
O 26 1.6 27 15 29 -75
O 24 1.6 34 110 23 68
O 23 1.7 1 42 34 -82
O 30 1.6 10 19 1 -15
O 25 1.6 35 112 37 129
O 26 1.6 31 10 38 -5
O 29 1.6 27 8 38 -49
O 22 1.7 43 74 31 -17
O 28 1.6 11 14 37 14
O 28 1.6 29 18 44 -126
O 31 1.7 43 109 45 22
O 30 1.7 33 13 41 83
O 29 1.6 12 12 47 19
O 13 1.8 42 31 25 -176
O 40 2.6 1 70 33 23
O 33 1.7 1 45 52 15
O 16 3.8 15 66 45 -13
O 32 1.6 13 23 51 15
O 12 1.7 2 55 50 110
O 14 1.8 52 6 53 -32
O 33 1.6 4 44 49 -176
O 2 2.4 56 74 12 130
O 12 1.8 2 56 50 -100
O 14 1.8 6 48 58 39
O 15 1.8 16 30 7 32
O 17 1.8 8 47 5 24
O 9 2.3 60 39 59 -54
O 19 1.8 9 51 64 8
O 20 1.8 4 22 58 8
O 21 1.8 9 50 64 -5
O 14 1.7 6 50 61 -179
O 19 1.7 18 26 65 40
O 21 1.7 3 22 67 121
O 7 2.4 36 64 16 12
O 8 2.3 20 27 17 -134
O 6 2.4 68 67 71 26
O 20 1.8 6 35 66 159
O 7 2.3 3 47 36 54
O 21 1.8 9 48 67 -173
O 18 1.8 8 30 69 74
O 19 1.8 9 47 65 179
O 73 2.5 6 62 74 10
O 26 1.6 22 16 43 148
O 27 1.6 11 17 44 -144 | Na Na Na Na Na Ca Ca Ca Ca Al Al Al Al Al Al Al Al Al Al Al Al Al Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_Na5Ca4Al13Si11O48
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.17
_cell_length_b 12.44
_cell_length_c 12.49
_cell_angle_alpha 89.75
_cell_angle_beta 90.11
_cell_angle_gamma 90.12
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5Ca4Al13Si11O48
_chemical_formula_sum 'Na5 Ca4 Al13 Si11 O48'
_cell_volume 1890.77
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.22 0.2 0.2 1.0
Na Na1 1 0.48 0.79 0.81 1.0
Na Na2 1 0.68 0.41 0.84 1.0
Na Na3 1 0.49 0.39 0.05 1.0
Na Na4 1 0.56 0.87 0.33 1.0
Ca Ca5 1 0.82 0.19 0.22 1.0
Ca Ca6 1 0.84 0.17 0.78 1.0
Ca Ca7 1 0.85 0.79 0.17 1.0
Ca Ca8 1 0.83 0.84 0.83 1.0
Al Al9 1 0.01 0.37 0.19 1.0
Al Al10 1 0.01 0.81 0.36 1.0
Al Al11 1 0.37 0.99 0.82 1.0
Al Al12 1 0.38 0.8 0.01 1.0
Al Al13 1 0.65 0.01 0.17 1.0
Al Al14 1 0.64 0.19 0.99 1.0
Al Al15 1 0.64 0.01 0.82 1.0
Al Al16 1 0.65 0.82 0.02 1.0
Al Al17 1 0.82 0.99 0.38 1.0
Al Al18 1 0.84 0.97 0.62 1.0
Al Al19 1 0.81 0.37 0.0 1.0
Al Al20 1 0.85 0.63 0.98 1.0
Al Al21 1 0.0 0.36 0.82 1.0
Si Si22 1 0.02 0.18 0.38 1.0
Si Si23 1 0.02 0.17 0.62 1.0
Si Si24 1 0.02 0.61 0.18 1.0
Si Si25 1 0.03 0.62 0.8 1.0
Si Si26 1 0.02 0.8 0.62 1.0
Si Si27 1 0.2 1.0 0.37 1.0
Si Si28 1 0.2 0.99 0.62 1.0
Si Si29 1 0.19 0.36 0.0 1.0
Si Si30 1 0.21 0.6 1.0 1.0
Si Si31 1 0.38 0.99 0.18 1.0
Si Si32 1 0.37 0.16 0.0 1.0
O O33 1 0.02 0.23 0.5 1.0
O O34 1 0.01 0.5 0.24 1.0
O O35 1 1.0 0.26 0.71 1.0
O O36 1 0.01 0.71 0.26 1.0
O O37 1 0.05 0.69 0.7 1.0
O O38 1 0.14 0.11 0.64 1.0
O O39 1 0.14 0.12 0.35 1.0
O O40 1 0.13 0.34 0.12 1.0
O O41 1 0.13 0.61 0.11 1.0
O O42 1 0.13 0.63 0.89 1.0
O O43 1 0.11 0.9 0.64 1.0
O O44 1 0.11 0.33 0.91 1.0
O O45 1 0.12 0.9 0.34 1.0
O O46 1 0.24 0.99 0.5 1.0
O O47 1 0.25 0.48 0.99 1.0
O O48 1 0.3 0.28 0.02 1.0
O O49 1 0.3 0.98 0.7 1.0
O O50 1 0.31 0.68 0.0 1.0
O O51 1 0.31 0.01 0.3 1.0
O O52 1 0.33 0.09 0.1 1.0
O O53 1 0.35 0.11 0.89 1.0
O O54 1 0.35 0.87 0.14 1.0
O O55 1 0.34 0.88 0.9 1.0
O O56 1 0.51 0.01 0.21 1.0
O O57 1 0.49 0.2 0.02 1.0
O O58 1 0.52 0.77 0.99 1.0
O O59 1 0.51 0.98 0.78 1.0
O O60 1 0.7 0.11 0.09 1.0
O O61 1 0.67 0.15 0.86 1.0
O O62 1 0.68 0.87 0.15 1.0
O O63 1 0.69 0.92 0.92 1.0
O O64 1 0.76 0.99 0.74 1.0
O O65 1 0.67 0.33 0.01 1.0
O O66 1 0.76 0.74 0.99 1.0
O O67 1 0.72 0.04 0.29 1.0
O O68 1 0.77 0.96 0.5 1.0
O O69 1 0.79 0.5 0.96 1.0
O O70 1 0.92 0.09 0.63 1.0
O O71 1 0.92 0.64 0.1 1.0
O O72 1 0.91 0.1 0.36 1.0
O O73 1 0.88 0.33 0.12 1.0
O O74 1 0.87 0.32 0.88 1.0
O O75 1 0.92 0.67 0.86 1.0
O O76 1 0.89 0.87 0.32 1.0
O O77 1 0.9 0.85 0.67 1.0
O O78 1 1.0 0.27 0.29 1.0
O O79 1 0.01 0.49 0.78 1.0
O O80 1 0.01 0.77 0.5 1.0
| Na Na Na Na Na Ca Ca Ca Ca Al Al Al Al Al Al Al Al Al Al Al Al Al Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 39 o o o 0 40 o o o 0 52 o o o 0 48 o o o 1 55 o o o 1 11 o o o 1 58 o o o 1 59 o o o 2 65 o o + 2 19 o o + 2 74 o o o 2 69 o o o 3 48 o o o 3 65 o o o 3 57 o o o 4 56 o + o 4 62 o o o 4 67 o + o 4 13 o + o 5 60 o o o 5 67 o o o 5 72 o o o 5 73 o o o 5 78 o o o 6 64 o - o 6 61 o o o 6 70 o o o 6 35 o o o 6 74 o o o 7 66 o o - 7 62 o o o 7 71 o o o 7 36 + o o 7 76 o o o 8 66 o o o 8 64 o o o 8 63 o o o 8 75 o o o 8 77 o o o 9 73 - o o 9 78 - o o 9 34 o o o 9 40 o o o 10 36 o o o 10 76 - o o 10 80 o o o 10 45 o o o 11 49 o o o 11 55 o o o 11 53 o + o 11 59 o o o 12 50 o o o 12 55 o o - 12 54 o o o 12 58 o o - 13 56 o o o 13 62 o - o 13 60 o o o 13 67 o o o 14 57 o o + 14 61 o o o 14 60 o o + 14 65 o o + 15 59 o - o 15 64 o - o 15 63 o - o 15 61 o o o 16 58 o o - 16 66 o o - 16 63 o o - 16 62 o o o 17 68 o o o 17 67 o + o 17 76 o o o 17 72 o + o 18 68 o o o 18 64 o o o 18 77 o o o 18 70 o + o 19 65 o o o 19 69 o o - 19 74 o o - 19 73 o o o 20 69 o o o 20 66 o o o 20 75 o o o 20 71 o o + 21 35 - o o 21 74 - o o 21 44 o o o 21 79 o o o 22 72 - o o 22 78 - o o 22 39 o o o 22 33 o o o 23 70 - o o 23 33 o o o 23 35 - o o 23 38 o o o 24 34 o o o 24 71 - o o 24 36 o o o 24 41 o o o 25 79 o o o 25 75 - o o 25 37 o o o 25 42 o o o 26 80 o o o 26 77 - o o 26 37 o o o 26 43 o o o 27 45 o o o 27 39 o + o 27 46 o o o 27 51 o + o 28 43 o o o 28 38 o + o 28 46 o o o 28 49 o o o 29 44 o o - 29 40 o o o 29 48 o o o 29 47 o o - 30 42 o o o 30 41 o o + 30 47 o o o 30 50 o o + 31 54 o o o 31 52 o + o 31 51 o + o 31 56 o + o 32 53 o o - 32 52 o o o 32 48 o o o 32 57 o o o | data_Na5Ca4Al13Si11O48
_symmetry_space_group_name_H-M P1
_cell_length_a 12.17
_cell_length_b 12.44
_cell_length_c 12.49
_cell_angle_alpha 89.75
_cell_angle_beta 89.89
_cell_angle_gamma 89.88
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5Ca4Al13Si11O48
_chemical_formula_sum 'Na5 Ca4 Al13 Si11 O48'
_cell_volume 1890.77
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.22 0.8 0.8 1.0
Na Na1 1 0.48 0.21 0.19 1.0
Na Na2 1 0.49 0.61 0.95 1.0
Na Na3 1 0.56 0.13 0.67 1.0
Na Na4 1 0.68 0.59 0.16 1.0
Ca Ca5 1 0.82 0.81 0.78 1.0
Ca Ca6 1 0.83 0.16 0.17 1.0
Ca Ca7 1 0.84 0.83 0.22 1.0
Ca Ca8 1 0.85 0.21 0.83 1.0
Al Al9 1 0.0 0.64 0.18 1.0
Al Al10 1 0.01 0.63 0.81 1.0
Al Al11 1 0.01 0.19 0.64 1.0
Al Al12 1 0.37 0.01 0.18 1.0
Al Al13 1 0.38 0.2 0.99 1.0
Al Al14 1 0.64 0.81 0.01 1.0
Al Al15 1 0.64 0.99 0.18 1.0
Al Al16 1 0.65 0.18 0.98 1.0
Al Al17 1 0.65 0.99 0.83 1.0
Al Al18 1 0.81 0.63 1.0 1.0
Al Al19 1 0.82 0.01 0.62 1.0
Al Al20 1 0.84 0.03 0.38 1.0
Al Al21 1 0.85 0.37 0.02 1.0
Si Si22 1 0.02 0.82 0.62 1.0
Si Si23 1 0.02 0.83 0.38 1.0
Si Si24 1 0.02 0.39 0.82 1.0
Si Si25 1 0.02 0.2 0.38 1.0
Si Si26 1 0.03 0.38 0.2 1.0
Si Si27 1 0.19 0.64 1.0 1.0
Si Si28 1 0.2 0.01 0.38 1.0
Si Si29 1 0.2 0.0 0.63 1.0
Si Si30 1 0.21 0.4 0.0 1.0
Si Si31 1 0.37 0.84 1.0 1.0
Si Si32 1 0.38 0.01 0.82 1.0
O O33 1 0.01 0.5 0.76 1.0
O O34 1 0.01 0.51 0.22 1.0
O O35 1 0.01 0.29 0.74 1.0
O O36 1 0.01 0.23 0.5 1.0
O O37 1 0.02 0.77 0.5 1.0
O O38 1 0.05 0.31 0.3 1.0
O O39 1 0.11 0.1 0.36 1.0
O O40 1 0.11 0.67 0.09 1.0
O O41 1 0.12 0.1 0.66 1.0
O O42 1 0.13 0.66 0.88 1.0
O O43 1 0.13 0.37 0.11 1.0
O O44 1 0.13 0.39 0.89 1.0
O O45 1 0.14 0.88 0.65 1.0
O O46 1 0.14 0.89 0.36 1.0
O O47 1 0.24 0.01 0.5 1.0
O O48 1 0.25 0.52 0.01 1.0
O O49 1 0.3 0.72 0.98 1.0
O O50 1 0.3 0.02 0.3 1.0
O O51 1 0.31 0.99 0.7 1.0
O O52 1 0.31 0.32 1.0 1.0
O O53 1 0.33 0.91 0.9 1.0
O O54 1 0.34 0.12 0.1 1.0
O O55 1 0.35 0.89 0.11 1.0
O O56 1 0.35 0.13 0.86 1.0
O O57 1 0.49 0.8 0.98 1.0
O O58 1 0.51 0.99 0.79 1.0
O O59 1 0.51 0.02 0.22 1.0
O O60 1 0.52 0.23 0.01 1.0
O O61 1 0.67 0.85 0.14 1.0
O O62 1 0.67 0.67 0.99 1.0
O O63 1 0.68 0.13 0.85 1.0
O O64 1 0.69 0.08 0.08 1.0
O O65 1 0.7 0.89 0.91 1.0
O O66 1 0.72 0.96 0.71 1.0
O O67 1 0.76 0.01 0.26 1.0
O O68 1 0.76 0.26 0.01 1.0
O O69 1 0.77 0.04 0.5 1.0
O O70 1 0.79 0.5 0.04 1.0
O O71 1 0.87 0.68 0.12 1.0
O O72 1 0.88 0.67 0.88 1.0
O O73 1 0.89 0.13 0.68 1.0
O O74 1 0.9 0.15 0.33 1.0
O O75 1 0.91 0.9 0.64 1.0
O O76 1 0.92 0.91 0.37 1.0
O O77 1 0.92 0.36 0.9 1.0
O O78 1 0.92 0.33 0.14 1.0
O O79 1 1.0 0.74 0.29 1.0
O O80 1 1.0 0.73 0.71 1.0
| P1
O (1a) O1[Al]2[Ca][Al]1[Ca]2
O (1a) O1[Al][Ca][Al]1
O (1a) O1[Al][Ca][Al]1
O (1a) O1[Al][Ca][Al]1
O (1a) O1[Al][Ca][Si]1
O (1a) [Al]O[Al]
O (1a) [Al]O[Al].[Ca]
O (1a) [Al]O[Al][Ca]
O (1a) [Al]O[Al][Ca]
O (1a) [Al]O[Al][Ca]
O (1a) [Al]O[Al][Ca]
O (1a) [Al]O[Al][Ca]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Al]O[Si]
O (1a) [Na][Al]O[Al]
O (1a) [Na][Al]O[Al]
O (1a) [Na][Al]O[Al]
O (1a) [Na][Al]O[Al]
O (1a) [Na][Al]O[Al][Na]
Al (1a) [O][Al]([O])([O])[O]
Al (1a) [O][Al]([O])([O])[O]
Al (1a) [O][Al]([O])([O])[O]
Al (1a) [O][Al]([O])([O])[O]
Al (1a) [O][Al]([O])([O])[O]
Al (1a) [O][Al]([O])([O])[O]
Al (1a) [O][Al]([O])([O])[O]
Al (1a) [O][Al]([O])([O])[O]
Al (1a) [O][Al]([O])([O])[O]
Al (1a) [O][Al]([O])([O])[O]
Al (1a) [O][Al]([O])([O])[O]
Al (1a) [O][Al]([O])([O])[O]
Al (1a) [O][Al]([O])([O])[O]
Ca (1a) [O][Ca][O].[O].[O].[O]
Ca (1a) [O][Ca][O].[O].[O].[O]
Ca (1a) [O][Ca][O].[O].[O].[O]
Ca (1a) [O][Ca][O].[O].[O].[O]
Na (1a) [O][Na].[O].[O]
Na (1a) [O][Na].[O].[O]
Na (1a) [O][Na].[O].[O]
Na (1a) [O][Na].[O].[O].[O]
Na (1a) [O][Na].[O].[O].[O].[O].[O]
Si (1a) [O][Si]([O])([O])[O]
Si (1a) [O][Si]([O])([O])[O]
Si (1a) [O][Si]([O])([O])[O]
Si (1a) [O][Si]([O])([O])[O]
Si (1a) [O][Si]([O])([O])[O]
Si (1a) [O][Si]([O])([O])[O]
Si (1a) [O][Si]([O])([O])[O]
Si (1a) [O][Si]([O])([O])[O]
Si (1a) [O][Si]([O])([O])[O]
Si (1a) [O][Si]([O])([O])[O]
Si (1a) [O][Si]([O])([O])[O]
O (1a) [Si]O[Al][Ca]
O (1a) [Si]O[Si]
O (1a) [Si]O[Si]
O (1a) [Si]O[Si]
O (1a) [Si]O[Si]
O (1a) [Si]O[Si]
O (1a) [Si]O[Si]
O (1a) [Si]O[Si]
O (1a) [Si]O[Si]
O (1a) [Si]O[Si]
O (1a) [Si]O[Si]
O (1a) [Si]O[Si]
O (1a) [Si]O[Si].[Na] | Al13Ca4Na5O48Si11 |
Li Li Li Li Li Mn Mn Co O O O O O O O O 3.01 9.68 5.04 87 87 82 | 3.0 9.7 5.0
87 87 82
Li
0.87 0.27 0.63
Li
0.14 0.74 0.38
Li
0.36 0.26 0.12
Li
0.63 0.73 0.87
Li
0.25 0.50 0.75
Mn
0.00 0.00 1.00
Mn
0.50 1.00 0.50
Co
0.75 0.50 0.25
O
0.41 0.12 0.81
O
0.69 0.61 0.53
O
0.91 0.12 0.31
O
0.21 0.61 0.08
O
0.29 0.39 0.42
O
0.59 0.88 0.19
O
0.81 0.39 0.97
O
0.09 0.88 0.69 | mb-mp-gap-000601 | Li
Li 1 4.9
Li 1 3.0 2 69
Li 2 2.9 1 68 3 180
Li 4 2.8 1 33 2 56
Mn 1 4.2 5 90 3 -89
Mn 2 3.0 4 63 5 177
Co 3 2.8 2 32 5 -87
O 6 2.0 1 3 5 129
O 8 1.8 2 47 5 -55
O 1 2.2 3 48 9 80
O 2 2.0 8 46 10 -179
O 3 2.0 8 45 5 5
O 7 2.0 2 48 10 87
O 1 2.1 5 51 10 96
O 7 2.0 2 46 4 -57 | Li Li Li Li Li Mn Mn Co O O O O O O O O | data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01
_cell_length_b 9.68
_cell_length_c 5.04
_cell_angle_alpha 87.16
_cell_angle_beta 87.36
_cell_angle_gamma 82.83
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volume 145.1
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.87 0.27 0.63 1.0
Li Li1 1 0.14 0.74 0.38 1.0
Li Li2 1 0.36 0.26 0.12 1.0
Li Li3 1 0.63 0.73 0.87 1.0
Li Li4 1 0.25 0.5 0.75 1.0
Mn Mn5 1 0.0 0.0 1.0 1.0
Mn Mn6 1 0.5 1.0 0.5 1.0
Co Co7 1 0.75 0.5 0.25 1.0
O O8 1 0.41 0.12 0.81 1.0
O O9 1 0.69 0.61 0.53 1.0
O O10 1 0.91 0.12 0.31 1.0
O O11 1 0.21 0.61 0.08 1.0
O O12 1 0.29 0.39 0.42 1.0
O O13 1 0.59 0.88 0.19 1.0
O O14 1 0.81 0.39 0.97 1.0
O O15 1 0.09 0.88 0.69 1.0
| Li Li Li Li Li Mn Mn Co O O O O O O O O 0 10 o o o 0 8 o o o 0 8 + o o 0 12 o o o 0 12 + o o 0 14 o o o 1 9 - o o 1 9 o o o 1 13 - o o 1 13 o o o 1 11 o o o 1 15 o o o 2 8 o o - 2 10 - o o 2 10 o o o 2 14 - o - 2 14 o o - 2 12 o o o 3 11 o o + 3 11 + o + 3 15 o o o 3 15 + o o 3 9 o o o 3 13 o o + 4 12 o o o 4 14 - o o 4 14 o o o 4 9 - o o 4 9 o o o 4 11 o o + 5 13 - - + 5 13 o - + 5 8 - o o 5 8 o o o 5 10 - o + 5 15 o - o 6 15 o o o 6 15 + o o 6 10 - + o 6 10 o + o 6 8 o + o 6 13 o o o 7 12 o o o 7 12 + o o 7 11 o o o 7 11 + o o 7 9 o o o 7 14 o o - | data_Li5Mn2CoO8
_symmetry_space_group_name_H-M P-1
_cell_length_a 3.01
_cell_length_b 5.04
_cell_length_c 9.68
_cell_angle_alpha 87.16
_cell_angle_beta 82.83
_cell_angle_gamma 87.36
_symmetry_Int_Tables_number 2
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volume 145.1
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 2 0.12 0.88 0.27 1.0
Li Li1 2 0.39 0.63 0.74 1.0
Li Li2 1 0.5 0.0 0.5 1.0
Mn Mn3 2 0.25 0.25 0.0 1.0
Co Co4 1 0.0 0.5 0.5 1.0
O O5 2 0.06 0.22 0.39 1.0
O O6 2 0.16 0.56 0.12 1.0
O O7 2 0.34 0.94 0.88 1.0
O O8 2 0.46 0.33 0.61 1.0
| P-1
Li (1f) [Li][O].[O].[O].[O].[O].[O]
Co (1g) [O][Co]([O])([O])([O])([O])[O]
O (2i) [Li]O[Co].[Li][Li].[Li].[Co]
O (2i) [Li][Co]O[Li].[Li][Li].[Li]
Li (2i) [Li][O].[O].[O].[O].[O].[O]
Li (2i) [Li][O].[O].[O].[O].[O].[O]
O (2i) [Mn][Mn]O[Mn].[Li][Li].[Li]
O (2i) [Mn][Mn]O[Mn].[Li][Li].[Li]
Mn (2i) [O][Mn]([O])([O])([O])([O])[O] | CoLi5Mn2O8 |
Li Li Li Li Li Li Li Fe Fe Fe Fe Fe O O O O O O O O O O O O O O O O 5.93 5.76 9.43 89 87 118 | 5.9 5.8 9.4
89 87 118
Li
0.17 0.82 0.22
Li
0.35 0.68 0.90
Li
0.01 0.00 0.00
Li
0.01 0.01 0.48
Li
0.17 0.35 0.22
Li
0.35 0.17 0.71
Li
0.67 0.34 0.40
Fe
0.29 0.64 0.48
Fe
0.64 0.82 0.21
Fe
0.66 0.33 0.99
Fe
0.83 0.66 0.71
Fe
0.84 0.17 0.71
O
0.16 0.82 0.59
O
0.03 0.52 0.36
O
0.37 0.68 0.11
O
0.96 0.98 0.28
O
0.99 0.99 0.80
O
0.15 0.33 0.59
O
0.48 0.95 0.36
O
0.48 0.53 0.35
O
0.35 0.17 0.08
O
0.69 0.83 0.61
O
0.55 0.51 0.85
O
0.55 0.05 0.85
O
0.70 0.35 0.61
O
0.80 0.65 0.10
O
0.97 0.49 0.84
O
0.80 0.16 0.10 | mb-mp-gap-000604 | Li
Li 1 6.7
Li 1 4.8 2 105
Li 3 4.5 1 64 2 10
Li 3 2.7 1 28 4 -24
Li 4 2.9 2 35 5 120
Li 6 3.3 4 67 5 -36
Fe 1 2.9 5 62 4 32
Fe 5 2.8 1 61 8 -73
Fe 6 3.1 2 63 7 110
Fe 6 2.9 10 60 2 73
Fe 11 2.8 6 60 10 72
O 8 1.9 2 57 1 -12
O 8 1.8 1 43 5 -55
O 9 1.8 1 44 5 55
O 9 1.8 7 75 15 -168
O 11 1.9 2 76 10 -103
O 8 1.9 4 36 6 -34
O 8 1.9 9 40 1 -63
O 8 1.9 9 39 7 -17
O 3 1.9 5 52 15 78
O 11 1.9 8 28 17 -26
O 11 1.9 2 29 10 25
O 12 1.9 10 39 6 -55
O 11 1.9 12 41 6 -51
O 9 2.0 16 81 15 52
O 11 2.0 10 42 12 -55
O 21 2.8 26 61 7 -70 | Li Li Li Li Li Li Li Fe Fe Fe Fe Fe O O O O O O O O O O O O O O O O | data_Li7Fe5O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93
_cell_length_b 5.76
_cell_length_c 9.43
_cell_angle_alpha 89.61
_cell_angle_beta 87.29
_cell_angle_gamma 118.8
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7Fe5O16
_chemical_formula_sum 'Li7 Fe5 O16'
_cell_volume 281.73
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.17 0.82 0.22 1.0
Li Li1 1 0.35 0.68 0.9 1.0
Li Li2 1 0.01 0.0 0.0 1.0
Li Li3 1 0.01 0.01 0.48 1.0
Li Li4 1 0.17 0.35 0.22 1.0
Li Li5 1 0.35 0.17 0.71 1.0
Li Li6 1 0.67 0.34 0.4 1.0
Fe Fe7 1 0.29 0.64 0.48 1.0
Fe Fe8 1 0.64 0.82 0.21 1.0
Fe Fe9 1 0.66 0.33 0.99 1.0
Fe Fe10 1 0.83 0.66 0.71 1.0
Fe Fe11 1 0.84 0.17 0.71 1.0
O O12 1 0.16 0.82 0.59 1.0
O O13 1 0.03 0.52 0.36 1.0
O O14 1 0.37 0.68 0.11 1.0
O O15 1 0.96 0.98 0.28 1.0
O O16 1 0.99 0.99 0.8 1.0
O O17 1 0.15 0.33 0.59 1.0
O O18 1 0.48 0.95 0.36 1.0
O O19 1 0.48 0.53 0.35 1.0
O O20 1 0.35 0.17 0.08 1.0
O O21 1 0.69 0.83 0.61 1.0
O O22 1 0.55 0.51 0.85 1.0
O O23 1 0.55 0.05 0.85 1.0
O O24 1 0.7 0.35 0.61 1.0
O O25 1 0.8 0.65 0.1 1.0
O O26 1 0.97 0.49 0.84 1.0
O O27 1 0.8 0.16 0.1 1.0
| Li Li Li Li Li Li Li Fe Fe Fe Fe Fe O O O O O O O O O O O O O O O O 0 25 - o o 0 15 - o o 0 14 o o o 0 13 o o o 0 20 o + o 0 18 o o o 1 26 - o o 1 22 o o o 1 23 o + o 1 14 o o + 2 16 - - - 2 25 - - o 2 27 - o o 2 20 o o o 3 15 - - o 3 21 - - o 3 17 o o o 3 12 o - o 4 27 - o o 4 15 - - o 4 13 o o o 4 20 o o o 4 14 o o o 4 19 o o o 5 12 o - o 5 16 - - o 5 17 o o o 5 23 o o o 5 24 o o o 5 22 o o o 6 18 o - o 6 19 o o o 6 13 + o o 6 24 o o o 7 13 o o o 7 12 o o o 7 19 o o o 7 17 o o o 7 18 o o o 8 14 o o o 8 19 o o o 8 18 o o o 8 25 o o o 8 27 o + o 8 15 o o o 9 20 o o + 9 22 o o o 9 25 o o + 9 23 o o o 9 27 o o + 9 26 o o o 10 22 o o o 10 21 o o o 10 24 o o o 10 26 o o o 10 12 + o o 10 16 o o o 11 23 o o o 11 24 o o o 11 26 o o o 11 21 o - o 11 16 o - o 11 17 + o o | data_Li7Fe5O16
_symmetry_space_group_name_H-M P1
_cell_length_a 5.76
_cell_length_b 5.93
_cell_length_c 9.43
_cell_angle_alpha 92.71
_cell_angle_beta 90.39
_cell_angle_gamma 118.8
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7Fe5O16
_chemical_formula_sum 'Li7 Fe5 O16'
_cell_volume 281.73
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.0 0.01 1.0 1.0
Li Li1 1 0.01 0.01 0.52 1.0
Li Li2 1 0.17 0.35 0.29 1.0
Li Li3 1 0.34 0.67 0.6 1.0
Li Li4 1 0.35 0.17 0.78 1.0
Li Li5 1 0.68 0.35 0.1 1.0
Li Li6 1 0.82 0.17 0.78 1.0
Fe Fe7 1 0.17 0.84 0.29 1.0
Fe Fe8 1 0.33 0.66 0.01 1.0
Fe Fe9 1 0.64 0.29 0.52 1.0
Fe Fe10 1 0.66 0.83 0.29 1.0
Fe Fe11 1 0.82 0.64 0.79 1.0
O O12 1 0.05 0.55 0.15 1.0
O O13 1 0.16 0.8 0.9 1.0
O O14 1 0.17 0.35 0.92 1.0
O O15 1 0.33 0.15 0.41 1.0
O O16 1 0.35 0.7 0.39 1.0
O O17 1 0.49 0.97 0.16 1.0
O O18 1 0.51 0.55 0.15 1.0
O O19 1 0.52 0.03 0.64 1.0
O O20 1 0.53 0.48 0.65 1.0
O O21 1 0.65 0.8 0.9 1.0
O O22 1 0.68 0.37 0.89 1.0
O O23 1 0.82 0.16 0.41 1.0
O O24 1 0.83 0.69 0.39 1.0
O O25 1 0.95 0.48 0.64 1.0
O O26 1 0.98 0.96 0.72 1.0
O O27 1 0.99 0.99 0.2 1.0
| P1
O (1a) [Fe]O[Fe]([Li])[Li]
O (1a) [Fe]O[Fe].[Li].[Li]
O (1a) [Fe]O[Fe].[Li][Li]
O (1a) [Fe][Fe]O[Fe].[Li]
O (1a) [Li]O[Fe].[Li].[Li]
O (1a) [Li]O[Fe].[Li][Fe]
O (1a) [Li]O[Fe].[Li][Li]
O (1a) [Li]O[Fe].[Li][Li]
O (1a) [Li]O[Fe].[Li][Li]
O (1a) [Li][Fe]O[Fe].[Fe]
O (1a) [Li][Fe]O[Fe].[Li]
O (1a) [Li][Fe]O[Fe].[Li]
O (1a) [Li][Fe]O[Fe].[Li]
O (1a) [Li][Fe]O[Fe].[Li]
O (1a) [Li][Fe]O[Li].[Fe]
O (1a) [Li][Fe]O[Li].[Fe]
Li (1a) [Li][O].[O].[O].[O]
Li (1a) [Li][O].[O].[O].[O]
Li (1a) [Li][O].[O].[O].[O]
Li (1a) [Li][O].[O].[O].[O]
Li (1a) [Li][O].[O].[O].[O].[O].[O]
Li (1a) [Li][O].[O].[O].[O].[O].[O]
Li (1a) [Li][O].[O].[O].[O].[O].[O]
Fe (1a) [O][Fe]([O])([O])([O])([O])[O]
Fe (1a) [O][Fe]([O])([O])([O])([O])[O]
Fe (1a) [O][Fe]([O])([O])([O])([O])[O]
Fe (1a) [O][Fe]([O])([O])([O])([O])[O]
Fe (1a) [O][Fe]([O])([O])([O])[O] | Fe5Li7O16 |
V V O O O O O 5.89 5.89 5.36 82 97 151 | 5.9 5.9 5.4
82 97 151
V
0.86 0.14 0.63
V
0.14 0.86 0.37
O
0.00 0.00 0.50
O
0.39 0.61 0.83
O
0.61 0.39 0.17
O
0.69 0.31 0.63
O
0.31 0.69 0.37 | mb-mp-gap-000612 | V
V 1 8.2
O 1 4.3 2 19
O 3 2.7 2 54 1 64
O 3 2.7 1 54 4 113
O 1 1.9 5 45 3 -32
O 2 1.9 4 45 3 -32 | V V O O O O O | data_V2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89
_cell_length_b 5.89
_cell_length_c 5.36
_cell_angle_alpha 82.9
_cell_angle_beta 97.1
_cell_angle_gamma 151.62
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2O5
_chemical_formula_sum 'V2 O5'
_cell_volume 87.73
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.86 0.14 0.63 1.0
V V1 1 0.14 0.86 0.37 1.0
O O2 1 0.0 0.0 0.5 1.0
O O3 1 0.39 0.61 0.83 1.0
O O4 1 0.61 0.39 0.17 1.0
O O5 1 0.69 0.31 0.63 1.0
O O6 1 0.31 0.69 0.37 1.0
| V V O O O O O 0 6 o - o 0 6 + o o 0 3 o - o 0 3 + o o 0 5 o o o 0 2 + o o 1 4 - o o 1 4 o + o 1 2 o + o 1 6 o o o 1 5 - o o 1 5 o + o | data_V2O5
_symmetry_space_group_name_H-M C2/m
_cell_length_a 11.42
_cell_length_b 2.89
_cell_length_c 5.36
_cell_angle_alpha 90.0
_cell_angle_beta 97.33
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural V2O5
_chemical_formula_sum 'V4 O10'
_cell_volume 175.46
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 4 0.14 0.0 0.37 1.0
O O1 4 0.11 0.5 0.17 1.0
O O2 4 0.19 0.5 0.63 1.0
O O3 2 0.0 0.0 0.5 1.0
| C2/m
O (1c) [V]O[V]
V (2i) [O][V]([O])([O])([O])([O])[O]
O (2i) [V]O[V]
O (2i) [V]O[V].[V] | O5V2 |
Na Na Ga Ga 5.19 5.19 4.5 90 90 68 | 5.2 5.2 4.5
90 90 68
Na
0.33 0.33 0.25
Na
0.67 0.67 0.75
Ga
0.95 0.95 0.25
Ga
0.05 0.05 0.75 | mb-mp-gap-000617 | Na
Na 1 3.8
Ga 2 3.2 1 99
Ga 1 3.2 2 99 3 -180 | Na Na Ga Ga | data_NaGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19
_cell_length_b 5.19
_cell_length_c 4.5
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 68.33
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGa
_chemical_formula_sum 'Na2 Ga2'
_cell_volume 112.81
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33 0.33 0.25 1.0
Na Na1 1 0.67 0.67 0.75 1.0
Ga Ga2 1 0.95 0.95 0.25 1.0
Ga Ga3 1 0.05 0.05 0.75 1.0
| Na Na Ga Ga 0 3 o o - 0 3 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o o 1 2 o o + 2 3 + + - 2 3 + + o | data_NaGa
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 5.83
_cell_length_b 8.6
_cell_length_c 4.5
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural NaGa
_chemical_formula_sum 'Na4 Ga4'
_cell_volume 225.63
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 4 0.0 0.33 0.25 1.0
Ga Ga1 4 0.0 0.05 0.75 1.0
| Cmcm
Na (2c) [Na][Ga]([Ga][Ga]([Na])[Na])[Na].[Na][Ga].[Na].[Na].[Ga]
Ga (2c) [Na][Ga][Ga]([Ga]([Na])[Na])[Na].[Na] | Ga2Na2 |
K K Hg Hg Br Br Br Br Br Br O O 8.25 8.25 11.34 90 90 32 | 8.3 8.3 11.3
90 90 32
K
0.74 0.74 0.68
K
0.26 0.26 0.18
Hg
0.02 0.02 0.38
Hg
0.98 0.98 0.88
Br
0.86 0.86 0.36
Br
0.14 0.14 0.86
Br
0.84 0.84 0.97
Br
0.16 0.16 0.47
Br
0.56 0.56 0.20
Br
0.44 0.44 0.70
O
0.32 0.32 0.69
O
0.68 0.68 0.19 | mb-mp-gap-000627 | K
K 1 9.5
Hg 2 4.5 1 112
Hg 1 4.5 2 174 3 -180
Br 1 4.0 4 93 2 0
Br 3 5.8 2 101 1 0
Br 4 2.5 1 55 5 -180
Br 3 2.5 2 55 6 0
Br 2 4.9 5 10 1 180
Br 1 4.9 6 10 8 0
O 10 1.8 6 26 8 0
O 9 1.8 5 26 1 180 | K K Hg Hg Br Br Br Br Br Br O O | data_KHgBr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25
_cell_length_b 8.25
_cell_length_c 11.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 32.07
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgBr3O
_chemical_formula_sum 'K2 Hg2 Br6 O2'
_cell_volume 410.24
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.74 0.74 0.68 1.0
K K1 1 0.26 0.26 0.18 1.0
Hg Hg2 1 0.02 0.02 0.38 1.0
Hg Hg3 1 0.98 0.98 0.88 1.0
Br Br4 1 0.86 0.86 0.36 1.0
Br Br5 1 0.14 0.14 0.86 1.0
Br Br6 1 0.84 0.84 0.97 1.0
Br Br7 1 0.16 0.16 0.47 1.0
Br Br8 1 0.56 0.56 0.2 1.0
Br Br9 1 0.44 0.44 0.7 1.0
O O10 1 0.32 0.32 0.69 1.0
O O11 1 0.68 0.68 0.19 1.0
| K K Hg Hg Br Br Br Br Br Br O O 0 10 + o o 0 10 o + o 1 11 o - o 1 11 - o o 2 4 - - o 2 7 o o o 3 6 o o o 3 5 + + o 8 11 o o o 9 10 o o o | data_KHgBr3O
_symmetry_space_group_name_H-M Cmc2_1
_cell_length_a 4.56
_cell_length_b 15.87
_cell_length_c 11.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 36
_chemical_formula_structural KHgBr3O
_chemical_formula_sum 'K4 Hg4 Br12 O4'
_cell_volume 820.47
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x, y, z'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 4 0.0 0.26 0.32 1.0
Hg Hg1 4 0.0 0.02 0.12 1.0
Br Br2 4 0.0 0.14 0.64 1.0
Br Br3 4 0.0 0.16 0.03 1.0
Br Br4 4 0.0 0.44 0.8 1.0
O O5 4 0.0 0.32 0.81 1.0
| Cmc2_1
Br (2a) Br[Hg].[K].[K]
Br (2a) Br[Hg].[K].[K]
Hg (2a) Br[Hg]Br.[Br].[Br]
Br (2a) [O]Br
O (2a) [O]Br
K (2a) [O][K].[O].[Br].[Br].[Br].[Br].[Br] | Br6Hg2K2O2 |
Gd Gd O O O O 6.08 3.73 4.18 90 104 90 | 6.1 3.7 4.2
90 104 90
Gd
0.20 0.25 0.32
Gd
0.80 0.75 0.68
O
0.04 0.25 0.76
O
0.96 0.75 0.24
O
0.56 0.25 0.70
O
0.44 0.75 0.30 | mb-mp-gap-000630 | Gd
Gd 1 4.0
O 1 2.3 2 103
O 2 2.3 1 103 3 180
O 1 2.3 2 32 3 -64
O 2 2.3 1 32 5 180 | Gd Gd O O O O | data_GdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08
_cell_length_b 3.73
_cell_length_c 4.18
_cell_angle_alpha 90.0
_cell_angle_beta 104.48
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdO2
_chemical_formula_sum 'Gd2 O4'
_cell_volume 91.9
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.2 0.25 0.32 1.0
Gd Gd1 1 0.8 0.75 0.68 1.0
O O2 1 0.04 0.25 0.76 1.0
O O3 1 0.96 0.75 0.24 1.0
O O4 1 0.56 0.25 0.7 1.0
O O5 1 0.44 0.75 0.3 1.0
| Gd Gd O O O O 0 3 - - o 0 3 - o o 0 2 o o - 0 2 o o o 0 5 o - o 0 5 o o o 0 4 o o o 1 4 o o o 1 4 o + o 1 5 o o o 1 2 + o o 1 2 + + o 1 3 o o o 1 3 o o + 2 3 - - o 2 3 - o o 4 5 o - o 4 5 o o o | data_GdO2
_symmetry_space_group_name_H-M P2_1/m
_cell_length_a 4.18
_cell_length_b 3.73
_cell_length_c 6.08
_cell_angle_alpha 90.0
_cell_angle_beta 104.48
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 11
_chemical_formula_structural GdO2
_chemical_formula_sum 'Gd2 O4'
_cell_volume 91.9
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z'
4 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 2 0.32 0.75 0.2 1.0
O O1 2 0.24 0.25 0.96 1.0
O O2 2 0.3 0.25 0.44 1.0
| P2_1/m
O (2e) O1[Gd]2O[Gd]3O[Gd]1O[Gd](O2)O3
Gd (2e) [O][Gd]([O])([O])([O])([O])[O].[O]
O (2e) [O][Gd]12O[Gd]O[Gd](O1)O2 | Gd2O4 |
Ba Ba V V V V P P P P H H H H H H H H H H H H H H H H O O O O O O O O O O O O O O O O O O O O O O O O O O O O 7.09 14.01 9.69 90 137 90 | 7.1 14.0 9.7
90 137 90
Ba
0.42 0.71 0.43
Ba
0.42 0.29 0.93
V
0.02 0.56 0.63
V
0.02 0.44 0.13
V
0.55 1.00 0.82
V
0.55 0.00 0.32
P
0.49 0.51 0.65
P
0.49 0.49 0.15
P
1.00 0.96 0.33
P
1.00 0.04 0.83
H
0.80 0.71 0.40
H
0.80 0.29 0.90
H
0.85 0.81 0.31
H
0.85 0.19 0.81
H
0.60 0.70 0.16
H
0.60 0.30 0.66
H
0.55 0.70 0.86
H
0.55 0.30 0.36
H
0.83 0.65 0.00
H
0.83 0.35 0.50
H
0.17 0.60 0.96
H
0.17 0.40 0.46
H
0.20 0.85 0.70
H
0.20 0.15 0.20
H
0.33 0.92 0.90
H
0.33 0.08 0.40
O
0.96 0.68 0.62
O
0.96 0.32 0.12
O
0.68 0.55 0.64
O
0.68 0.45 0.14
O
0.65 0.55 0.34
O
0.65 0.45 0.84
O
0.31 0.58 0.97
O
0.31 0.42 0.47
O
0.28 0.58 0.60
O
0.28 0.42 0.10
O
0.09 0.43 0.67
O
0.09 0.57 0.17
O
0.29 0.01 0.51
O
0.29 0.99 0.01
O
0.80 0.98 0.82
O
0.80 0.02 0.32
O
0.89 0.97 0.12
O
0.89 0.03 0.62
O
0.36 0.89 0.83
O
0.36 0.11 0.33
O
0.67 0.74 0.26
O
0.67 0.26 0.76
O
0.74 0.71 0.93
O
0.74 0.29 0.43
O
0.04 0.86 0.40
O
0.04 0.14 0.90
O
0.48 0.11 0.85
O
0.48 0.89 0.35 | mb-mp-gap-000637 | Ba
Ba 1 7.7
V 2 4.3 1 38
V 1 4.3 3 65 2 64
V 1 5.2 3 84 4 170
V 4 6.8 2 71 3 -177
P 3 3.3 1 42 4 61
P 4 3.3 1 69 7 -109
P 1 6.0 8 85 5 34
P 6 3.4 2 48 7 108
H 1 2.9 8 53 9 -21
H 2 2.9 7 53 10 21
H 11 1.9 9 13 1 118
H 12 1.9 10 13 2 -118
H 11 1.6 13 71 8 -17
H 12 1.6 14 71 7 17
H 7 3.3 3 60 1 57
H 16 2.6 8 32 4 102
H 15 3.0 13 92 11 -127
H 18 1.6 16 89 8 64
H 3 2.6 17 77 2 82
H 7 2.2 16 56 4 47
H 5 2.7 17 40 3 8
H 6 2.7 18 40 16 81
H 23 1.6 5 65 17 102
H 24 1.6 6 65 14 -48
O 11 1.5 1 73 13 125
O 8 4.3 20 72 19 46
O 7 1.5 1 49 27 -8
O 8 1.5 28 10 20 128
O 8 1.5 11 31 15 -171
O 7 1.5 12 31 16 171
O 21 1.0 3 60 17 -52
O 22 1.0 7 47 16 -64
O 7 1.5 3 30 17 -51
O 8 1.5 4 30 18 51
O 3 1.8 22 50 2 -20
O 4 1.8 1 18 34 153
O 26 1.6 24 151 6 -105
O 9 3.5 13 77 15 54
O 5 1.9 23 118 25 140
O 6 1.9 24 118 10 -101
O 9 1.5 13 101 40 -76
O 10 1.5 6 21 42 5
O 23 1.0 25 35 5 37
O 24 1.0 26 35 6 -37
O 15 1.0 11 37 13 -42
O 16 1.0 12 37 14 42
O 17 1.0 35 117 45 -133
O 18 1.0 20 38 16 -112
O 23 2.3 45 128 1 -46
O 2 3.2 37 105 39 -83
O 2 2.8 39 22 48 -107
O 1 2.8 40 22 47 107 | Ba Ba V V V V P P P P H H H H H H H H H H H H H H H H O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_BaV2P2(H4O7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09
_cell_length_b 14.01
_cell_length_c 9.69
_cell_angle_alpha 90.0
_cell_angle_beta 137.23
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaV2P2(H4O7)2
_chemical_formula_sum 'Ba2 V4 P4 H16 O28'
_cell_volume 654.18
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.42 0.71 0.43 1.0
Ba Ba1 1 0.42 0.29 0.93 1.0
V V2 1 0.02 0.56 0.63 1.0
V V3 1 0.02 0.44 0.13 1.0
V V4 1 0.55 1.0 0.82 1.0
V V5 1 0.55 0.0 0.32 1.0
P P6 1 0.49 0.51 0.65 1.0
P P7 1 0.49 0.49 0.15 1.0
P P8 1 1.0 0.96 0.33 1.0
P P9 1 1.0 0.04 0.83 1.0
H H10 1 0.8 0.71 0.4 1.0
H H11 1 0.8 0.29 0.9 1.0
H H12 1 0.85 0.81 0.31 1.0
H H13 1 0.85 0.19 0.81 1.0
H H14 1 0.6 0.7 0.16 1.0
H H15 1 0.6 0.3 0.66 1.0
H H16 1 0.55 0.7 0.86 1.0
H H17 1 0.55 0.3 0.36 1.0
H H18 1 0.83 0.65 0.0 1.0
H H19 1 0.83 0.35 0.5 1.0
H H20 1 0.17 0.6 0.96 1.0
H H21 1 0.17 0.4 0.46 1.0
H H22 1 0.2 0.85 0.7 1.0
H H23 1 0.2 0.15 0.2 1.0
H H24 1 0.33 0.92 0.9 1.0
H H25 1 0.33 0.08 0.4 1.0
O O26 1 0.96 0.68 0.62 1.0
O O27 1 0.96 0.32 0.12 1.0
O O28 1 0.68 0.55 0.64 1.0
O O29 1 0.68 0.45 0.14 1.0
O O30 1 0.65 0.55 0.34 1.0
O O31 1 0.65 0.45 0.84 1.0
O O32 1 0.31 0.58 0.97 1.0
O O33 1 0.31 0.42 0.47 1.0
O O34 1 0.28 0.58 0.6 1.0
O O35 1 0.28 0.42 0.1 1.0
O O36 1 0.09 0.43 0.67 1.0
O O37 1 0.09 0.57 0.17 1.0
O O38 1 0.29 0.01 0.51 1.0
O O39 1 0.29 0.99 0.01 1.0
O O40 1 0.8 0.98 0.82 1.0
O O41 1 0.8 0.02 0.32 1.0
O O42 1 0.89 0.97 0.12 1.0
O O43 1 0.89 0.03 0.62 1.0
O O44 1 0.36 0.89 0.83 1.0
O O45 1 0.36 0.11 0.33 1.0
O O46 1 0.67 0.74 0.26 1.0
O O47 1 0.67 0.26 0.76 1.0
O O48 1 0.74 0.71 0.93 1.0
O O49 1 0.74 0.29 0.43 1.0
O O50 1 0.04 0.86 0.4 1.0
O O51 1 0.04 0.14 0.9 1.0
O O52 1 0.48 0.11 0.85 1.0
O O53 1 0.48 0.89 0.35 1.0
| Ba Ba V V V V P P P P H H H H H H H H H H H H H H H H O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 37 o o o 0 18 - o o 0 34 o o o 0 50 o o o 0 30 o o o 0 26 o o o 0 10 o o o 0 28 o o o 0 6 o o o 0 53 o o o 0 46 o o o 1 51 o o o 1 36 o o o 1 19 - o o 1 35 o o + 1 52 o o o 1 47 o o o 1 27 o o + 1 31 o o o 1 11 o o o 1 29 o o + 1 7 o o + 2 30 - o o 2 26 - o o 2 36 o o o 2 34 o o o 3 27 - o o 3 31 - o - 3 35 o o o 3 37 o o o 4 44 o o o 4 52 o + o 4 40 o o o 4 42 o o + 5 53 o - o 5 45 o o o 5 41 o o o 5 43 o o o 6 33 o o o 6 34 o o o 6 31 o o o 6 28 o o o 7 35 o o o 7 32 o o - 7 29 o o o 7 30 o o o 8 42 o o o 8 41 o + o 8 50 + o o 8 38 + + o 9 43 o o o 9 40 o - o 9 39 + - + 9 51 + o o 10 46 o o o 10 26 o o o 11 47 o o o 11 27 o o + 12 50 + o o 13 51 + o o 14 46 o o o 15 47 o o o 16 48 o o o 17 49 o o o 18 48 o o - 18 37 + o o 19 49 o o o 19 36 + o o 20 32 o o o 21 33 o o o 22 44 o o o 23 45 o o o 24 44 o o o 24 39 o o + 25 45 o o o 25 38 o o o | data_BaV2P2(H4O7)2
_symmetry_space_group_name_H-M Pc
_cell_length_a 6.58
_cell_length_b 14.01
_cell_length_c 9.66
_cell_angle_alpha 90.0
_cell_angle_beta 132.76
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 7
_chemical_formula_structural BaV2P2(H4O7)2
_chemical_formula_sum 'Ba2 V4 P4 H16 O28'
_cell_volume 654.18
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 2 0.43 0.29 0.5 1.0
V V1 2 0.1 0.0 0.77 1.0
V V2 2 0.24 0.44 0.11 1.0
P P3 2 0.66 0.04 0.83 1.0
P P4 2 0.8 0.49 0.65 1.0
H H5 2 0.0 0.29 0.1 1.0
H H6 2 0.17 0.35 0.67 1.0
H H7 2 0.17 0.3 0.81 1.0
H H8 2 0.2 0.15 0.0 1.0
H H9 2 0.48 0.08 0.07 1.0
H H10 2 0.71 0.3 0.06 1.0
H H11 2 0.75 0.4 0.29 1.0
H H12 2 0.77 0.19 0.96 1.0
O O13 2 0.02 0.45 0.18 1.0
O O14 2 0.12 0.29 0.69 1.0
O O15 2 0.21 0.11 0.36 1.0
O O16 2 0.26 0.43 0.59 1.0
O O17 2 0.28 0.32 0.16 1.0
O O18 2 0.29 0.11 0.96 1.0
O O19 2 0.35 0.03 0.73 1.0
O O20 2 0.59 0.45 0.46 1.0
O O21 2 0.63 0.42 0.16 1.0
O O22 2 0.72 0.01 0.21 1.0
O O23 2 0.76 0.14 0.86 1.0
O O24 2 0.83 0.02 0.51 1.0
O O25 2 0.85 0.26 0.09 1.0
O O26 2 0.92 0.42 0.82 1.0
| Pc
O (2a) O
O (2a) O
O (2a) O
O (2a) O=[P]
O (2a) O=[V]
O (2a) [H].O=[V]
O (2a) [H].O=[V]
Ba (2a) [H].[H].[O][Ba][O].[O].[O].[O].[O].[O]
O (2a) [H].[P]O[V]
H (2a) [OH]
H (2a) [OH]
H (2a) [OH]
H (2a) [OH]
H (2a) [OH]
H (2a) [OH]
H (2a) [OH]
O (2a) [OH]
O (2a) [OH]
H (2a) [O].[OH]
P (2a) [O]P(=O)([O])[O]
P (2a) [O]P(=O)([O])[O]
V (2a) [O][V]([O])([O])([O])([O])[O]
V (2a) [O][V]([O])([O])([O])[O]
O (2a) [P]O[V]
O (2a) [P]O[V]
O (2a) [P]O[V]
O (2a) [P]O[V] | Ba2H16O28P4V4 |
Ca Ca Ca Y 6.0 6.0 6.0 60 60 60 | 6.0 6.0 6.0
59 59 59
Ca
0.00 0.00 0.00
Ca
0.50 0.50 0.50
Ca
0.25 0.25 0.25
Y
0.75 0.75 0.75 | mb-mp-gap-000647 | Ca
Ca 1 7.4
Ca 1 3.7 2 0
Y 2 3.7 3 180 1 90 | Ca Ca Ca Y | data_Ca3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.0
_cell_length_b 6.0
_cell_length_c 6.0
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Y
_chemical_formula_sum 'Ca3 Y1'
_cell_volume 153.05
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.0 0.0 0.0 1.0
Ca Ca1 1 0.5 0.5 0.5 1.0
Ca Ca2 1 0.25 0.25 0.25 1.0
Y Y3 1 0.75 0.75 0.75 1.0
| Ca Ca Ca Y 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o - 2 3 - o o 2 3 o - - 2 3 o - o 2 3 o o - | data_Ca3Y
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 8.49
_cell_length_b 8.49
_cell_length_c 8.49
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural Ca3Y
_chemical_formula_sum 'Ca12 Y4'
_cell_volume 612.2
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 8 0.25 0.25 0.25 1.0
Ca Ca1 4 0.0 0.0 0.5 1.0
Y Y2 4 0.0 0.0 0.0 1.0
| Fm-3m
Y (1a) [Ca]1[Ca][Ca][Ca][Ca][Ca]1.[Ca][Ca][Y]1([Ca])([Ca])[Ca][Ca][Ca]1.[Ca]
Ca (1b) [Y][Ca][Y@]12[Ca][Y]3[Ca][Ca][Ca][Y@@]([Ca]1)([Ca]2)[Ca]3.[Y][Ca][Y]
Ca (2c) [Ca][Y]1[Ca][Ca][Ca][Y][Ca]1.[Ca][Ca][Y]1[Ca][Ca][Ca]1.[Ca].[Y] | Ca3Y |
Ca Ca Ca Ca Ca Ca Tb Tb 7.58 7.58 6.25 90 90 120 | 7.6 7.6 6.3
90 90 120
Ca
0.17 0.34 0.25
Ca
0.66 0.83 0.25
Ca
0.17 0.83 0.25
Ca
0.83 0.66 0.75
Ca
0.34 0.17 0.75
Ca
0.83 0.17 0.75
Tb
0.33 0.67 0.75
Tb
0.67 0.33 0.25 | mb-mp-gap-000650 | Ca
Ca 1 3.7
Ca 1 3.7 2 60
Ca 2 3.8 1 90 3 126
Ca 4 3.7 1 46 2 -180
Ca 5 3.7 4 60 1 126
Tb 1 3.8 2 61 3 -71
Tb 4 3.8 5 61 6 71 | Ca Ca Ca Ca Ca Ca Tb Tb | data_Ca3Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58
_cell_length_b 7.58
_cell_length_c 6.25
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Tb
_chemical_formula_sum 'Ca6 Tb2'
_cell_volume 310.92
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.17 0.34 0.25 1.0
Ca Ca1 1 0.66 0.83 0.25 1.0
Ca Ca2 1 0.17 0.83 0.25 1.0
Ca Ca3 1 0.83 0.66 0.75 1.0
Ca Ca4 1 0.34 0.17 0.75 1.0
Ca Ca5 1 0.83 0.17 0.75 1.0
Tb Tb6 1 0.33 0.67 0.75 1.0
Tb Tb7 1 0.67 0.33 0.25 1.0
| Ca Ca Ca Ca Ca Ca Tb Tb 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + | data_Ca3Tb
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 7.58
_cell_length_b 7.58
_cell_length_c 6.25
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ca3Tb
_chemical_formula_sum 'Ca6 Tb2'
_cell_volume 310.92
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 6 0.17 0.34 0.25 1.0
Tb Tb1 2 0.33 0.67 0.75 1.0
| P6_3/mmc
Tb (2d) [Ca]1[Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca][Ca][Ca][Ca].[Ca][Ca].[Tb]
Ca (6h) [Ca]1[Ca][Ca]1.[Ca][Tb]1[Ca][Tb][Ca][Tb]([Ca][Tb][Ca]1)[Ca] | Ca6Tb2 |
Ce Ce Ce Ce Mg Mg 5.2 5.25 6.8 67 90 90 | 5.2 5.2 6.8
67 90 90
Ce
0.00 0.92 0.00
Ce
0.50 0.41 0.00
Ce
0.50 0.08 0.66
Ce
0.00 0.59 0.66
Mg
0.00 0.25 0.33
Mg
0.50 0.75 0.33 | mb-mp-gap-000656 | Ce
Ce 1 3.7
Ce 2 4.1 1 90
Ce 3 3.7 1 48 2 180
Mg 3 3.3 2 52 4 45
Mg 1 3.3 4 52 2 -45 | Ce Ce Ce Ce Mg Mg | data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.2
_cell_length_b 5.25
_cell_length_c 6.8
_cell_angle_alpha 67.31
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mg
_chemical_formula_sum 'Ce4 Mg2'
_cell_volume 171.29
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.0 0.92 0.0 1.0
Ce Ce1 1 0.5 0.41 0.0 1.0
Ce Ce2 1 0.5 0.08 0.66 1.0
Ce Ce3 1 0.0 0.59 0.66 1.0
Mg Mg4 1 0.0 0.25 0.33 1.0
Mg Mg5 1 0.5 0.75 0.33 1.0
| Ce Ce Mg 0 0 + o o 0 0 o + o 0 2 o - o 0 2 + o o 0 2 o o o 0 2 + - o 0 1 o - + 0 1 o o + 0 1 + o + 0 1 + - + 1 1 + o o 1 1 o + o 1 2 o o o 1 2 o + o 1 2 + + o 1 2 + o o 2 2 + o o 2 2 o + o | data_Ce2Mg
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.7
_cell_length_b 3.7
_cell_length_c 12.55
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Ce2Mg
_chemical_formula_sum 'Ce4 Mg2'
_cell_volume 171.3
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 4 0.0 0.0 0.34 1.0
Mg Mg1 2 0.0 0.0 0.0 1.0
| Cmcm
Mg (2c) [Mg]1[Ce@]23[Ce]4[Ce]567[Ce]3([Ce@@]31[Ce]182[Ce]4([Ce]53)([Mg]1)[Mg]8)([Mg]6)[Mg]7
Ce (4g) [Mg]1[Ce]2[Ce@]34[Ce]1[Ce]154[Ce@]46[Ce]723[Ce@]2([Ce@@]17[Ce@@]5([Mg]2)[Mg]6)[Mg]4 | Ce4Mg2 |
Cs Cs Cs Cs Cs Cs I I 13.46 13.46 5.08 90 90 120 | 13.5 13.5 5.1
90 90 120
Cs
0.20 0.41 0.25
Cs
0.59 0.80 0.25
Cs
0.20 0.80 0.25
Cs
0.80 0.59 0.75
Cs
0.41 0.20 0.75
Cs
0.80 0.20 0.75
I
0.33 0.67 0.75
I
0.67 0.33 0.25 | mb-mp-gap-000657 | Cs
Cs 1 5.2
Cs 2 5.2 1 60
Cs 2 5.4 1 90 3 152
Cs 4 5.2 1 46 2 180
Cs 5 5.2 4 60 1 152
I 3 3.9 2 49 1 59
I 4 3.9 5 49 6 59 | Cs Cs Cs Cs Cs Cs I I | data_Cs3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.46
_cell_length_b 13.46
_cell_length_c 5.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3I
_chemical_formula_sum 'Cs6 I2'
_cell_volume 797.34
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.2 0.41 0.25 1.0
Cs Cs1 1 0.59 0.8 0.25 1.0
Cs Cs2 1 0.2 0.8 0.25 1.0
Cs Cs3 1 0.8 0.59 0.75 1.0
Cs Cs4 1 0.41 0.2 0.75 1.0
Cs Cs5 1 0.8 0.2 0.75 1.0
I I6 1 0.33 0.67 0.75 1.0
I I7 1 0.67 0.33 0.25 1.0
| Cs Cs Cs Cs Cs Cs I I 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 2 6 o o - 2 6 o o o 3 7 o o o 3 7 o o + 4 7 o o o 4 7 o o + 5 7 o o o 5 7 o o + | data_Cs3I
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 13.46
_cell_length_b 13.46
_cell_length_c 5.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Cs3I
_chemical_formula_sum 'Cs6 I2'
_cell_volume 797.34
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 6 0.2 0.41 0.25 1.0
I I1 2 0.33 0.67 0.75 1.0
| P6_3/mmc
I (2d) I[Cs].[Cs][Cs].[Cs][Cs].[Cs]
Cs (6h) I[Cs].I[Cs].[Cs][Cs].[Cs][Cs].[Cs] | Cs6I2 |
Gd Gd Gd Gd Gd Gd Ag Ag 6.92 6.92 5.45 90 90 120 | 6.9 6.9 5.5
90 90 120
Gd
0.17 0.35 0.25
Gd
0.65 0.83 0.25
Gd
0.17 0.83 0.25
Gd
0.83 0.65 0.75
Gd
0.35 0.17 0.75
Gd
0.83 0.17 0.75
Ag
0.33 0.67 0.75
Ag
0.67 0.33 0.25 | mb-mp-gap-000669 | Gd
Gd 1 3.3
Gd 1 3.3 2 60
Gd 2 3.4 1 90 3 127
Gd 4 3.3 1 46 2 -180
Gd 5 3.3 4 60 2 127
Ag 3 3.3 1 60 2 -71
Ag 5 3.3 4 60 6 -71 | Gd Gd Gd Gd Gd Gd Ag Ag | data_Gd3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92
_cell_length_b 6.92
_cell_length_c 5.45
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Ag
_chemical_formula_sum 'Gd6 Ag2'
_cell_volume 226.38
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.17 0.35 0.25 1.0
Gd Gd1 1 0.65 0.83 0.25 1.0
Gd Gd2 1 0.17 0.83 0.25 1.0
Gd Gd3 1 0.83 0.65 0.75 1.0
Gd Gd4 1 0.35 0.17 0.75 1.0
Gd Gd5 1 0.83 0.17 0.75 1.0
Ag Ag6 1 0.33 0.67 0.75 1.0
Ag Ag7 1 0.67 0.33 0.25 1.0
| Gd Gd Gd Gd Gd Gd Ag Ag 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 6 o o - 0 6 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + | data_Gd3Ag
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 6.92
_cell_length_b 6.92
_cell_length_c 5.45
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Gd3Ag
_chemical_formula_sum 'Gd6 Ag2'
_cell_volume 226.38
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 6 0.17 0.35 0.25 1.0
Ag Ag1 2 0.33 0.67 0.75 1.0
| P6_3/mmc
Ag (2d) [Gd]1234[Gd]567[Gd]891[Ag]1%1045[Gd]45%11[Gd@@]%122[Gd@@]34[Gd@]27[Gd@]36[Gd@]48[Gd@]9%12[Gd]154[Gd]%10%1123
Gd (6h) [Ag@@]123[Gd@]45[Gd@@]61[Gd@@]17[Gd@@]85[Gd]59%10[Gd]%1134[Gd]34%125[Gd]5%132[Ag]613[Gd]%12%13([Ag]9%1145)[Ag@]78%10 | Ag2Gd6 |
Sr La La La 6.68 6.68 6.68 131 131 70 | 6.7 6.7 6.7
131 131 70
Sr
0.00 0.00 0.00
La
0.75 0.25 0.50
La
0.25 0.75 0.50
La
0.50 0.50 0.00 | mb-mp-gap-000675 | Sr
La 1 3.9
La 2 3.8 1 60
La 2 3.9 3 60 1 110 | Sr La La La | data_SrLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68
_cell_length_b 6.68
_cell_length_c 6.68
_cell_angle_alpha 131.98
_cell_angle_beta 131.98
_cell_angle_gamma 70.26
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLa3
_chemical_formula_sum 'Sr1 La3'
_cell_volume 161.32
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.0 0.0 0.0 1.0
La La1 1 0.75 0.25 0.5 1.0
La La2 1 0.25 0.75 0.5 1.0
La La3 1 0.5 0.5 0.0 1.0
| Sr La La La 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + | data_SrLa3
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 5.43
_cell_length_b 5.43
_cell_length_c 10.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural SrLa3
_chemical_formula_sum 'Sr2 La6'
_cell_volume 322.65
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 2 0.0 0.0 0.0 1.0
La La1 4 0.0 0.5 0.25 1.0
La La2 2 0.0 0.0 0.5 1.0
| I4/mmm
Sr (1a) [Sr]1[La]234[La@]56[La@]74[La@]48[La]9%101[La@@]1%11[La@]3([La@@]32[La@@]91[La@]63[La@]54%10)[La@@]78%11
La (1b) [Sr]1[La@]23[La]456789%10%111([La]2[La@@]9([La]34)[Sr]5)[Sr][La@]1%11[La]7[La]8[La@@]%101[Sr]6
La (2d) [Sr]1[La]234[Sr][La]561[La]1789%104[La]2[La]29([La]68)[Sr][La]%10([La]31)([La]57)[Sr]2 | La3Sr |
Zn In In In 5.22 5.22 5.22 60 60 60 | 5.2 5.2 5.2
59 59 59
Zn
0.75 0.75 0.75
In
0.00 0.00 0.00
In
0.50 0.50 0.50
In
0.25 0.25 0.25 | mb-mp-gap-000678 | Zn
In 1 9.6
In 1 3.2 2 0
In 2 3.2 3 0 1 0 | Zn In In In | data_ZnIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22
_cell_length_b 5.22
_cell_length_c 5.22
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnIn3
_chemical_formula_sum 'Zn1 In3'
_cell_volume 100.55
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.75 0.75 0.75 1.0
In In1 1 0.0 0.0 0.0 1.0
In In2 1 0.5 0.5 0.5 1.0
In In3 1 0.25 0.25 0.25 1.0
| Zn In In In 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 3 o o + 0 3 o + o 0 3 o + + 0 3 + o o 0 3 + o + 0 3 + + o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 2 - - o 1 2 - o - 1 2 - o o 1 2 o - - 1 2 o - o 1 2 o o - 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o | data_ZnIn3
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 7.38
_cell_length_b 7.38
_cell_length_c 7.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural ZnIn3
_chemical_formula_sum 'Zn4 In12'
_cell_volume 402.19
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 4 0.0 0.0 0.0 1.0
In In1 8 0.25 0.25 0.25 1.0
In In2 4 0.0 0.0 0.5 1.0
| Fm-3m
Zn (1a) [In][In]1[In][In]2[In][In]3[In][In]4[In]5[In]([In]1)[In]2[In]5[In]34.[Zn]
In (1b) [In][In]([In])[In].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[In].[In].[In].[In].[In]
In (2c) [In][In]([In][In]1[In][In]2[In]1[In]([In]2)[In])[In].[Zn].[Zn].[Zn].[Zn] | In3Zn |
Mn Mn V V V V O O O O O O O O O O O O O O 5.84 7.0 7.91 79 82 74 | 5.8 7.0 7.9
79 82 74
Mn
0.91 0.66 0.65
Mn
0.09 0.34 0.35
V
0.90 0.15 0.76
V
0.10 0.85 0.24
V
0.30 0.32 0.91
V
0.70 0.68 0.09
O
0.61 0.19 0.87
O
0.39 0.81 0.13
O
0.11 0.16 0.90
O
0.89 0.84 0.10
O
0.92 0.34 0.59
O
0.08 0.66 0.41
O
0.98 0.93 0.69
O
0.02 0.07 0.31
O
0.22 0.52 0.75
O
0.78 0.48 0.25
O
0.25 0.40 0.11
O
0.75 0.60 0.89
O
0.63 0.76 0.57
O
0.37 0.24 0.43 | mb-mp-gap-000680 | Mn
Mn 1 6.7
V 1 3.5 2 62
V 2 3.5 1 62 3 -180
V 3 3.5 2 54 1 87
V 4 3.5 1 54 2 -87
O 3 1.8 5 13 1 150
O 4 1.8 6 13 2 -150
O 5 1.8 7 108 2 68
O 6 1.8 8 108 1 -68
O 3 1.7 1 35 7 115
O 4 1.7 2 35 8 -115
O 1 2.1 11 169 10 -76
O 2 2.1 12 169 9 76
O 5 1.7 9 106 12 12
O 6 1.7 10 106 11 -12
O 2 2.0 14 96 12 -132
O 1 2.0 13 96 11 132
O 1 1.8 18 91 13 -96
O 2 1.8 17 91 14 96 | Mn Mn V V V V O O O O O O O O O O O O O O | data_MnV2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84
_cell_length_b 7.0
_cell_length_c 7.91
_cell_angle_alpha 79.92
_cell_angle_beta 82.01
_cell_angle_gamma 74.96
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnV2O7
_chemical_formula_sum 'Mn2 V4 O14'
_cell_volume 306.23
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.91 0.66 0.65 1.0
Mn Mn1 1 0.09 0.34 0.35 1.0
V V2 1 0.9 0.15 0.76 1.0
V V3 1 0.1 0.85 0.24 1.0
V V4 1 0.3 0.32 0.91 1.0
V V5 1 0.7 0.68 0.09 1.0
O O6 1 0.61 0.19 0.87 1.0
O O7 1 0.39 0.81 0.13 1.0
O O8 1 0.11 0.16 0.9 1.0
O O9 1 0.89 0.84 0.1 1.0
O O10 1 0.92 0.34 0.59 1.0
O O11 1 0.08 0.66 0.41 1.0
O O12 1 0.98 0.93 0.69 1.0
O O13 1 0.02 0.07 0.31 1.0
O O14 1 0.22 0.52 0.75 1.0
O O15 1 0.78 0.48 0.25 1.0
O O16 1 0.25 0.4 0.11 1.0
O O17 1 0.75 0.6 0.89 1.0
O O18 1 0.63 0.76 0.57 1.0
O O19 1 0.37 0.24 0.43 1.0
| Mn Mn V V V V O O O O O O O O O O O O O O 0 17 o o o 0 18 o o o 0 11 + o o 0 14 + o o 0 12 o o o 1 13 o o o 1 15 - o o 1 10 - o o 1 19 o o o 1 16 o o o 2 6 o o o 2 12 o - o 2 10 o o o 2 8 + o o 3 9 - o o 3 11 o o o 3 13 o + o 3 7 o o o 4 8 o o o 4 14 o o o 4 16 o o + 4 6 o o o 5 7 o o o 5 17 o o - 5 15 o o o 5 9 o o o | data_MnV2O7
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.84
_cell_length_b 7.0
_cell_length_c 7.91
_cell_angle_alpha 79.92
_cell_angle_beta 82.01
_cell_angle_gamma 74.96
_symmetry_Int_Tables_number 2
_chemical_formula_structural MnV2O7
_chemical_formula_sum 'Mn2 V4 O14'
_cell_volume 306.23
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 2 0.09 0.34 0.35 1.0
V V1 2 0.1 0.85 0.24 1.0
V V2 2 0.3 0.32 0.91 1.0
O O3 2 0.02 0.07 0.31 1.0
O O4 2 0.08 0.66 0.41 1.0
O O5 2 0.11 0.16 0.9 1.0
O O6 2 0.22 0.52 0.75 1.0
O O7 2 0.25 0.4 0.11 1.0
O O8 2 0.37 0.24 0.43 1.0
O O9 2 0.39 0.81 0.13 1.0
| P-1
O (2i) O=[Mn]
Mn (2i) [O][Mn]([O])([O])([O])([O])[O]
V (2i) [O][V]([O])([O])[O]
V (2i) [O][V]([O])([O])[O]
O (2i) [V]O[Mn]
O (2i) [V]O[Mn]
O (2i) [V]O[Mn]
O (2i) [V]O[Mn].[Mn]
O (2i) [V]O[V]
O (2i) [V]O[V] | Mn2O14V4 |
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge 5.41 8.42 9.44 116 106 90 | 5.4 8.4 9.4
116 106 90
Ti
0.65 0.65 0.31
Ti
0.35 0.35 0.69
Ti
0.75 0.00 0.00
Ti
0.25 0.00 0.00
Ti
0.00 0.50 0.50
Ti
0.50 0.00 0.50
Ti
0.00 0.00 0.50
Ti
0.50 0.50 0.50
Ti
0.91 0.63 0.82
Ti
0.91 0.19 0.82
Ti
0.09 0.81 0.18
Ti
0.09 0.37 0.18
Ge
0.83 0.83 0.66
Ge
0.17 0.17 0.34
Ge
0.79 0.29 0.59
Ge
0.21 0.71 0.41
Ge
0.73 0.50 0.00
Ge
0.27 0.50 0.00
Ge
0.61 0.30 0.21
Ge
0.61 0.91 0.21
Ge
0.39 0.09 0.79
Ge
0.39 0.70 0.79 | mb-mp-gap-000683 | Ti
Ti 1 5.9
Ti 1 5.1 2 78
Ti 3 2.8 1 74 2 56
Ti 2 2.9 1 55 4 -86
Ti 2 2.9 4 52 5 166
Ti 6 2.7 2 63 5 -71
Ti 5 2.7 1 33 2 0
Ti 8 2.9 2 72 1 -19
Ti 6 2.9 2 72 9 48
Ti 1 3.4 5 70 8 -176
Ti 5 2.9 8 62 4 -34
Ge 9 2.7 8 60 1 29
Ge 12 2.7 5 60 8 73
Ge 6 2.6 8 36 10 -34
Ge 5 2.6 8 59 11 -14
Ge 1 2.8 3 56 12 -113
Ge 17 2.5 12 30 11 -42
Ge 1 2.7 8 57 3 6
Ge 1 2.7 11 53 17 67
Ge 2 2.7 6 57 7 71
Ge 2 2.7 8 57 5 -71 | Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge | data_Ti6Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41
_cell_length_b 8.42
_cell_length_c 9.44
_cell_angle_alpha 116.49
_cell_angle_beta 106.67
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti6Ge5
_chemical_formula_sum 'Ti12 Ge10'
_cell_volume 364.71
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.65 0.65 0.31 1.0
Ti Ti1 1 0.35 0.35 0.69 1.0
Ti Ti2 1 0.75 0.0 0.0 1.0
Ti Ti3 1 0.25 0.0 0.0 1.0
Ti Ti4 1 0.0 0.5 0.5 1.0
Ti Ti5 1 0.5 0.0 0.5 1.0
Ti Ti6 1 0.0 0.0 0.5 1.0
Ti Ti7 1 0.5 0.5 0.5 1.0
Ti Ti8 1 0.91 0.63 0.82 1.0
Ti Ti9 1 0.91 0.19 0.82 1.0
Ti Ti10 1 0.09 0.81 0.18 1.0
Ti Ti11 1 0.09 0.37 0.18 1.0
Ge Ge12 1 0.83 0.83 0.66 1.0
Ge Ge13 1 0.17 0.17 0.34 1.0
Ge Ge14 1 0.79 0.29 0.59 1.0
Ge Ge15 1 0.21 0.71 0.41 1.0
Ge Ge16 1 0.73 0.5 0.0 1.0
Ge Ge17 1 0.27 0.5 0.0 1.0
Ge Ge18 1 0.61 0.3 0.21 1.0
Ge Ge19 1 0.61 0.91 0.21 1.0
Ge Ge20 1 0.39 0.09 0.79 1.0
Ge Ge21 1 0.39 0.7 0.79 1.0
| Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge 0 17 o o o 0 7 o o o 0 19 o o o 0 5 o + o 0 15 o o o 0 15 + o o 0 16 o o o 0 4 + o o 0 18 o o o 0 6 + + o 0 12 o o o 1 13 o o o 1 6 o o o 1 14 - o o 1 14 o o o 1 21 o o o 1 4 o o o 1 17 o o + 1 5 o o o 1 20 o o o 1 7 o o o 1 16 o o + 2 21 o - - 2 19 o - o 2 20 o o - 2 18 o o o 2 3 o o o 2 3 + o o 2 12 o - - 2 8 o - - 2 10 + - o 2 11 + o o 2 9 o o - 2 13 + o o 3 12 - - - 3 10 o - o 3 8 - - - 3 9 - o - 3 13 o o o 3 11 o o o 3 21 o - - 3 19 o - o 3 20 o o - 3 18 o o o 4 18 - o o 4 14 - o o 4 12 - o o 4 8 - o o 4 7 - o o 4 7 o o o 4 13 o o o 4 11 o o o 4 15 o o o 4 21 o o o 5 10 o - o 5 15 o - o 5 13 o o o 5 20 o o o 5 6 o o o 5 6 + o o 5 19 o - o 5 12 o - o 5 14 o o o 5 9 o o o 6 19 - - o 6 12 - - o 6 14 - o o 6 9 - o o 6 15 o - o 6 10 o - o 6 13 o o o 6 20 o o o 7 11 o o o 7 13 o o o 7 15 o o o 7 21 o o o 7 18 o o o 7 14 o o o 7 12 o o o 7 8 o o o 8 14 o o o 8 16 o o + 8 12 o o o 8 21 o o o 8 21 + o o 8 17 + o + 8 10 + o + 9 12 o - o 9 20 o o o 9 20 + o o 9 14 o o o 9 16 o o + 9 17 + o + 9 11 + o + 10 16 - o o 10 19 - o o 10 19 o o o 10 17 o o o 10 15 o o o 10 13 o + o 11 18 - o o 11 18 o o o 11 16 - o o 11 13 o o o 11 17 o o o 11 15 o o o 12 15 o o o 12 15 + o o 12 21 o o o 12 21 + o o 12 20 o + o 12 20 + + o 13 19 - - o 13 19 o - o 13 18 - o o 13 18 o o o 13 14 - o o 13 14 o o o 16 17 o o o 16 17 + o o 18 19 o - o 20 21 o - o | data_Ti6Ge5
_symmetry_space_group_name_H-M Immm
_cell_length_a 5.41
_cell_length_b 8.42
_cell_length_c 16.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 71
_chemical_formula_structural Ti6Ge5
_chemical_formula_sum 'Ti24 Ge20'
_cell_volume 729.42
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z'
8 'x, -y, z'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z+1/2'
14 '-x+1/2, y+1/2, z+1/2'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 8 0.0 0.28 0.09 1.0
Ti Ti1 8 0.25 0.25 0.25 1.0
Ti Ti2 4 0.0 0.0 0.35 1.0
Ti Ti3 4 0.25 0.0 0.0 1.0
Ge Ge4 8 0.0 0.31 0.39 1.0
Ge Ge5 4 0.0 0.0 0.17 1.0
Ge Ge6 4 0.0 0.5 0.21 1.0
Ge Ge7 4 0.23 0.0 0.5 1.0
| Immm
Ti (2e) [Ti]12[Ge]3[Ti@]45[Ti]6783[Ti@@]32[Ge]7[Ti@@]58[Ge]2[Ti]578[Ge]1[Ti]625([Ge]37)[Ge]48
Ge (2f) [Ge]1[Ti@@]23[Ti]451[Ge][Ti]165[Ge@@]53[Ti]372[Ge][Ti]287[Ge]4[Ge@]13[Ti]652[Ge]8
Ti (2i) [Ge]1[Ge][Ti]2341[Ge]1[Ti@@]56[Ge]4[Ti@]45[Ge]2[Ti@@]25[Ge]3[Ti@@]12[Ge@@]645
Ge (2i) [Ti]12[Ge]3[Ti@]45[Ti]6783[Ti]392[Ti]2%10%11%12[Ge]1[Ti]1%132[Ti@@]4([Ti@]57[Ge]63)[Ti]%12%13([Ge]9%10)[Ge@@]8%111
Ge (2j) [Ti@@]123[Ti@]45[Ti@@]61[Ti@@]12[Ti@]27[Ge@@]34[Ti@]37[Ti@]56[Ti@]123
Ti (4k) [Ge]12[Ti]3456[Ti]781[Ge]15[Ti]59%106[Ge]64[Ti]423[Ge]29[Ti]364[Ti]46%102[Ge]75[Ti]814[Ge]36
Ti (4l) [Ge]1[Ti@]23[Ge][Ti]4561[Ge]1[Ti]2[Ti@@]23[Ge]4[Ti@]34[Ge]5[Ti@@]14[Ge@@]623
Ge (4l) [Ge]1[Ti]2345[Ti]6781[Ge@]13[Ti]3946[Ti]465[Ge]2[Ti]2514[Ti]1([Ge]7[Ti@@]81[Ge]9[Ge]36)([Ge]2)[Ge]5 | Ge10Ti12 |
Co Co Co Co H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C N N N N N N N N N N N N N N N N O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 7.82 10.13 13.69 90 103 90 | 7.8 10.1 13.7
90 103 90
Co
0.43 0.63 0.32
Co
0.93 0.87 0.82
Co
0.57 0.37 0.68
Co
0.07 0.13 0.18
H
0.30 0.46 0.20
H
0.80 0.04 0.70
H
0.70 0.54 0.80
H
0.20 0.96 0.30
H
0.46 0.54 0.16
H
0.96 0.96 0.66
H
0.54 0.46 0.84
H
0.04 0.04 0.34
H
0.26 0.60 0.15
H
0.76 0.90 0.65
H
0.74 0.40 0.85
H
0.24 0.10 0.35
H
0.56 0.85 0.30
H
0.06 0.65 0.80
H
0.44 0.15 0.70
H
0.94 0.35 0.20
H
0.54 0.76 0.20
H
0.04 0.74 0.70
H
0.46 0.24 0.80
H
0.96 0.26 0.30
H
0.71 0.74 0.29
H
0.21 0.76 0.79
H
0.29 0.26 0.71
H
0.79 0.24 0.21
H
0.60 0.46 0.43
H
0.10 0.04 0.93
H
0.40 0.54 0.57
H
0.90 0.96 0.07
H
0.59 0.42 0.31
H
0.09 0.08 0.81
H
0.41 0.58 0.69
H
0.91 0.92 0.19
H
0.74 0.52 0.37
H
0.24 0.98 0.87
H
0.26 0.48 0.63
H
0.76 0.02 0.13
H
0.63 0.73 0.48
H
0.13 0.77 0.98
H
0.37 0.27 0.52
H
0.87 0.23 0.02
H
0.42 0.77 0.48
H
0.92 0.73 0.98
H
0.58 0.23 0.52
H
0.08 0.27 0.02
H
0.10 0.35 0.46
H
0.60 0.15 0.96
H
0.90 0.65 0.54
H
0.40 0.85 0.04
H
0.07 0.22 0.51
H
0.57 0.28 0.01
H
0.93 0.78 0.49
H
0.43 0.72 0.99
C
0.12 0.56 0.36
C
0.62 0.94 0.86
C
0.88 0.44 0.64
C
0.38 0.06 0.14
C
0.09 0.70 0.31
C
0.59 0.80 0.81
C
0.91 0.30 0.69
C
0.41 0.20 0.19
N
0.36 0.55 0.19
N
0.86 0.95 0.69
N
0.64 0.45 0.81
N
0.14 0.05 0.31
N
0.58 0.76 0.27
N
0.08 0.74 0.77
N
0.42 0.24 0.73
N
0.92 0.26 0.23
N
0.61 0.49 0.36
N
0.11 0.01 0.86
N
0.39 0.51 0.64
N
0.89 0.99 0.14
N
0.31 0.92 0.59
N
0.81 0.58 0.09
N
0.69 0.08 0.41
N
0.19 0.42 0.91
O
0.27 0.52 0.37
O
0.77 0.98 0.87
O
0.73 0.48 0.63
O
0.23 0.02 0.13
O
0.23 0.75 0.29
O
0.73 0.75 0.79
O
0.77 0.25 0.71
O
0.27 0.25 0.21
O
0.99 0.51 0.39
O
0.49 0.99 0.89
O
0.01 0.49 0.61
O
0.51 0.01 0.11
O
0.95 0.76 0.29
O
0.45 0.74 0.79
O
0.05 0.24 0.71
O
0.55 0.26 0.21
O
0.50 0.70 0.46
O
0.00 0.80 0.96
O
0.50 0.30 0.54
O
1.00 0.20 0.04
O
0.15 0.26 0.47
O
0.65 0.24 0.97
O
0.85 0.74 0.53
O
0.35 0.76 0.03
O
0.27 0.83 0.53
O
0.77 0.67 0.03
O
0.73 0.17 0.47
O
0.23 0.33 0.97
O
0.19 0.98 0.62
O
0.69 0.52 0.12
O
0.81 0.02 0.38
O
0.31 0.48 0.88
O
0.46 0.96 0.62
O
0.96 0.54 0.12
O
0.54 0.04 0.38
O
0.04 0.46 0.88 | mb-mp-gap-000697 | Co
Co 1 7.5
Co 1 5.4 2 52
Co 1 5.9 3 82 2 -180
H 1 2.5 4 23 3 156
H 3 3.8 1 119 4 57
H 3 2.5 2 23 6 84
H 1 3.8 5 118 3 -134
H 5 1.7 1 71 4 -157
H 2 2.5 7 114 1 -14
H 7 1.7 3 71 2 157
H 4 2.5 5 114 3 14
H 5 1.7 9 60 1 78
H 10 1.7 2 70 7 41
H 7 1.7 11 60 3 -78
H 12 1.7 4 70 5 -41
H 1 2.5 8 54 9 79
H 11 4.2 7 115 3 -102
H 3 2.5 6 54 11 -79
H 9 4.2 5 115 1 102
H 17 1.7 9 29 1 -168
H 18 1.7 11 105 7 33
H 19 1.7 11 29 3 168
H 20 1.7 9 105 5 -33
H 17 1.7 21 60 1 82
H 18 1.7 22 60 11 57
H 19 1.7 23 60 3 -82
H 20 1.7 24 60 9 -57
H 1 2.4 5 90 3 29
H 23 4.2 27 84 19 -106
H 3 2.4 29 53 7 73
H 21 4.2 25 84 17 106
H 29 1.7 5 39 9 -55
H 30 1.7 27 29 23 -153
H 31 1.7 7 39 11 55
H 32 1.7 25 29 21 153
H 33 1.7 29 61 25 35
H 26 2.4 22 118 18 -116
H 35 1.7 31 61 27 -35
H 28 2.4 24 118 20 116
H 1 2.6 17 64 29 38
H 18 2.7 26 77 38 -34
H 3 2.6 19 64 31 -38
H 20 2.7 28 77 40 34
H 41 1.7 1 72 31 -60
H 2 2.6 7 59 15 -44
H 43 1.7 3 72 29 60
H 4 2.6 5 59 13 44
H 43 2.3 39 65 31 -103
H 23 2.3 15 80 19 121
H 41 2.3 37 65 29 103
H 21 2.3 13 80 17 -121
H 49 1.6 43 74 12 54
H 44 2.4 28 68 40 92
H 51 1.6 41 74 10 -54
H 42 2.4 26 68 38 -92
C 49 2.6 1 32 5 -93
C 2 2.7 38 6 46 -72
C 51 2.6 3 32 7 93
C 4 2.7 40 6 48 72
C 57 1.5 8 19 1 -120
C 58 1.5 7 19 2 120
C 59 1.5 6 19 3 120
C 60 1.5 5 19 4 -120
N 13 1.0 9 36 5 37
N 14 1.0 10 36 2 41
N 15 1.0 11 36 7 -37
N 16 1.0 12 36 4 -41
N 21 1.0 25 36 17 -39
N 22 1.0 26 36 18 39
N 23 1.0 27 36 19 39
N 24 1.0 28 36 20 -39
N 29 1.0 33 37 37 38
N 30 1.0 34 37 27 -114
N 31 1.0 35 37 39 -38
N 32 1.0 36 37 25 114
N 45 2.5 22 45 26 -69
N 20 2.8 9 48 21 -50
N 47 2.5 24 45 28 69
N 18 2.8 11 48 23 50
O 57 1.3 1 41 61 -179
O 58 1.3 2 41 62 179
O 59 1.3 3 41 63 179
O 60 1.3 4 41 64 -179
O 61 1.3 1 41 8 20
O 62 1.3 2 41 7 -20
O 63 1.3 3 41 6 -20
O 64 1.3 4 41 5 20
O 37 1.9 24 53 51 37
O 58 1.2 38 26 82 19
O 39 1.9 22 53 49 -37
O 60 1.2 40 26 84 -19
O 25 1.9 36 45 55 -49
O 62 1.2 26 23 35 -20
O 27 1.9 34 45 53 49
O 64 1.2 28 23 33 20
O 41 1.0 45 34 1 -25
O 42 1.0 18 81 70 81
O 43 1.0 47 34 3 25
O 44 1.0 20 81 72 -81
O 53 1.0 49 37 43 -31
O 50 1.0 23 86 15 26
O 55 1.0 51 37 41 31
O 52 1.0 21 86 13 -26
O 77 1.3 45 36 97 -142
O 78 1.3 32 39 36 150
O 79 1.3 47 36 99 142
O 80 1.3 30 39 34 -150
O 77 1.3 105 119 22 -45
O 78 1.3 9 21 106 -156
O 79 1.3 107 119 24 45
O 80 1.3 11 21 108 156
O 77 1.3 109 121 105 180
O 78 1.3 110 121 106 -180
O 79 1.3 111 121 107 -180
O 80 1.3 112 121 108 180 | Co Co Co Co H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C N N N N N N N N N N N N N N N N O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_CoH13C2N4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82
_cell_length_b 10.13
_cell_length_c 13.69
_cell_angle_alpha 90.0
_cell_angle_beta 103.65
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoH13C2N4O9
_chemical_formula_sum 'Co4 H52 C8 N16 O36'
_cell_volume 1053.7
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.43 0.63 0.32 1.0
Co Co1 1 0.93 0.87 0.82 1.0
Co Co2 1 0.57 0.37 0.68 1.0
Co Co3 1 0.07 0.13 0.18 1.0
H H4 1 0.3 0.46 0.2 1.0
H H5 1 0.8 0.04 0.7 1.0
H H6 1 0.7 0.54 0.8 1.0
H H7 1 0.2 0.96 0.3 1.0
H H8 1 0.46 0.54 0.16 1.0
H H9 1 0.96 0.96 0.66 1.0
H H10 1 0.54 0.46 0.84 1.0
H H11 1 0.04 0.04 0.34 1.0
H H12 1 0.26 0.6 0.15 1.0
H H13 1 0.76 0.9 0.65 1.0
H H14 1 0.74 0.4 0.85 1.0
H H15 1 0.24 0.1 0.35 1.0
H H16 1 0.56 0.85 0.3 1.0
H H17 1 0.06 0.65 0.8 1.0
H H18 1 0.44 0.15 0.7 1.0
H H19 1 0.94 0.35 0.2 1.0
H H20 1 0.54 0.76 0.2 1.0
H H21 1 0.04 0.74 0.7 1.0
H H22 1 0.46 0.24 0.8 1.0
H H23 1 0.96 0.26 0.3 1.0
H H24 1 0.71 0.74 0.29 1.0
H H25 1 0.21 0.76 0.79 1.0
H H26 1 0.29 0.26 0.71 1.0
H H27 1 0.79 0.24 0.21 1.0
H H28 1 0.6 0.46 0.43 1.0
H H29 1 0.1 0.04 0.93 1.0
H H30 1 0.4 0.54 0.57 1.0
H H31 1 0.9 0.96 0.07 1.0
H H32 1 0.59 0.42 0.31 1.0
H H33 1 0.09 0.08 0.81 1.0
H H34 1 0.41 0.58 0.69 1.0
H H35 1 0.91 0.92 0.19 1.0
H H36 1 0.74 0.52 0.37 1.0
H H37 1 0.24 0.98 0.87 1.0
H H38 1 0.26 0.48 0.63 1.0
H H39 1 0.76 0.02 0.13 1.0
H H40 1 0.63 0.73 0.48 1.0
H H41 1 0.13 0.77 0.98 1.0
H H42 1 0.37 0.27 0.52 1.0
H H43 1 0.87 0.23 0.02 1.0
H H44 1 0.42 0.77 0.48 1.0
H H45 1 0.92 0.73 0.98 1.0
H H46 1 0.58 0.23 0.52 1.0
H H47 1 0.08 0.27 0.02 1.0
H H48 1 0.1 0.35 0.46 1.0
H H49 1 0.6 0.15 0.96 1.0
H H50 1 0.9 0.65 0.54 1.0
H H51 1 0.4 0.85 0.04 1.0
H H52 1 0.07 0.22 0.51 1.0
H H53 1 0.57 0.28 0.01 1.0
H H54 1 0.93 0.78 0.49 1.0
H H55 1 0.43 0.72 0.99 1.0
C C56 1 0.12 0.56 0.36 1.0
C C57 1 0.62 0.94 0.86 1.0
C C58 1 0.88 0.44 0.64 1.0
C C59 1 0.38 0.06 0.14 1.0
C C60 1 0.09 0.7 0.31 1.0
C C61 1 0.59 0.8 0.81 1.0
C C62 1 0.91 0.3 0.69 1.0
C C63 1 0.41 0.2 0.19 1.0
N N64 1 0.36 0.55 0.19 1.0
N N65 1 0.86 0.95 0.69 1.0
N N66 1 0.64 0.45 0.81 1.0
N N67 1 0.14 0.05 0.31 1.0
N N68 1 0.58 0.76 0.27 1.0
N N69 1 0.08 0.74 0.77 1.0
N N70 1 0.42 0.24 0.73 1.0
N N71 1 0.92 0.26 0.23 1.0
N N72 1 0.61 0.49 0.36 1.0
N N73 1 0.11 0.01 0.86 1.0
N N74 1 0.39 0.51 0.64 1.0
N N75 1 0.89 0.99 0.14 1.0
N N76 1 0.31 0.92 0.59 1.0
N N77 1 0.81 0.58 0.09 1.0
N N78 1 0.69 0.08 0.41 1.0
N N79 1 0.19 0.42 0.91 1.0
O O80 1 0.27 0.52 0.37 1.0
O O81 1 0.77 0.98 0.87 1.0
O O82 1 0.73 0.48 0.63 1.0
O O83 1 0.23 0.02 0.13 1.0
O O84 1 0.23 0.75 0.29 1.0
O O85 1 0.73 0.75 0.79 1.0
O O86 1 0.77 0.25 0.71 1.0
O O87 1 0.27 0.25 0.21 1.0
O O88 1 0.99 0.51 0.39 1.0
O O89 1 0.49 0.99 0.89 1.0
O O90 1 0.01 0.49 0.61 1.0
O O91 1 0.51 0.01 0.11 1.0
O O92 1 0.95 0.76 0.29 1.0
O O93 1 0.45 0.74 0.79 1.0
O O94 1 0.05 0.24 0.71 1.0
O O95 1 0.55 0.26 0.21 1.0
O O96 1 0.5 0.7 0.46 1.0
O O97 1 0.0 0.8 0.96 1.0
O O98 1 0.5 0.3 0.54 1.0
O O99 1 1.0 0.2 0.04 1.0
O O100 1 0.15 0.26 0.47 1.0
O O101 1 0.65 0.24 0.97 1.0
O O102 1 0.85 0.74 0.53 1.0
O O103 1 0.35 0.76 0.03 1.0
O O104 1 0.27 0.83 0.53 1.0
O O105 1 0.77 0.67 0.03 1.0
O O106 1 0.73 0.17 0.47 1.0
O O107 1 0.23 0.33 0.97 1.0
O O108 1 0.19 0.98 0.62 1.0
O O109 1 0.69 0.52 0.12 1.0
O O110 1 0.81 0.02 0.38 1.0
O O111 1 0.31 0.48 0.88 1.0
O O112 1 0.46 0.96 0.62 1.0
O O113 1 0.96 0.54 0.12 1.0
O O114 1 0.54 0.04 0.38 1.0
O O115 1 0.04 0.46 0.88 1.0
| Co Co Co Co H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C N N N N N N N N N N N N N N N N O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 64 o o o 0 80 o o o 0 84 o o o 0 72 o o o 0 68 o o o 0 96 o o o 1 85 o o o 1 65 o o o 1 81 o o o 1 69 + o o 1 97 + o o 1 73 + + o 2 98 o o o 2 70 o o o 2 74 o o o 2 86 o o o 2 82 o o o 2 66 o o o 3 75 - - o 3 99 - o o 3 71 - o o 3 83 o o o 3 67 o o o 3 87 o o o 4 64 o o o 5 65 o - o 6 66 o o o 7 67 o + o 8 64 o o o 9 65 o o o 10 66 o o o 11 67 o o o 12 64 o o o 13 65 o o o 14 66 o o o 15 67 o o o 16 68 o o o 17 69 o o o 18 70 o o o 19 71 o o o 20 68 o o o 21 69 o o o 22 70 o o o 23 71 o o o 24 68 o o o 25 69 o o o 26 70 o o o 27 71 o o o 28 72 o o o 29 73 o o o 30 74 o o o 31 75 o o o 32 72 o o o 33 73 o o o 34 74 o o o 35 75 o o o 36 72 o o o 37 73 o + o 38 74 o o o 39 75 o - o 40 96 o o o 41 97 o o o 42 98 o o o 43 99 o o o 44 96 o o o 45 97 + o o 46 98 o o o 47 99 - o o 48 100 o o o 49 101 o o o 50 102 o o o 51 103 o o o 52 100 o o o 53 101 o o - 54 102 o o o 55 103 o o + 56 88 - o o 56 80 o o o 57 89 o o o 57 81 o o o 58 82 o o o 58 90 + o o 59 83 o o o 59 91 o o o 60 92 - o o 60 84 o o o 61 93 o o o 61 85 o o o 62 86 o o o 62 94 + o o 63 87 o o o 63 95 o o o 76 104 o o o 76 108 o o o 76 112 o o o 77 109 o o o 77 105 o o o 77 113 o o o 78 114 o o o 78 110 o o o 78 106 o o o 79 115 o o o 79 107 o o o 79 111 o o o | data_CoH13C2N4O9
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 7.82
_cell_length_b 10.13
_cell_length_c 14.08
_cell_angle_alpha 90.0
_cell_angle_beta 109.01
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural CoH13C2N4O9
_chemical_formula_sum 'Co4 H52 C8 N16 O36'
_cell_volume 1053.7
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 4 0.11 0.13 0.18 1.0
H H1 4 0.06 0.73 0.98 1.0
H H2 4 0.11 0.54 0.8 1.0
H H3 4 0.11 0.1 0.35 1.0
H H4 4 0.15 0.23 0.02 1.0
H H5 4 0.17 0.54 0.57 1.0
H H6 4 0.26 0.15 0.7 1.0
H H7 4 0.28 0.58 0.69 1.0
H H8 4 0.3 0.04 0.34 1.0
H H9 4 0.34 0.24 0.8 1.0
H H10 4 0.36 0.15 0.96 1.0
H H11 4 0.37 0.02 0.13 1.0
H H12 4 0.42 0.24 0.21 1.0
H H13 4 0.44 0.22 0.51 1.0
C C14 4 0.22 0.7 0.31 1.0
C C15 4 0.24 0.56 0.36 1.0
N N16 4 0.16 0.05 0.31 1.0
N N17 4 0.25 0.51 0.64 1.0
N N18 4 0.28 0.58 0.09 1.0
N N19 4 0.3 0.24 0.73 1.0
O O20 4 0.05 0.2 0.04 1.0
O O21 4 0.05 0.75 0.79 1.0
O O22 4 0.1 0.52 0.37 1.0
O O23 4 0.15 0.54 0.12 1.0
O O24 4 0.26 0.67 0.03 1.0
O O25 4 0.32 0.24 0.97 1.0
O O26 4 0.34 0.74 0.79 1.0
O O27 4 0.39 0.51 0.39 1.0
O O28 4 0.44 0.52 0.12 1.0
| P2_1/c
N (4e) N
N (4e) N
N (4e) N
O (4e) O
O (4e) O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
C (4e) [C]C(=O)[O]
C (4e) [C]C(=O)[O]
O (4e) [H].[N][O]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
O (4e) [N]=O
O (4e) [N]=O
Co (4e) [N][Co]([O])([O])([O])([N])[N]
H (4e) [OH]
H (4e) [OH]
H (4e) [OH]
H (4e) [OH]
N (4e) [O]N(=O)=O | C8H52Co4N16O36 |
Co Co Co Co Co Co Co Co Te Te Te Te S S S S O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 7.3 8.46 10.14 90 90 90 | 7.3 8.5 10.1
90 90 90
Co
0.31 0.45 0.58
Co
0.69 0.95 0.42
Co
0.31 0.55 0.92
Co
0.69 0.05 0.08
Co
0.69 0.55 0.42
Co
0.31 0.05 0.58
Co
0.69 0.45 0.08
Co
0.31 0.95 0.92
Te
0.37 0.25 0.29
Te
0.63 0.75 0.71
Te
0.37 0.75 0.21
Te
0.63 0.25 0.79
S
0.94 0.25 0.47
S
0.06 0.75 0.53
S
0.94 0.75 0.03
S
0.06 0.25 0.97
O
0.56 0.25 0.16
O
0.44 0.75 0.84
O
0.56 0.75 0.34
O
0.44 0.25 0.66
O
0.96 0.25 0.33
O
0.04 0.75 0.67
O
0.96 0.75 0.17
O
0.04 0.25 0.83
O
0.13 0.25 0.53
O
0.87 0.75 0.47
O
0.13 0.75 0.97
O
0.87 0.25 0.03
O
0.24 0.50 0.75
O
0.76 0.00 0.25
O
0.76 0.50 0.25
O
0.24 0.00 0.75
O
0.45 0.08 0.40
O
0.55 0.58 0.60
O
0.45 0.92 0.10
O
0.55 0.42 0.90
O
0.55 0.92 0.60
O
0.45 0.42 0.40
O
0.55 0.08 0.90
O
0.45 0.58 0.10
O
0.15 0.61 0.48
O
0.85 0.11 0.52
O
0.15 0.39 0.02
O
0.85 0.89 0.98
O
0.85 0.39 0.52
O
0.15 0.89 0.48
O
0.85 0.61 0.98
O
0.15 0.11 0.02 | mb-mp-gap-000698 | Co
Co 1 5.3
Co 1 3.5 2 97
Co 1 6.7 2 88 3 -149
Co 1 3.3 2 38 4 26
Co 1 3.4 5 105 3 -113
Co 4 3.4 5 39 2 0
Co 3 3.4 1 104 2 31
Te 1 3.5 6 61 4 20
Te 2 3.5 5 61 3 20
Te 2 3.5 5 61 7 48
Te 6 3.5 1 61 3 -48
S 5 3.2 12 58 9 -87
S 1 3.2 11 58 10 87
S 7 3.2 11 83 5 -92
S 3 3.2 12 83 1 92
O 9 1.9 4 29 7 0
O 10 1.9 3 29 8 0
O 11 1.9 2 29 5 0
O 12 1.9 6 29 1 0
O 13 1.5 5 84 17 43
O 14 1.5 1 84 18 -43
O 15 1.5 7 84 19 43
O 16 1.5 3 84 20 -43
O 1 2.2 6 39 20 -159
O 5 2.2 2 39 19 159
O 3 2.2 8 39 18 -159
O 4 2.2 7 39 17 -159
O 1 1.8 3 16 20 116
O 4 1.8 17 87 21 43
O 7 1.8 5 16 17 -116
O 6 1.8 20 87 24 -43
O 9 1.9 6 32 30 6
O 10 1.9 1 23 5 -13
O 11 1.9 19 100 2 41
O 12 1.9 3 23 29 158
O 10 1.9 2 32 34 -112
O 9 1.9 5 23 1 13
O 12 1.9 32 52 36 85
O 11 1.9 7 23 31 -158
O 14 1.5 1 30 22 -164
O 13 1.5 21 113 30 8
O 40 2.8 9 64 17 102
O 10 3.3 18 79 8 69
O 13 1.5 5 30 42 -83
O 14 1.5 41 107 22 126
O 44 2.4 36 30 10 -127
O 43 2.4 9 69 17 86 | Co Co Co Co Co Co Co Co Te Te Te Te S S S S O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_Co2TeSO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.3
_cell_length_b 8.46
_cell_length_c 10.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2TeSO8
_chemical_formula_sum 'Co8 Te4 S4 O32'
_cell_volume 626.16
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.31 0.45 0.58 1.0
Co Co1 1 0.69 0.95 0.42 1.0
Co Co2 1 0.31 0.55 0.92 1.0
Co Co3 1 0.69 0.05 0.08 1.0
Co Co4 1 0.69 0.55 0.42 1.0
Co Co5 1 0.31 0.05 0.58 1.0
Co Co6 1 0.69 0.45 0.08 1.0
Co Co7 1 0.31 0.95 0.92 1.0
Te Te8 1 0.37 0.25 0.29 1.0
Te Te9 1 0.63 0.75 0.71 1.0
Te Te10 1 0.37 0.75 0.21 1.0
Te Te11 1 0.63 0.25 0.79 1.0
S S12 1 0.94 0.25 0.47 1.0
S S13 1 0.06 0.75 0.53 1.0
S S14 1 0.94 0.75 0.03 1.0
S S15 1 0.06 0.25 0.97 1.0
O O16 1 0.56 0.25 0.16 1.0
O O17 1 0.44 0.75 0.84 1.0
O O18 1 0.56 0.75 0.34 1.0
O O19 1 0.44 0.25 0.66 1.0
O O20 1 0.96 0.25 0.33 1.0
O O21 1 0.04 0.75 0.67 1.0
O O22 1 0.96 0.75 0.17 1.0
O O23 1 0.04 0.25 0.83 1.0
O O24 1 0.13 0.25 0.53 1.0
O O25 1 0.87 0.75 0.47 1.0
O O26 1 0.13 0.75 0.97 1.0
O O27 1 0.87 0.25 0.03 1.0
O O28 1 0.24 0.5 0.75 1.0
O O29 1 0.76 0.0 0.25 1.0
O O30 1 0.76 0.5 0.25 1.0
O O31 1 0.24 0.0 0.75 1.0
O O32 1 0.45 0.08 0.4 1.0
O O33 1 0.55 0.58 0.6 1.0
O O34 1 0.45 0.92 0.1 1.0
O O35 1 0.55 0.42 0.9 1.0
O O36 1 0.55 0.92 0.6 1.0
O O37 1 0.45 0.42 0.4 1.0
O O38 1 0.55 0.08 0.9 1.0
O O39 1 0.45 0.58 0.1 1.0
O O40 1 0.15 0.61 0.48 1.0
O O41 1 0.85 0.11 0.52 1.0
O O42 1 0.15 0.39 0.02 1.0
O O43 1 0.85 0.89 0.98 1.0
O O44 1 0.85 0.39 0.52 1.0
O O45 1 0.15 0.89 0.48 1.0
O O46 1 0.85 0.61 0.98 1.0
O O47 1 0.15 0.11 0.02 1.0
| Co Co Co Co Co Co Co Co Te Te Te Te S S S S O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 24 o o o 0 40 o o o 0 28 o o o 0 37 o o o 0 19 o o o 0 33 o o o 1 18 o o o 1 36 o o o 1 32 o + o 1 25 o o o 1 29 o + o 1 41 o + o 2 28 o o o 2 42 o o + 2 26 o o o 2 35 o o o 2 17 o o o 2 39 o o + 3 34 o - o 3 38 o o - 3 16 o o o 3 43 o - - 3 29 o o o 3 27 o o o 4 37 o o o 4 18 o o o 4 33 o o o 4 30 o o o 4 44 o o o 4 25 o o o 5 45 o - o 5 31 o o o 5 24 o o o 5 36 o - o 5 32 o o o 5 19 o o o 6 35 o o - 6 16 o o o 6 39 o o o 6 27 o o o 6 46 o o - 6 30 o o o 7 26 o o o 7 31 o + o 7 47 o + + 7 17 o o o 7 34 o o + 7 38 o + o 8 32 o o o 8 16 o o o 8 37 o o o 9 33 o o o 9 36 o o o 9 17 o o o 10 39 o o o 10 34 o o o 10 18 o o o 11 38 o o o 11 19 o o o 11 35 o o o 12 41 o o o 12 44 o o o 12 20 o o o 12 24 + o o 13 25 - o o 13 21 o o o 13 40 o o o 13 45 o o o 14 46 o o - 14 43 o o - 14 26 + o - 14 22 o o o 15 23 o o o 15 27 - o + 15 47 o o + 15 42 o o + | data_Co2TeSO8
_symmetry_space_group_name_H-M Pbcm
_cell_length_a 7.3
_cell_length_b 10.14
_cell_length_c 8.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 57
_chemical_formula_structural Co2TeSO8
_chemical_formula_sum 'Co8 Te4 S4 O32'
_cell_volume 626.16
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y+1/2, -z'
6 '-x, y+1/2, z'
7 '-x, y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 8 0.31 0.08 0.55 1.0
Te Te1 4 0.37 0.71 0.25 1.0
S S2 4 0.06 0.03 0.25 1.0
O O3 8 0.15 0.52 0.61 1.0
O O4 8 0.45 0.6 0.08 1.0
O O5 4 0.04 0.17 0.25 1.0
O O6 4 0.13 0.03 0.75 1.0
O O7 4 0.24 0.25 0.0 1.0
O O8 4 0.44 0.16 0.75 1.0
| Pbcm
O (4c) [Co]O[Co]
O (4d) O=S
O (4d) O=S
O (4d) [Co]O[Te].[Co]
S (4d) [O]S(=O)(=O)[O]
Te (4d) [O][Te][O].[O]
O (8e) [Co]O[Te].[Co]
Co (8e) [O][Co]([O])([O])([O])([O])[O]
O (8e) [S]O[Co] | Co8O32S4Te4 |
Lu Lu Lu Lu I I I I I I I I I I I I O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 5.69 11.99 14.25 99 101 90 | 5.7 12.0 14.3
99 101 90
Lu
0.88 0.93 0.17
Lu
0.71 0.57 0.83
Lu
0.12 0.07 0.83
Lu
0.29 0.43 0.17
I
0.02 0.85 0.43
I
0.59 0.65 0.57
I
0.98 0.15 0.57
I
0.41 0.35 0.43
I
0.43 0.06 0.33
I
0.09 0.44 0.67
I
0.57 0.94 0.67
I
0.91 0.56 0.33
I
0.39 0.74 0.18
I
0.21 0.76 0.82
I
0.61 0.26 0.82
I
0.79 0.24 0.18
O
0.09 0.88 0.31
O
0.78 0.62 0.69
O
0.91 0.12 0.69
O
0.22 0.38 0.31
O
0.20 0.72 0.44
O
0.76 0.78 0.56
O
0.80 0.28 0.56
O
0.24 0.22 0.44
O
0.24 0.95 0.51
O
0.73 0.55 0.49
O
0.76 0.05 0.49
O
0.27 0.45 0.51
O
0.61 0.95 0.27
O
0.34 0.55 0.73
O
0.39 0.05 0.73
O
0.66 0.45 0.27
O
0.17 0.06 0.23
O
0.94 0.44 0.77
O
0.83 0.94 0.77
O
0.06 0.56 0.23
O
0.59 0.19 0.32
O
0.27 0.31 0.68
O
0.41 0.81 0.68
O
0.73 0.69 0.32
O
0.38 0.59 0.12
O
0.26 0.91 0.88
O
0.62 0.41 0.88
O
0.74 0.09 0.12
O
0.13 0.80 0.12
O
0.01 0.70 0.88
O
0.87 0.20 0.88
O
0.99 0.30 0.12
O
0.62 0.78 0.12
O
0.50 0.72 0.88
O
0.38 0.22 0.88
O
0.50 0.28 0.12
O
0.81 0.91 0.00
O
0.80 0.59 1.00
O
0.19 0.09 1.00
O
0.20 0.41 0.00 | mb-mp-gap-000700 | Lu
Lu 1 11.1
Lu 2 6.9 1 126
Lu 1 6.9 2 54 3 0
I 4 6.1 1 63 2 52
I 2 3.9 5 26 4 37
I 2 6.1 6 76 3 53
I 4 3.9 6 42 7 31
I 8 3.5 7 62 4 67
I 2 3.9 8 46 6 107
I 6 3.5 5 62 2 -67
I 4 3.9 6 46 8 -107
I 1 3.7 4 21 12 -127
I 2 3.7 11 50 10 -57
I 3 3.7 2 21 10 127
I 4 3.7 9 50 12 57
O 5 1.9 13 33 11 110
O 6 1.9 2 24 11 92
O 7 1.9 15 33 9 -110
O 8 1.9 4 24 9 -92
O 5 1.8 17 97 6 -25
O 6 1.8 11 46 18 -98
O 7 1.8 19 97 8 25
O 8 1.8 9 46 20 98
O 5 1.8 11 26 17 -56
O 6 1.8 12 26 18 -56
O 7 1.8 9 26 19 56
O 8 1.8 10 26 20 56
O 1 2.3 13 52 17 11
O 10 1.9 2 20 18 -60
O 3 2.3 15 52 19 -11
O 12 1.9 4 20 20 60
O 9 1.8 24 89 20 -58
O 2 2.3 18 74 15 39
O 11 1.8 22 89 18 58
O 4 2.3 20 74 13 -39
O 9 1.8 16 28 8 -21
O 10 1.8 15 28 30 142
O 11 1.8 14 28 6 21
O 12 1.8 13 28 32 -142
O 13 1.8 4 29 36 -135
O 14 1.8 39 91 11 8
O 15 1.8 2 29 34 135
O 16 1.8 37 91 9 -8
O 13 1.8 17 66 41 85
O 14 1.8 42 104 30 132
O 15 1.8 19 66 43 -85
O 16 1.8 44 104 32 -132
O 13 1.8 1 28 29 166
O 14 1.8 2 28 30 166
O 15 1.8 3 28 31 -166
O 16 1.8 4 28 32 -166
O 1 2.4 49 76 29 -138
O 2 2.4 43 68 50 63
O 3 2.4 51 76 31 138
O 4 2.4 41 68 52 -63 | Lu Lu Lu Lu I I I I I I I I I I I I O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_LuI3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69
_cell_length_b 11.99
_cell_length_c 14.25
_cell_angle_alpha 99.24
_cell_angle_beta 101.52
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuI3O10
_chemical_formula_sum 'Lu4 I12 O40'
_cell_volume 940.51
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.88 0.93 0.17 1.0
Lu Lu1 1 0.71 0.57 0.83 1.0
Lu Lu2 1 0.12 0.07 0.83 1.0
Lu Lu3 1 0.29 0.43 0.17 1.0
I I4 1 0.02 0.85 0.43 1.0
I I5 1 0.59 0.65 0.57 1.0
I I6 1 0.98 0.15 0.57 1.0
I I7 1 0.41 0.35 0.43 1.0
I I8 1 0.43 0.06 0.33 1.0
I I9 1 0.09 0.44 0.67 1.0
I I10 1 0.57 0.94 0.67 1.0
I I11 1 0.91 0.56 0.33 1.0
I I12 1 0.39 0.74 0.18 1.0
I I13 1 0.21 0.76 0.82 1.0
I I14 1 0.61 0.26 0.82 1.0
I I15 1 0.79 0.24 0.18 1.0
O O16 1 0.09 0.88 0.31 1.0
O O17 1 0.78 0.62 0.69 1.0
O O18 1 0.91 0.12 0.69 1.0
O O19 1 0.22 0.38 0.31 1.0
O O20 1 0.2 0.72 0.44 1.0
O O21 1 0.76 0.78 0.56 1.0
O O22 1 0.8 0.28 0.56 1.0
O O23 1 0.24 0.22 0.44 1.0
O O24 1 0.24 0.95 0.51 1.0
O O25 1 0.73 0.55 0.49 1.0
O O26 1 0.76 0.05 0.49 1.0
O O27 1 0.27 0.45 0.51 1.0
O O28 1 0.61 0.95 0.27 1.0
O O29 1 0.34 0.55 0.73 1.0
O O30 1 0.39 0.05 0.73 1.0
O O31 1 0.66 0.45 0.27 1.0
O O32 1 0.17 0.06 0.23 1.0
O O33 1 0.94 0.44 0.77 1.0
O O34 1 0.83 0.94 0.77 1.0
O O35 1 0.06 0.56 0.23 1.0
O O36 1 0.59 0.19 0.32 1.0
O O37 1 0.27 0.31 0.68 1.0
O O38 1 0.41 0.81 0.68 1.0
O O39 1 0.73 0.69 0.32 1.0
O O40 1 0.38 0.59 0.12 1.0
O O41 1 0.26 0.91 0.88 1.0
O O42 1 0.62 0.41 0.88 1.0
O O43 1 0.74 0.09 0.12 1.0
O O44 1 0.13 0.8 0.12 1.0
O O45 1 0.01 0.7 0.88 1.0
O O46 1 0.87 0.2 0.88 1.0
O O47 1 0.99 0.3 0.12 1.0
O O48 1 0.62 0.78 0.12 1.0
O O49 1 0.5 0.72 0.88 1.0
O O50 1 0.38 0.22 0.88 1.0
O O51 1 0.5 0.28 0.12 1.0
O O52 1 0.81 0.91 0.0 1.0
O O53 1 0.8 0.59 1.0 1.0
O O54 1 0.19 0.09 1.0 1.0
O O55 1 0.2 0.41 0.0 1.0
| Lu Lu Lu Lu I I I I I I I I I I I I O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 52 o o o 0 48 o o o 0 43 o + o 0 28 o o o 0 44 + o o 0 16 + o o 0 32 + + o 1 29 o o o 1 42 o o o 1 49 o o o 1 33 o o o 1 17 o o o 1 45 + o o 1 53 o o o 2 34 - - o 2 18 - o o 2 46 - o o 2 30 o o o 2 41 o - o 2 54 o o o 2 50 o o o 3 55 o o o 3 47 - o o 3 19 o o o 3 35 o o o 3 51 o o o 3 40 o o o 3 31 o o o 4 20 o o o 4 16 o o o 4 24 o o o 5 25 o o o 5 17 o o o 5 21 o o o 6 26 o o o 6 18 o o o 6 22 o o o 7 23 o o o 7 19 o o o 7 27 o o o 8 32 o o o 8 28 o - o 8 36 o o o 9 33 - o o 9 37 o o o 9 29 o o o 10 38 o o o 10 30 o + o 10 34 o o o 11 31 o o o 11 39 o o o 11 35 + o o 12 40 o o o 12 44 o o o 12 48 o o o 13 45 o o o 13 49 o o o 13 41 o o o 14 50 o o o 14 46 o o o 14 42 o o o 15 43 o o o 15 51 o o o 15 47 o o o 40 55 o o o 41 54 o + o 42 53 o o o 43 52 o - o 44 52 - o o 45 53 - o o 46 54 + o o 47 55 + o o 48 52 o o o 48 53 o o - 49 52 o o + 49 53 o o o 50 54 o o o 50 55 o o + 51 54 o o - 51 55 o o o | data_LuI3O10
_symmetry_space_group_name_H-M C2/c
_cell_length_a 27.93
_cell_length_b 5.69
_cell_length_c 11.99
_cell_angle_alpha 90.0
_cell_angle_beta 99.43
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural LuI3O10
_chemical_formula_sum 'Lu8 I24 O80'
_cell_volume 1881.01
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 8 0.09 0.21 0.93 1.0
I I1 8 0.09 0.3 0.24 1.0
I I2 8 0.17 0.26 0.56 1.0
I I3 8 0.21 0.19 0.85 1.0
O O4 8 0.0 0.2 0.91 1.0
O O5 8 0.06 0.07 0.3 1.0
O O6 8 0.06 0.32 0.09 1.0
O O7 8 0.06 0.44 0.78 1.0
O O8 8 0.12 0.06 0.56 1.0
O O9 8 0.14 0.47 0.45 1.0
O O10 8 0.16 0.06 0.88 1.0
O O11 8 0.16 0.43 0.69 1.0
O O12 8 0.22 0.02 0.72 1.0
O O13 8 0.24 0.48 0.05 1.0
| C2/c
O (4f) IO[Lu]
O (4f) IO[Lu]
O (4f) IO[Lu]
O (4f) IO[Lu]
O (4f) IO[Lu]
O (4f) IO[Lu]
O (4f) [O]I
O (4f) [O]I
O (4f) [O]I
I (4f) [O]I.[O].[O]
I (4f) [O]I.[O].[O]
I (4f) [O]I.[O].[O]
Lu (4f) [O][Lu]([O])([O])([O])([O])[O].[O]
O (4f) [O][Lu]([O])([O])[O].[O].[O].[O].[O] | I12Lu4O40 |
U U U U U U U U H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C S S S S S S S S S S S S S S S S O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 10.34 13.36 15.87 112 90 90 | 10.3 13.4 15.9
112 90 90
U
0.28 0.92 0.20
U
0.78 0.08 0.30
U
0.72 0.08 0.80
U
0.22 0.92 0.70
U
0.95 0.57 0.28
U
0.45 0.43 0.22
U
0.05 0.43 0.72
U
0.55 0.57 0.78
H
0.11 0.32 0.34
H
0.61 0.68 0.16
H
0.89 0.68 0.66
H
0.39 0.32 0.84
H
0.13 0.35 0.46
H
0.63 0.65 0.04
H
0.87 0.65 0.54
H
0.37 0.35 0.96
H
0.26 0.30 0.38
H
0.76 0.70 0.12
H
0.74 0.70 0.62
H
0.24 0.30 0.88
H
0.12 0.18 0.15
H
0.62 0.82 0.35
H
0.88 0.82 0.85
H
0.38 0.18 0.65
H
0.98 0.19 0.09
H
0.48 0.81 0.41
H
0.02 0.81 0.91
H
0.52 0.19 0.59
H
0.13 0.15 0.03
H
0.63 0.85 0.47
H
0.87 0.85 0.97
H
0.37 0.15 0.53
H
0.30 0.61 0.01
H
0.80 0.39 0.49
H
0.70 0.39 0.99
H
0.20 0.61 0.51
H
0.18 0.51 0.01
H
0.68 0.49 0.49
H
0.82 0.49 0.99
H
0.32 0.51 0.51
H
0.13 0.65 0.03
H
0.63 0.35 0.47
H
0.87 0.35 0.97
H
0.37 0.65 0.53
H
0.12 0.96 0.45
H
0.62 0.04 0.05
H
0.88 0.04 0.55
H
0.38 0.96 0.95
H
0.03 0.85 0.46
H
0.53 0.15 0.04
H
0.97 0.15 0.54
H
0.47 0.85 0.96
H
0.17 0.82 0.39
H
0.67 0.18 0.11
H
0.83 0.18 0.61
H
0.33 0.82 0.89
C
0.16 0.30 0.39
C
0.66 0.70 0.11
C
0.84 0.70 0.61
C
0.34 0.30 0.89
C
0.09 0.20 0.10
C
0.59 0.80 0.40
C
0.91 0.80 0.90
C
0.41 0.20 0.60
C
0.21 0.60 0.04
C
0.71 0.40 0.46
C
0.79 0.40 0.96
C
0.29 0.60 0.54
C
0.09 0.88 0.42
C
0.59 0.12 0.08
C
0.91 0.12 0.58
C
0.41 0.88 0.92
S
0.12 0.16 0.37
S
0.62 0.84 0.13
S
0.88 0.84 0.63
S
0.38 0.16 0.87
S
0.12 0.33 0.12
S
0.62 0.67 0.38
S
0.88 0.67 0.88
S
0.38 0.33 0.62
S
0.24 0.62 0.15
S
0.74 0.38 0.35
S
0.76 0.38 0.85
S
0.26 0.62 0.65
S
0.99 0.86 0.32
S
0.49 0.14 0.18
S
0.01 0.14 0.68
S
0.51 0.86 0.82
O
0.20 0.88 0.09
O
0.70 0.12 0.41
O
0.80 0.12 0.91
O
0.30 0.88 0.59
O
0.36 0.96 0.31
O
0.86 0.04 0.19
O
0.64 0.04 0.69
O
0.14 0.96 0.81
O
0.84 0.53 0.18
O
0.34 0.47 0.32
O
0.16 0.47 0.82
O
0.66 0.53 0.68
O
0.05 0.61 0.38
O
0.55 0.39 0.12
O
0.95 0.39 0.62
O
0.45 0.61 0.88
O
0.17 0.13 0.44
O
0.67 0.87 0.06
O
0.83 0.87 0.56
O
0.33 0.13 0.94
O
0.97 0.16 0.37
O
0.47 0.84 0.13
O
0.03 0.84 0.63
O
0.53 0.16 0.87
O
0.16 0.09 0.27
O
0.66 0.91 0.23
O
0.84 0.91 0.73
O
0.34 0.09 0.77
O
0.07 0.36 0.04
O
0.57 0.64 0.46
O
0.93 0.64 0.96
O
0.43 0.36 0.54
O
0.26 0.35 0.13
O
0.76 0.65 0.37
O
0.74 0.65 0.87
O
0.24 0.35 0.63
O
0.06 0.40 0.21
O
0.56 0.60 0.29
O
0.94 0.60 0.79
O
0.44 0.40 0.71
O
0.13 0.60 0.19
O
0.63 0.40 0.31
O
0.87 0.40 0.81
O
0.37 0.60 0.69
O
0.28 0.74 0.20
O
0.78 0.26 0.30
O
0.72 0.26 0.80
O
0.22 0.74 0.70
O
0.36 0.56 0.16
O
0.86 0.44 0.34
O
0.64 0.44 0.84
O
0.14 0.56 0.66
O
0.94 0.75 0.28
O
0.44 0.25 0.22
O
0.06 0.25 0.72
O
0.56 0.75 0.78
O
0.07 0.88 0.25
O
0.57 0.12 0.25
O
0.93 0.12 0.75
O
0.43 0.88 0.75
O
0.89 0.94 0.35
O
0.39 0.06 0.15
O
0.11 0.06 0.65
O
0.61 0.94 0.85 | mb-mp-gap-000710 | U
U 1 13.1
U 2 8.0 1 115
U 1 8.0 2 65 3 0
U 2 6.9 1 38 4 -100
U 5 5.4 2 61 1 -5
U 4 6.9 3 38 6 91
U 7 5.4 4 61 3 5
H 6 4.5 7 33 2 101
H 6 4.1 5 54 1 20
H 8 4.5 5 33 4 -101
H 8 4.1 7 54 3 -20
H 9 1.8 7 14 6 51
H 10 1.8 1 93 6 119
H 11 1.8 5 14 8 -51
H 12 1.8 3 93 8 -119
H 13 1.8 9 60 6 -40
H 14 1.8 10 60 5 -40
H 15 1.8 11 60 8 40
H 16 1.8 12 60 7 40
H 9 2.8 17 100 13 -153
H 10 2.8 18 100 14 -153
H 11 2.8 19 100 15 153
H 12 2.8 20 100 16 153
H 2 4.6 5 44 6 103
H 22 1.8 10 110 1 65
H 4 4.6 7 44 8 -103
H 24 1.8 12 110 3 -65
H 21 1.8 9 151 6 -54
H 22 1.8 26 60 19 -31
H 23 1.8 11 151 8 54
H 24 1.8 28 60 17 31
H 14 3.5 10 90 1 -50
H 15 3.4 11 91 19 -93
H 16 3.5 12 90 3 50
H 13 3.4 9 91 17 93
H 33 1.8 6 70 14 160
H 34 1.8 15 56 19 48
H 35 1.8 8 70 16 -160
H 36 1.8 13 56 17 -48
H 37 1.8 33 60 1 37
H 38 1.8 34 60 28 -34
H 39 1.8 35 60 3 -37
H 40 1.8 36 60 26 34
H 1 4.1 26 56 4 -5
H 2 4.1 25 56 6 61
H 3 4.1 28 56 2 5
H 4 4.1 27 56 8 -61
H 45 1.8 36 42 4 -101
H 46 1.8 6 37 29 49
H 47 1.8 34 42 2 101
H 48 1.8 8 37 31 -49
H 45 1.8 49 60 26 31
H 46 1.8 50 60 25 31
H 47 1.8 51 60 28 -31
H 48 1.8 52 60 27 -31
C 9 1.1 17 34 13 -33
C 10 1.1 18 34 14 -33
C 11 1.1 19 34 15 33
C 12 1.1 20 34 16 33
C 21 1.1 29 35 9 43
C 22 1.1 26 35 30 33
C 23 1.1 31 35 11 -43
C 24 1.1 28 35 32 -33
C 37 1.1 41 35 33 33
C 38 1.1 42 35 34 33
C 39 1.1 43 35 35 -33
C 40 1.1 44 35 36 -33
C 49 1.1 53 35 45 33
C 50 1.1 54 35 46 33
C 51 1.1 55 35 47 -33
C 52 1.1 56 35 48 -33
S 57 1.8 13 107 17 117
S 58 1.8 14 107 18 117
S 59 1.8 15 107 19 -117
S 60 1.8 16 107 20 -117
S 61 1.8 29 107 21 120
S 62 1.8 30 107 26 -117
S 63 1.8 31 107 23 -120
S 64 1.8 32 107 28 117
S 65 1.8 41 108 33 118
S 66 1.8 42 108 34 118
S 67 1.8 43 108 35 -118
S 68 1.8 44 108 36 -118
S 5 3.8 22 54 18 78
S 70 1.8 54 107 50 -118
S 7 3.8 24 54 20 -78
S 72 1.8 56 107 52 118
O 1 1.8 41 46 33 102
O 2 1.8 42 46 55 39
O 3 1.8 43 46 35 -102
O 4 1.8 44 46 53 -39
O 1 1.8 26 32 45 70
O 2 1.8 25 32 46 70
O 3 1.8 28 32 47 -70
O 4 1.8 27 32 48 -70
O 5 1.8 18 42 10 68
O 6 1.8 40 20 17 86
O 7 1.8 20 42 12 -68
O 8 1.8 38 20 19 -86
O 36 2.6 53 50 49 75
O 6 1.8 54 47 50 -76
O 34 2.6 55 50 51 -75
O 8 1.8 56 47 52 76
O 73 1.4 32 22 57 -144
O 74 1.4 58 109 14 -54
O 75 1.4 30 22 59 144
O 76 1.4 60 109 16 54
O 2 2.4 51 40 94 -36
O 74 1.5 1 20 106 -78
O 4 2.4 49 40 96 36
O 76 1.5 3 20 108 78
O 73 1.5 105 114 21 25
O 74 1.5 110 110 106 128
O 75 1.5 107 114 23 -25
O 76 1.5 112 110 108 -128
O 77 1.4 37 39 61 -43
O 78 1.4 44 27 38 -21
O 79 1.4 39 39 63 43
O 80 1.4 42 27 40 21
O 77 1.5 6 19 117 71
O 78 1.5 5 19 118 71
O 79 1.5 8 19 119 -71
O 80 1.5 7 19 120 -71
O 77 1.5 121 109 117 -128
O 78 1.5 6 25 122 87
O 79 1.5 123 109 119 128
O 80 1.5 8 25 124 -87
O 81 1.5 65 108 37 -57
O 82 1.5 6 4 66 -10
O 83 1.5 67 108 39 57
O 84 1.5 8 4 68 10
O 81 1.5 1 18 129 -90
O 82 1.5 2 18 130 -90
O 83 1.5 3 18 131 90
O 84 1.5 4 18 132 90
O 81 1.5 133 110 6 -22
O 82 1.5 134 110 5 -22
O 83 1.5 135 110 8 22
O 84 1.5 136 110 7 22
O 85 1.5 5 20 122 -72
O 86 1.5 6 20 70 -166
O 87 1.5 7 20 124 72
O 88 1.5 8 20 72 166
O 1 2.4 69 35 133 92
O 86 1.5 2 16 142 -69
O 3 2.4 71 35 135 -92
O 88 1.5 4 16 144 69
O 85 1.5 141 111 114 29
O 86 1.5 142 111 146 124
O 87 1.5 143 111 116 -29
O 88 1.5 144 111 148 -124 | U U U U U U U U H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C S S S S S S S S S S S S S S S S O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_UH6C2(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34
_cell_length_b 13.36
_cell_length_c 15.87
_cell_angle_alpha 112.39
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural UH6C2(SO4)2
_chemical_formula_sum 'U8 H48 C16 S16 O64'
_cell_volume 2027.14
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.28 0.92 0.2 1.0
U U1 1 0.78 0.08 0.3 1.0
U U2 1 0.72 0.08 0.8 1.0
U U3 1 0.22 0.92 0.7 1.0
U U4 1 0.95 0.57 0.28 1.0
U U5 1 0.45 0.43 0.22 1.0
U U6 1 0.05 0.43 0.72 1.0
U U7 1 0.55 0.57 0.78 1.0
H H8 1 0.11 0.32 0.34 1.0
H H9 1 0.61 0.68 0.16 1.0
H H10 1 0.89 0.68 0.66 1.0
H H11 1 0.39 0.32 0.84 1.0
H H12 1 0.13 0.35 0.46 1.0
H H13 1 0.63 0.65 0.04 1.0
H H14 1 0.87 0.65 0.54 1.0
H H15 1 0.37 0.35 0.96 1.0
H H16 1 0.26 0.3 0.38 1.0
H H17 1 0.76 0.7 0.12 1.0
H H18 1 0.74 0.7 0.62 1.0
H H19 1 0.24 0.3 0.88 1.0
H H20 1 0.12 0.18 0.15 1.0
H H21 1 0.62 0.82 0.35 1.0
H H22 1 0.88 0.82 0.85 1.0
H H23 1 0.38 0.18 0.65 1.0
H H24 1 0.98 0.19 0.09 1.0
H H25 1 0.48 0.81 0.41 1.0
H H26 1 0.02 0.81 0.91 1.0
H H27 1 0.52 0.19 0.59 1.0
H H28 1 0.13 0.15 0.03 1.0
H H29 1 0.63 0.85 0.47 1.0
H H30 1 0.87 0.85 0.97 1.0
H H31 1 0.37 0.15 0.53 1.0
H H32 1 0.3 0.61 0.01 1.0
H H33 1 0.8 0.39 0.49 1.0
H H34 1 0.7 0.39 0.99 1.0
H H35 1 0.2 0.61 0.51 1.0
H H36 1 0.18 0.51 0.01 1.0
H H37 1 0.68 0.49 0.49 1.0
H H38 1 0.82 0.49 0.99 1.0
H H39 1 0.32 0.51 0.51 1.0
H H40 1 0.13 0.65 0.03 1.0
H H41 1 0.63 0.35 0.47 1.0
H H42 1 0.87 0.35 0.97 1.0
H H43 1 0.37 0.65 0.53 1.0
H H44 1 0.12 0.96 0.45 1.0
H H45 1 0.62 0.04 0.05 1.0
H H46 1 0.88 0.04 0.55 1.0
H H47 1 0.38 0.96 0.95 1.0
H H48 1 0.03 0.85 0.46 1.0
H H49 1 0.53 0.15 0.04 1.0
H H50 1 0.97 0.15 0.54 1.0
H H51 1 0.47 0.85 0.96 1.0
H H52 1 0.17 0.82 0.39 1.0
H H53 1 0.67 0.18 0.11 1.0
H H54 1 0.83 0.18 0.61 1.0
H H55 1 0.33 0.82 0.89 1.0
C C56 1 0.16 0.3 0.39 1.0
C C57 1 0.66 0.7 0.11 1.0
C C58 1 0.84 0.7 0.61 1.0
C C59 1 0.34 0.3 0.89 1.0
C C60 1 0.09 0.2 0.1 1.0
C C61 1 0.59 0.8 0.4 1.0
C C62 1 0.91 0.8 0.9 1.0
C C63 1 0.41 0.2 0.6 1.0
C C64 1 0.21 0.6 0.04 1.0
C C65 1 0.71 0.4 0.46 1.0
C C66 1 0.79 0.4 0.96 1.0
C C67 1 0.29 0.6 0.54 1.0
C C68 1 0.09 0.88 0.42 1.0
C C69 1 0.59 0.12 0.08 1.0
C C70 1 0.91 0.12 0.58 1.0
C C71 1 0.41 0.88 0.92 1.0
S S72 1 0.12 0.16 0.37 1.0
S S73 1 0.62 0.84 0.13 1.0
S S74 1 0.88 0.84 0.63 1.0
S S75 1 0.38 0.16 0.87 1.0
S S76 1 0.12 0.33 0.12 1.0
S S77 1 0.62 0.67 0.38 1.0
S S78 1 0.88 0.67 0.88 1.0
S S79 1 0.38 0.33 0.62 1.0
S S80 1 0.24 0.62 0.15 1.0
S S81 1 0.74 0.38 0.35 1.0
S S82 1 0.76 0.38 0.85 1.0
S S83 1 0.26 0.62 0.65 1.0
S S84 1 0.99 0.86 0.32 1.0
S S85 1 0.49 0.14 0.18 1.0
S S86 1 0.01 0.14 0.68 1.0
S S87 1 0.51 0.86 0.82 1.0
O O88 1 0.2 0.88 0.09 1.0
O O89 1 0.7 0.12 0.41 1.0
O O90 1 0.8 0.12 0.91 1.0
O O91 1 0.3 0.88 0.59 1.0
O O92 1 0.36 0.96 0.31 1.0
O O93 1 0.86 0.04 0.19 1.0
O O94 1 0.64 0.04 0.69 1.0
O O95 1 0.14 0.96 0.81 1.0
O O96 1 0.84 0.53 0.18 1.0
O O97 1 0.34 0.47 0.32 1.0
O O98 1 0.16 0.47 0.82 1.0
O O99 1 0.66 0.53 0.68 1.0
O O100 1 0.05 0.61 0.38 1.0
O O101 1 0.55 0.39 0.12 1.0
O O102 1 0.95 0.39 0.62 1.0
O O103 1 0.45 0.61 0.88 1.0
O O104 1 0.17 0.13 0.44 1.0
O O105 1 0.67 0.87 0.06 1.0
O O106 1 0.83 0.87 0.56 1.0
O O107 1 0.33 0.13 0.94 1.0
O O108 1 0.97 0.16 0.37 1.0
O O109 1 0.47 0.84 0.13 1.0
O O110 1 0.03 0.84 0.63 1.0
O O111 1 0.53 0.16 0.87 1.0
O O112 1 0.16 0.09 0.27 1.0
O O113 1 0.66 0.91 0.23 1.0
O O114 1 0.84 0.91 0.73 1.0
O O115 1 0.34 0.09 0.77 1.0
O O116 1 0.07 0.36 0.04 1.0
O O117 1 0.57 0.64 0.46 1.0
O O118 1 0.93 0.64 0.96 1.0
O O119 1 0.43 0.36 0.54 1.0
O O120 1 0.26 0.35 0.13 1.0
O O121 1 0.76 0.65 0.37 1.0
O O122 1 0.74 0.65 0.87 1.0
O O123 1 0.24 0.35 0.63 1.0
O O124 1 0.06 0.4 0.21 1.0
O O125 1 0.56 0.6 0.29 1.0
O O126 1 0.94 0.6 0.79 1.0
O O127 1 0.44 0.4 0.71 1.0
O O128 1 0.13 0.6 0.19 1.0
O O129 1 0.63 0.4 0.31 1.0
O O130 1 0.87 0.4 0.81 1.0
O O131 1 0.37 0.6 0.69 1.0
O O132 1 0.28 0.74 0.2 1.0
O O133 1 0.78 0.26 0.3 1.0
O O134 1 0.72 0.26 0.8 1.0
O O135 1 0.22 0.74 0.7 1.0
O O136 1 0.36 0.56 0.16 1.0
O O137 1 0.86 0.44 0.34 1.0
O O138 1 0.64 0.44 0.84 1.0
O O139 1 0.14 0.56 0.66 1.0
O O140 1 0.94 0.75 0.28 1.0
O O141 1 0.44 0.25 0.22 1.0
O O142 1 0.06 0.25 0.72 1.0
O O143 1 0.56 0.75 0.78 1.0
O O144 1 0.07 0.88 0.25 1.0
O O145 1 0.57 0.12 0.25 1.0
O O146 1 0.93 0.12 0.75 1.0
O O147 1 0.43 0.88 0.75 1.0
O O148 1 0.89 0.94 0.35 1.0
O O149 1 0.39 0.06 0.15 1.0
O O150 1 0.11 0.06 0.65 1.0
O O151 1 0.61 0.94 0.85 1.0
| U U U U U U U U H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C S S S S S S S S S S S S S S S S O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 88 o o o 0 92 o o o 1 89 o o o 1 93 o o o 2 94 o o o 2 90 o o o 3 95 o o o 3 91 o o o 4 96 o o o 4 100 + o o 5 97 o o o 5 101 o o o 6 102 - o o 6 98 o o o 7 103 o o o 7 99 o o o 8 56 o o o 9 57 o o o 10 58 o o o 11 59 o o o 12 56 o o o 13 57 o o o 14 58 o o o 15 59 o o o 16 56 o o o 17 57 o o o 18 58 o o o 19 59 o o o 20 60 o o o 21 61 o o o 22 62 o o o 23 63 o o o 24 60 + o o 25 61 o o o 26 62 - o o 27 63 o o o 28 60 o o o 29 61 o o o 30 62 o o o 31 63 o o o 32 64 o o o 33 65 o o o 34 66 o o o 35 67 o o o 36 64 o o o 37 65 o o o 38 66 o o o 39 67 o o o 40 64 o o o 41 65 o o o 42 66 o o o 43 67 o o o 44 68 o o o 45 69 o o o 46 70 o o o 47 71 o o o 48 68 o o o 49 69 o o o 50 70 o o o 51 71 o o o 52 68 o o o 53 69 o o o 54 70 o o o 55 71 o o o 72 108 - o o 72 112 o o o 72 104 o o o 73 109 o o o 73 105 o o o 73 113 o o o 74 106 o o o 74 114 o o o 74 110 + o o 75 115 o o o 75 107 o o o 75 111 o o o 76 116 o o o 76 124 o o o 76 120 o o o 77 125 o o o 77 117 o o o 77 121 o o o 78 122 o o o 78 126 o o o 78 118 o o o 79 123 o o o 79 119 o o o 79 127 o o o 80 128 o o o 80 136 o o o 80 132 o o o 81 129 o o o 81 133 o o o 81 137 o o o 82 134 o o o 82 138 o o o 82 130 o o o 83 139 o o o 83 135 o o o 83 131 o o o 84 140 o o o 84 148 o o o 84 144 + o o 85 149 o o o 85 141 o o o 85 145 o o o 86 146 - o o 86 150 o o o 86 142 o o o 87 147 o o o 87 143 o o o 87 151 o o o | data_UH6C2(SO4)2
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 13.36
_cell_length_b 10.34
_cell_length_c 15.87
_cell_angle_alpha 90.0
_cell_angle_beta 112.39
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural UH6C2(SO4)2
_chemical_formula_sum 'U8 H48 C16 S16 O64'
_cell_volume 2027.14
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 4 0.08 0.22 0.3 1.0
U U1 4 0.43 0.55 0.22 1.0
H H2 4 0.04 0.12 0.55 1.0
H H3 4 0.15 0.03 0.54 1.0
H H4 4 0.15 0.63 0.53 1.0
H H5 4 0.18 0.62 0.65 1.0
H H6 4 0.18 0.17 0.61 1.0
H H7 4 0.19 0.02 0.09 1.0
H H8 4 0.3 0.74 0.38 1.0
H H9 4 0.32 0.61 0.84 1.0
H H10 4 0.35 0.63 0.96 1.0
H H11 4 0.35 0.13 0.97 1.0
H H12 4 0.39 0.2 0.49 1.0
H H13 4 0.49 0.18 0.99 1.0
C C14 4 0.12 0.09 0.58 1.0
C C15 4 0.2 0.59 0.6 1.0
C C16 4 0.3 0.66 0.89 1.0
C C17 4 0.4 0.21 0.96 1.0
S S18 4 0.14 0.51 0.18 1.0
S S19 4 0.16 0.62 0.87 1.0
S S20 4 0.33 0.62 0.62 1.0
S S21 4 0.38 0.24 0.85 1.0
O O22 4 0.04 0.14 0.19 1.0
O O23 4 0.06 0.61 0.15 1.0
O O24 4 0.09 0.66 0.77 1.0
O O25 4 0.12 0.07 0.75 1.0
O O26 4 0.12 0.2 0.91 1.0
O O27 4 0.13 0.67 0.94 1.0
O O28 4 0.16 0.03 0.37 1.0
O O29 4 0.25 0.56 0.22 1.0
O O30 4 0.26 0.22 0.3 1.0
O O31 4 0.35 0.74 0.13 1.0
O O32 4 0.36 0.57 0.54 1.0
O O33 4 0.39 0.05 0.62 1.0
O O34 4 0.4 0.56 0.71 1.0
O O35 4 0.4 0.13 0.81 1.0
O O36 4 0.44 0.14 0.34 1.0
O O37 4 0.47 0.66 0.32 1.0
| P2_1/c
O (4e) O=S
O (4e) O=S
O (4e) O=S
O (4e) O=S
O (4e) O=S
O (4e) O=S
O (4e) O=S
O (4e) O=S
O (4e) O=S
O (4e) O=S
O (4e) O=S
O (4e) O=S
O (4e) O=[U]
O (4e) O=[U]
O (4e) O=[U]
O (4e) O=[U]
C (4e) [CH3]
C (4e) [CH3]
C (4e) [CH3]
C (4e) [CH3]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
S (4e) [C]S([O])([O])[O]
S (4e) [C]S([O])([O])[O]
S (4e) [C]S([O])([O])[O]
S (4e) [C]S([O])([O])[O]
U (4e) [O][U]([O])([O])([O])([O])[O].[O]
U (4e) [O][U]([O])([O])([O])([O])[O].[O] | C16H48O64S16U8 |
K K K K K K Ga Ga Te Te Te Te O O O O O O O O O O O O O O O O O O O O O O 7.4 7.5 11.48 85 77 59 | 7.4 7.5 11.5
85 77 59
K
0.44 0.13 0.83
K
0.56 0.87 0.17
K
0.92 0.58 0.83
K
0.08 0.42 0.17
K
0.42 0.42 0.38
K
0.58 0.58 0.62
Ga
0.01 0.05 0.75
Ga
0.99 0.95 0.25
Te
0.87 0.89 0.54
Te
0.13 0.11 0.46
Te
0.78 0.21 0.03
Te
0.22 0.79 0.97
O
0.82 0.17 0.50
O
0.18 0.83 0.50
O
0.57 0.98 0.58
O
0.43 0.02 0.42
O
0.09 0.18 0.63
O
0.91 0.82 0.37
O
0.85 0.94 0.71
O
0.15 0.06 0.29
O
0.96 0.60 0.58
O
0.04 0.40 0.42
O
0.10 0.09 0.02
O
0.90 0.91 0.98
O
0.25 0.85 0.80
O
0.75 0.15 0.20
O
0.49 0.26 0.04
O
0.51 0.74 0.96
O
0.81 0.27 0.86
O
0.19 0.73 0.14
O
0.72 0.48 0.07
O
0.28 0.52 0.93
O
0.68 0.62 0.37
O
0.32 0.38 0.63 | mb-mp-gap-000711 | K
K 1 9.3
K 1 6.1 2 63
K 2 6.1 1 63 3 180
K 4 3.9 2 48 1 -8
K 5 3.7 3 10 1 98
Ga 1 3.9 5 78 4 -3
Ga 2 3.9 6 78 3 3
Te 8 3.3 6 35 3 -23
Te 7 3.3 5 35 4 23
Te 5 4.3 4 67 2 -60
Te 6 4.3 3 67 1 60
O 6 2.9 5 55 1 69
O 5 2.9 6 55 2 -69
O 9 1.9 6 50 14 38
O 10 1.9 5 50 13 -38
O 7 1.9 10 30 16 68
O 8 1.9 9 30 15 -68
O 9 2.0 15 86 3 -42
O 10 2.0 16 86 4 42
O 9 1.9 19 85 18 35
O 10 1.9 20 85 17 -35
O 4 3.0 20 68 22 -166
O 3 3.0 19 68 21 166
O 12 2.0 6 33 15 47
O 11 2.0 5 33 16 -47
O 11 1.9 26 86 4 -12
O 12 1.9 25 86 3 12
O 3 2.8 28 71 1 -16
O 4 2.8 27 71 2 16
O 11 1.9 2 8 26 -131
O 12 1.9 1 8 25 131
O 18 2.7 6 42 2 -24
O 17 2.7 5 42 1 24 | K K K K K K Ga Ga Te Te Te Te O O O O O O O O O O O O O O O O O O O O O O | data_K3GaTe2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.4
_cell_length_b 7.5
_cell_length_c 11.48
_cell_angle_alpha 85.78
_cell_angle_beta 77.35
_cell_angle_gamma 59.13
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3GaTe2O11
_chemical_formula_sum 'K6 Ga2 Te4 O22'
_cell_volume 532.67
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.44 0.13 0.83 1.0
K K1 1 0.56 0.87 0.17 1.0
K K2 1 0.92 0.58 0.83 1.0
K K3 1 0.08 0.42 0.17 1.0
K K4 1 0.42 0.42 0.38 1.0
K K5 1 0.58 0.58 0.62 1.0
Ga Ga6 1 0.01 0.05 0.75 1.0
Ga Ga7 1 0.99 0.95 0.25 1.0
Te Te8 1 0.87 0.89 0.54 1.0
Te Te9 1 0.13 0.11 0.46 1.0
Te Te10 1 0.78 0.21 0.03 1.0
Te Te11 1 0.22 0.79 0.97 1.0
O O12 1 0.82 0.17 0.5 1.0
O O13 1 0.18 0.83 0.5 1.0
O O14 1 0.57 0.98 0.58 1.0
O O15 1 0.43 0.02 0.42 1.0
O O16 1 0.09 0.18 0.63 1.0
O O17 1 0.91 0.82 0.37 1.0
O O18 1 0.85 0.94 0.71 1.0
O O19 1 0.15 0.06 0.29 1.0
O O20 1 0.96 0.6 0.58 1.0
O O21 1 0.04 0.4 0.42 1.0
O O22 1 0.1 0.09 0.02 1.0
O O23 1 0.9 0.91 0.98 1.0
O O24 1 0.25 0.85 0.8 1.0
O O25 1 0.75 0.15 0.2 1.0
O O26 1 0.49 0.26 0.04 1.0
O O27 1 0.51 0.74 0.96 1.0
O O28 1 0.81 0.27 0.86 1.0
O O29 1 0.19 0.73 0.14 1.0
O O30 1 0.72 0.48 0.07 1.0
O O31 1 0.28 0.52 0.93 1.0
O O32 1 0.68 0.62 0.37 1.0
O O33 1 0.32 0.38 0.63 1.0
| K K K K K K Ga Ga Te Te Te Te O O O O O O O O O O O O O O O O O O O O O O 0 24 o - o 0 22 o o + 0 27 o - o 0 18 o - o 0 14 o - o 0 33 o o o 0 26 o o + 0 31 o o o 1 30 o o o 1 27 o o - 1 32 o o o 1 19 o + o 1 15 o + o 1 26 o + o 1 23 o o - 1 25 o + o 2 28 o o o 2 30 o o + 2 27 o o o 2 33 + o o 2 31 + o o 2 20 o o o 2 18 o o o 2 23 o o o 3 22 o o o 3 21 o o o 3 19 o o o 3 30 - o o 3 32 - o o 3 26 o o o 3 31 o o - 3 29 o o o 4 21 o o o 4 33 o o o 4 15 o o o 4 17 - o o 4 13 o o o 4 20 - o o 4 25 o o o 4 12 o o o 4 32 o o o 5 33 o o o 5 13 o o o 5 24 o o o 5 21 + o o 5 12 o o o 5 16 + o o 5 32 o o o 5 14 o o o 5 20 o o o 6 18 - - o 6 28 - o o 6 24 o - o 6 16 o o o 7 17 o o o 7 25 o + o 7 29 + o o 7 19 + + o 8 20 o o o 8 14 o o o 8 17 o o o 8 13 + o o 8 12 o + o 8 18 o o o 9 19 o o o 9 13 o - o 9 12 - o o 9 16 o o o 9 15 o o o 9 21 o o o 10 23 o - - 10 25 o o o 10 26 o o o 10 22 + o o 10 28 o o - 10 30 o o o 11 31 o o o 11 29 o o + 11 23 - o o 11 27 o o o 11 24 o o o 11 22 o + + 14 15 o + o 14 33 o + o 15 32 o - o 16 33 o o o 17 32 o o o 20 21 + o o 20 33 + o o 21 32 - o o 26 31 o o - 27 30 o o + | data_K3GaTe2O11
_symmetry_space_group_name_H-M P-1
_cell_length_a 7.35
_cell_length_b 7.4
_cell_length_c 11.48
_cell_angle_alpha 77.35
_cell_angle_beta 81.65
_cell_angle_gamma 61.13
_symmetry_Int_Tables_number 2
_chemical_formula_structural K3GaTe2O11
_chemical_formula_sum 'K6 Ga2 Te4 O22'
_cell_volume 532.67
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 2 0.13 0.43 0.17 1.0
K K1 2 0.42 0.17 0.62 1.0
K K2 2 0.42 0.5 0.83 1.0
Ga Ga3 2 0.05 0.95 0.25 1.0
Te Te4 2 0.11 0.76 0.54 1.0
Te Te5 2 0.21 0.01 0.97 1.0
O O6 2 0.02 0.55 0.58 1.0
O O7 2 0.06 0.79 0.71 1.0
O O8 2 0.09 0.81 0.98 1.0
O O9 2 0.15 0.1 0.8 1.0
O O10 2 0.17 0.01 0.5 1.0
O O11 2 0.18 0.73 0.37 1.0
O O12 2 0.26 0.25 0.96 1.0
O O13 2 0.27 0.92 0.14 1.0
O O14 2 0.38 0.3 0.37 1.0
O O15 2 0.4 0.56 0.58 1.0
O O16 2 0.48 0.79 0.93 1.0
| P-1
O (2i) [Ga]O[Te]
O (2i) [Ga]O[Te]
O (2i) [Ga]O[Te]
O (2i) [Ga]O[Te]
O (2i) [K]O[K].[O][K].[O][K].[O].[O].[O]
Ga (2i) [O][Ga]([O])[O].[O]
K (2i) [O][K].[O].[O].[O].[O].[O].[O].[O]
K (2i) [O][K].[O].[O].[O].[O].[O].[O].[O]
K (2i) [O][K].[O].[O].[O].[O].[O].[O].[O]
O (2i) [O][Te].[O]
O (2i) [O][Te][O].[O]
O (2i) [O][Te][O].[O].[O]
O (2i) [O][Te][O].[O].[O]
Te (2i) [O][Te][O].[O].[O].[O].[O]
Te (2i) [O][Te][O].[O].[O].[O].[O]
O (2i) [O][Te][O].[O][Te][O]
O (2i) [O][Te][O].[O][Te][O].[O].[O].[O].[O] | Ga2K6O22Te4 |
Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 9.87 9.87 13.69 90 90 90 | 9.9 9.9 13.7
90 90 90
Bi
0.75 0.25 0.49
Bi
0.25 0.75 0.99
Bi
0.25 0.75 0.51
Bi
0.75 0.25 0.01
Bi
0.75 0.75 0.53
Bi
0.75 0.75 0.03
Bi
0.25 0.25 0.47
Bi
0.25 0.25 0.97
Bi
0.01 0.99 0.25
Bi
0.49 0.99 0.25
Bi
0.01 0.51 0.25
Bi
0.49 0.51 0.25
Bi
0.99 0.01 0.75
Bi
0.51 0.01 0.75
Bi
0.99 0.49 0.75
Bi
0.51 0.49 0.75
Se
0.48 0.75 0.11
Se
0.02 0.75 0.11
Se
0.75 0.48 0.61
Se
0.75 0.02 0.61
Se
0.52 0.25 0.89
Se
0.98 0.25 0.89
Se
0.25 0.52 0.39
Se
0.25 0.98 0.39
Se
0.03 0.75 0.65
Se
0.47 0.75 0.65
Se
0.75 0.03 0.15
Se
0.75 0.47 0.15
Se
0.97 0.25 0.35
Se
0.53 0.25 0.35
Se
0.25 0.97 0.85
Se
0.25 0.53 0.85
Se
0.55 0.75 0.38
Se
0.95 0.75 0.38
Se
0.75 0.55 0.88
Se
0.75 0.95 0.88
Se
0.45 0.25 0.62
Se
0.05 0.25 0.62
Se
0.25 0.45 0.12
Se
0.25 0.05 0.12 | mb-mp-gap-000722 | Bi
Bi 1 9.8
Bi 2 6.7 1 46
Bi 1 6.7 3 91 2 180
Bi 3 4.9 1 45 2 84
Bi 4 4.9 5 52 1 180
Bi 1 4.9 3 45 5 180
Bi 2 4.9 7 52 3 -180
Bi 3 4.8 6 73 7 -117
Bi 6 4.6 9 28 3 -60
Bi 7 4.6 9 28 3 174
Bi 6 4.6 7 2 10 -32
Bi 1 4.8 5 115 8 -69
Bi 8 4.6 13 28 1 60
Bi 5 4.6 13 28 1 -174
Bi 5 4.6 8 2 14 -32
Se 6 2.9 12 39 10 -43
Se 11 3.0 9 39 17 -67
Se 1 2.8 5 30 16 -36
Se 1 2.8 14 35 13 38
Se 8 2.9 14 39 16 -43
Se 13 3.0 15 39 21 -67
Se 3 2.8 7 30 11 -36
Se 3 2.8 10 35 9 -38
Se 3 2.9 23 113 24 126
Se 3 2.9 16 33 5 -46
Se 4 2.9 1 48 12 -135
Se 4 2.9 12 33 6 46
Se 1 2.9 27 53 28 -69
Se 1 2.9 12 33 7 46
Se 2 2.9 26 53 25 -69
Se 2 2.9 16 33 8 -46
Se 5 2.9 12 29 10 22
Se 5 2.9 33 89 19 107
Se 16 3.0 15 38 19 -162
Se 35 4.0 26 64 31 -57
Se 7 2.9 14 29 16 22
Se 7 2.9 37 89 23 -107
Se 11 3.0 12 38 23 -162
Se 39 4.0 30 64 27 57 | Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se | data_Bi2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87
_cell_length_b 9.87
_cell_length_c 13.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Se3
_chemical_formula_sum 'Bi16 Se24'
_cell_volume 1333.8
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.75 0.25 0.49 1.0
Bi Bi1 1 0.25 0.75 0.99 1.0
Bi Bi2 1 0.25 0.75 0.51 1.0
Bi Bi3 1 0.75 0.25 0.01 1.0
Bi Bi4 1 0.75 0.75 0.53 1.0
Bi Bi5 1 0.75 0.75 0.03 1.0
Bi Bi6 1 0.25 0.25 0.47 1.0
Bi Bi7 1 0.25 0.25 0.97 1.0
Bi Bi8 1 0.01 0.99 0.25 1.0
Bi Bi9 1 0.49 0.99 0.25 1.0
Bi Bi10 1 0.01 0.51 0.25 1.0
Bi Bi11 1 0.49 0.51 0.25 1.0
Bi Bi12 1 0.99 0.01 0.75 1.0
Bi Bi13 1 0.51 0.01 0.75 1.0
Bi Bi14 1 0.99 0.49 0.75 1.0
Bi Bi15 1 0.51 0.49 0.75 1.0
Se Se16 1 0.48 0.75 0.11 1.0
Se Se17 1 0.02 0.75 0.11 1.0
Se Se18 1 0.75 0.48 0.61 1.0
Se Se19 1 0.75 0.02 0.61 1.0
Se Se20 1 0.52 0.25 0.89 1.0
Se Se21 1 0.98 0.25 0.89 1.0
Se Se22 1 0.25 0.52 0.39 1.0
Se Se23 1 0.25 0.98 0.39 1.0
Se Se24 1 0.03 0.75 0.65 1.0
Se Se25 1 0.47 0.75 0.65 1.0
Se Se26 1 0.75 0.03 0.15 1.0
Se Se27 1 0.75 0.47 0.15 1.0
Se Se28 1 0.97 0.25 0.35 1.0
Se Se29 1 0.53 0.25 0.35 1.0
Se Se30 1 0.25 0.97 0.85 1.0
Se Se31 1 0.25 0.53 0.85 1.0
Se Se32 1 0.55 0.75 0.38 1.0
Se Se33 1 0.95 0.75 0.38 1.0
Se Se34 1 0.75 0.55 0.88 1.0
Se Se35 1 0.75 0.95 0.88 1.0
Se Se36 1 0.45 0.25 0.62 1.0
Se Se37 1 0.05 0.25 0.62 1.0
Se Se38 1 0.25 0.45 0.12 1.0
Se Se39 1 0.25 0.05 0.12 1.0
| Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 0 29 o o o 0 36 o o o 0 19 o o o 0 28 o o o 0 37 + o o 0 18 o o o 1 17 o o + 1 31 o o o 1 38 o o + 1 30 o o o 1 39 o + + 1 16 o o + 2 33 - o o 2 24 o o o 2 22 o o o 2 32 o o o 2 23 o o o 2 25 o o o 3 20 o o - 3 35 o - - 3 26 o o o 3 34 o o - 3 21 o o - 3 27 o o o 4 32 o o o 4 25 o o o 4 18 o o o 4 33 o o o 4 24 + o o 4 19 o + o 5 16 o o o 5 34 o o - 5 27 o o o 5 35 o o - 5 17 + o o 5 26 o + o 6 28 - o o 6 37 o o o 6 23 o - o 6 29 o o o 6 22 o o o 6 36 o o o 7 21 - o o 7 30 o - o 7 39 o o + 7 31 o o o 7 20 o o o 7 38 o o + 8 33 - o o 8 26 - + o 8 28 - + o 8 17 o o o 8 23 o o o 8 39 o + o 9 16 o o o 9 23 o o o 9 39 o + o 9 32 o o o 9 26 o + o 9 29 o + o 10 27 - o o 10 28 - o o 10 33 - o o 10 38 o o o 10 17 o o o 10 22 o o o 11 38 o o o 11 16 o o o 11 22 o o o 11 27 o o o 11 29 o o o 11 32 o o o 12 35 o - o 12 19 o o o 12 21 o o o 12 24 + - o 12 30 + - o 12 37 + o o 13 25 o - o 13 30 o - o 13 36 o o o 13 35 o - o 13 19 o o o 13 20 o o o 14 18 o o o 14 21 o o o 14 34 o o o 14 37 + o o 14 24 + o o 14 31 + o o 15 36 o o o 15 25 o o o 15 31 o o o 15 18 o o o 15 20 o o o 15 34 o o o | data_Bi2Se3
_symmetry_space_group_name_H-M P4_2/nmc
_cell_length_a 9.87
_cell_length_b 9.87
_cell_length_c 13.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 137
_chemical_formula_structural Bi2Se3
_chemical_formula_sum 'Bi16 Se24'
_cell_volume 1333.8
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z+1/2'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-y, -x, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'y, x, -z'
9 '-x+1/2, -y+1/2, -z+1/2'
10 'y, -x, -z'
11 'x+1/2, y+1/2, -z+1/2'
12 '-y, x, -z'
13 '-x, y, z'
14 'y+1/2, x+1/2, z+1/2'
15 'x, -y, z'
16 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 8 0.24 0.24 0.5 1.0
Bi Bi1 4 0.0 0.0 0.24 1.0
Bi Bi2 4 0.0 0.5 0.28 1.0
Se Se3 8 0.0 0.22 0.9 1.0
Se Se4 8 0.0 0.23 0.36 1.0
Se Se5 8 0.0 0.3 0.63 1.0
| P4_2/nmc
Bi (4c) [Se][Bi]([Se])[Se].[Se].[Se].[Se]
Bi (4d) [Se][Bi]([Se])[Se].[Se].[Se].[Se]
Bi (8f) [Se][Bi]([Se])[Se].[Se].[Se].[Se]
Se (8g) [Bi][Se][Bi].[Se][Bi].[Bi]
Se (8g) [Bi][Se][Bi].[Se][Bi].[Se][Bi]
Se (8g) [Bi][Se][Bi][Se][Bi]([Se][Bi])[Se] | Bi16Se24 |
K K K K K K K K U U U U Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.11 11.05 13.68 90 99 90 | 8.1 11.0 13.7
90 99 90
K
0.24 0.58 0.37
K
0.76 0.08 0.13
K
0.76 0.42 0.63
K
0.24 0.92 0.87
K
0.93 0.83 0.59
K
0.07 0.33 0.91
K
0.07 0.17 0.41
K
0.93 0.67 0.09
U
0.47 0.76 0.65
U
0.53 0.26 0.85
U
0.53 0.24 0.35
U
0.47 0.74 0.15
Mo
0.51 0.90 0.41
Mo
0.49 0.40 0.09
Mo
0.49 0.10 0.59
Mo
0.51 0.60 0.91
Mo
0.76 0.54 0.36
Mo
0.24 0.04 0.14
Mo
0.24 0.46 0.64
Mo
0.76 0.96 0.86
O
0.43 0.05 0.42
O
0.57 0.55 0.08
O
0.57 0.95 0.58
O
0.43 0.45 0.92
O
0.42 0.77 0.47
O
0.58 0.27 0.03
O
0.58 0.23 0.53
O
0.42 0.73 0.97
O
0.27 0.83 0.66
O
0.73 0.33 0.84
O
0.73 0.17 0.34
O
0.27 0.67 0.16
O
0.67 0.42 0.42
O
0.33 0.92 0.08
O
0.33 0.58 0.58
O
0.67 0.08 0.92
O
0.67 0.68 0.64
O
0.33 0.18 0.86
O
0.33 0.32 0.36
O
0.67 0.82 0.14
O
0.44 0.86 0.28
O
0.56 0.36 0.22
O
0.56 0.14 0.72
O
0.44 0.64 0.78
O
0.87 0.63 0.45
O
0.13 0.13 0.05
O
0.13 0.37 0.55
O
0.87 0.87 0.95
O
0.60 0.64 0.29
O
0.40 0.14 0.21
O
0.40 0.36 0.71
O
0.60 0.86 0.79
O
0.73 0.90 0.42
O
0.27 0.40 0.08
O
0.27 0.10 0.58
O
0.73 0.60 0.92
O
0.91 0.50 0.28
O
0.09 1.00 0.22
O
0.09 0.50 0.72
O
0.91 0.00 0.78
O
0.98 0.29 0.19
O
0.02 0.79 0.31
O
0.02 0.71 0.81
O
0.98 0.21 0.69 | mb-mp-gap-000725 | K
K 1 8.0
K 1 5.3 2 69
K 1 7.8 3 72 2 180
K 3 4.8 1 81 4 -66
K 4 6.7 3 59 1 92
K 1 4.8 3 81 6 -60
K 2 6.7 5 42 1 99
U 5 4.0 4 28 1 -11
U 6 4.0 3 28 9 -147
U 7 4.0 2 28 3 11
U 8 4.0 1 28 11 147
Mo 9 3.7 12 27 5 67
Mo 12 3.9 11 38 2 28
Mo 11 3.7 10 27 7 -67
Mo 10 3.9 9 38 4 -28
Mo 11 3.8 3 57 12 25
Mo 11 4.1 2 62 7 -11
Mo 9 3.8 1 57 10 -25
Mo 9 4.1 4 62 5 11
O 11 2.4 15 41 7 -64
O 14 1.9 12 29 8 -20
O 9 2.4 13 41 5 64
O 16 1.9 10 29 6 20
O 13 1.8 9 33 23 -169
O 14 1.8 2 34 22 89
O 15 1.8 11 33 21 169
O 16 1.8 4 34 24 -89
O 9 1.8 23 90 25 -93
O 10 1.8 24 90 3 41
O 11 1.8 21 90 27 93
O 12 1.8 22 90 1 -41
O 17 1.8 11 26 27 -6
O 12 2.3 32 90 13 -86
O 19 1.8 9 26 25 6
O 10 2.3 30 90 15 86
O 9 1.8 5 38 25 102
O 10 1.8 6 38 36 40
O 11 1.8 7 38 27 -102
O 12 1.8 8 38 34 -40
O 13 1.8 12 20 34 19
O 14 1.8 11 20 33 19
O 15 1.8 10 20 36 -19
O 16 1.8 9 20 35 -19
O 17 1.8 33 106 5 14
O 18 1.8 26 70 14 75
O 19 1.8 35 106 7 -14
O 20 1.8 28 70 16 -75
O 17 1.8 12 15 41 41
O 18 1.8 11 15 42 41
O 19 1.8 10 15 43 -41
O 20 1.8 9 15 44 -41
O 13 1.7 5 36 23 140
O 14 1.7 42 106 26 119
O 15 1.7 7 36 21 -140
O 16 1.7 44 106 28 -119
O 17 1.8 45 106 49 120
O 34 3.0 41 68 32 98
O 19 1.8 47 106 51 -120
O 36 3.0 43 68 30 -98
O 57 2.7 2 26 31 126
O 58 2.7 1 26 32 126
O 59 2.7 4 26 29 -126
O 60 2.7 3 26 30 -126 | K K K K K K K K U U U U Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_K2UMo2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11
_cell_length_b 11.05
_cell_length_c 13.68
_cell_angle_alpha 90.0
_cell_angle_beta 99.28
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2UMo2O11
_chemical_formula_sum 'K8 U4 Mo8 O44'
_cell_volume 1208.98
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.24 0.58 0.37 1.0
K K1 1 0.76 0.08 0.13 1.0
K K2 1 0.76 0.42 0.63 1.0
K K3 1 0.24 0.92 0.87 1.0
K K4 1 0.93 0.83 0.59 1.0
K K5 1 0.07 0.33 0.91 1.0
K K6 1 0.07 0.17 0.41 1.0
K K7 1 0.93 0.67 0.09 1.0
U U8 1 0.47 0.76 0.65 1.0
U U9 1 0.53 0.26 0.85 1.0
U U10 1 0.53 0.24 0.35 1.0
U U11 1 0.47 0.74 0.15 1.0
Mo Mo12 1 0.51 0.9 0.41 1.0
Mo Mo13 1 0.49 0.4 0.09 1.0
Mo Mo14 1 0.49 0.1 0.59 1.0
Mo Mo15 1 0.51 0.6 0.91 1.0
Mo Mo16 1 0.76 0.54 0.36 1.0
Mo Mo17 1 0.24 0.04 0.14 1.0
Mo Mo18 1 0.24 0.46 0.64 1.0
Mo Mo19 1 0.76 0.96 0.86 1.0
O O20 1 0.43 0.05 0.42 1.0
O O21 1 0.57 0.55 0.08 1.0
O O22 1 0.57 0.95 0.58 1.0
O O23 1 0.43 0.45 0.92 1.0
O O24 1 0.42 0.77 0.47 1.0
O O25 1 0.58 0.27 0.03 1.0
O O26 1 0.58 0.23 0.53 1.0
O O27 1 0.42 0.73 0.97 1.0
O O28 1 0.27 0.83 0.66 1.0
O O29 1 0.73 0.33 0.84 1.0
O O30 1 0.73 0.17 0.34 1.0
O O31 1 0.27 0.67 0.16 1.0
O O32 1 0.67 0.42 0.42 1.0
O O33 1 0.33 0.92 0.08 1.0
O O34 1 0.33 0.58 0.58 1.0
O O35 1 0.67 0.08 0.92 1.0
O O36 1 0.67 0.68 0.64 1.0
O O37 1 0.33 0.18 0.86 1.0
O O38 1 0.33 0.32 0.36 1.0
O O39 1 0.67 0.82 0.14 1.0
O O40 1 0.44 0.86 0.28 1.0
O O41 1 0.56 0.36 0.22 1.0
O O42 1 0.56 0.14 0.72 1.0
O O43 1 0.44 0.64 0.78 1.0
O O44 1 0.87 0.63 0.45 1.0
O O45 1 0.13 0.13 0.05 1.0
O O46 1 0.13 0.37 0.55 1.0
O O47 1 0.87 0.87 0.95 1.0
O O48 1 0.6 0.64 0.29 1.0
O O49 1 0.4 0.14 0.21 1.0
O O50 1 0.4 0.36 0.71 1.0
O O51 1 0.6 0.86 0.79 1.0
O O52 1 0.73 0.9 0.42 1.0
O O53 1 0.27 0.4 0.08 1.0
O O54 1 0.27 0.1 0.58 1.0
O O55 1 0.73 0.6 0.92 1.0
O O56 1 0.91 0.5 0.28 1.0
O O57 1 0.09 1.0 0.22 1.0
O O58 1 0.09 0.5 0.72 1.0
O O59 1 0.91 0.0 0.78 1.0
O O60 1 0.98 0.29 0.19 1.0
O O61 1 0.02 0.79 0.31 1.0
O O62 1 0.02 0.71 0.81 1.0
O O63 1 0.98 0.21 0.69 1.0
| K K K K K K K K U U U U Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 56 - o o 0 61 o o o 0 44 - o o 0 38 o o o 0 48 o o o 0 31 o o o 0 34 o o o 0 24 o o o 1 39 o - o 1 25 o o o 1 35 o o - 1 49 o o o 1 30 o o o 1 57 + - o 1 45 + o o 1 60 o o o 2 32 o o o 2 26 o o o 2 50 o o o 2 29 o o o 2 36 o o o 2 46 + o o 2 63 o o o 2 58 + o o 3 62 o o o 3 47 - o o 3 59 - + o 3 51 o o o 3 28 o o o 3 33 o o + 3 27 o o o 3 37 o + o 4 44 o o o 4 36 o o o 4 52 o o o 4 59 o + o 4 22 o o o 4 62 + o o 4 28 + o o 5 63 - o o 5 29 - o o 5 37 o o o 5 45 o o + 5 58 o o o 5 23 o o o 5 53 o o + 6 30 - o o 6 60 - o o 6 20 o o o 6 57 o - o 6 54 o o o 6 38 o o o 6 46 o o o 7 55 o o - 7 56 o o o 7 21 o o o 7 47 o o - 7 39 o o o 7 31 + o o 7 61 + o o 8 28 o o o 8 36 o o o 9 37 o o o 9 29 o o o 10 38 o o o 10 30 o o o 11 31 o o o 11 39 o o o 12 40 o o o 12 24 o o o 12 20 o + o 12 52 o o o 13 53 o o o 13 25 o o o 13 41 o o o 13 21 o o o 14 54 o o o 14 22 o - o 14 26 o o o 14 42 o o o 15 23 o o o 15 43 o o o 15 27 o o o 15 55 o o o 16 32 o o o 16 48 o o o 16 56 o o o 16 44 o o o 16 61 + o o 17 57 o - o 17 45 o o o 17 33 o - o 17 49 o o o 17 60 - o o 18 46 o o o 18 58 o o o 18 50 o o o 18 34 o o o 18 63 - o o 19 51 o o o 19 35 o + o 19 47 o o o 19 59 o + o 19 62 + o o 24 61 o o o 25 60 o o o 26 63 o o o 27 62 o o o 28 62 o o o 29 63 o o o 30 60 o o o 31 61 o o o 36 62 + o o 37 63 - o o 38 60 - o o 39 61 + o o 40 61 o o o 41 60 o o o 42 63 o o o 43 62 o o o 44 61 + o o 45 60 - o o 46 63 - o o 47 62 + o o 52 61 + o o 53 60 - o o 54 63 - o o 55 62 + o o 56 60 o o o 56 61 + o o 57 60 - + o 57 61 o o o 58 62 o o o 58 63 - o o 59 62 + - o 59 63 o o o | data_K2UMo2O11
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 8.11
_cell_length_b 11.05
_cell_length_c 13.68
_cell_angle_alpha 90.0
_cell_angle_beta 99.28
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural K2UMo2O11
_chemical_formula_sum 'K8 U4 Mo8 O44'
_cell_volume 1208.98
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 4 0.07 0.17 0.41 1.0
K K1 4 0.24 0.58 0.37 1.0
U U2 4 0.47 0.74 0.15 1.0
Mo Mo3 4 0.24 0.04 0.14 1.0
Mo Mo4 4 0.49 0.1 0.59 1.0
O O5 4 0.02 0.71 0.81 1.0
O O6 4 0.09 0.5 0.72 1.0
O O7 4 0.13 0.13 0.05 1.0
O O8 4 0.27 0.1 0.58 1.0
O O9 4 0.27 0.67 0.16 1.0
O O10 4 0.33 0.18 0.86 1.0
O O11 4 0.33 0.58 0.58 1.0
O O12 4 0.4 0.14 0.21 1.0
O O13 4 0.42 0.73 0.97 1.0
O O14 4 0.43 0.05 0.42 1.0
O O15 4 0.44 0.64 0.78 1.0
| P2_1/c
O (4e) O=[Mo]
O (4e) O=[Mo]
O (4e) O=[Mo]
O (4e) O=[U]
O (4e) O=[U]
O (4e) [Mo]O[U]
O (4e) [Mo]O[U]
O (4e) [Mo]O[U]
O (4e) [Mo]O[U]
O (4e) [Mo]O[U].[Mo]
K (4e) [O][K].[O].[O].[O].[O].[O].[O]
K (4e) [O][K].[O].[O].[O].[O].[O].[O].[O].[O]
O (4e) [O][K].[O][K].[O].[O].[O].[O].[O].[O].[O]
Mo (4e) [O][Mo]([O])([O])[O]
Mo (4e) [O][Mo]([O])([O])[O]
U (4e) [O][U]([O])([O])([O])([O])[O].[O] | K8Mo8O44U4 |
Ta Ta Ta Ta Ta Ta Ta Ta H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C N N N N N N N N N N N N N N N N N N N N N N N N Cl Cl Cl Cl Cl Cl Cl Cl O O O O 11.71 13.34 17.0 90 108 90 | 11.7 13.3 17.0
90 108 90
Ta
0.39 0.70 0.31
Ta
0.89 0.80 0.81
Ta
0.61 0.30 0.69
Ta
0.11 0.20 0.19
Ta
0.68 0.76 0.31
Ta
0.18 0.74 0.81
Ta
0.32 0.24 0.69
Ta
0.82 0.26 0.19
H
0.73 0.96 0.47
H
0.23 0.54 0.97
H
0.27 0.04 0.53
H
0.77 0.46 0.03
H
0.61 0.96 0.38
H
0.11 0.54 0.88
H
0.39 0.04 0.62
H
0.89 0.46 0.12
H
0.75 0.03 0.39
H
0.25 0.47 0.89
H
0.25 0.97 0.61
H
0.75 0.53 0.11
H
0.94 0.94 0.40
H
0.44 0.56 0.90
H
0.06 0.06 0.60
H
0.56 0.44 0.10
H
0.94 0.81 0.42
H
0.44 0.69 0.92
H
0.06 0.19 0.58
H
0.56 0.31 0.08
H
0.92 0.90 0.49
H
0.42 0.60 0.99
H
0.08 0.10 0.51
H
0.58 0.40 0.01
H
0.88 0.78 0.17
H
0.38 0.72 0.67
H
0.12 0.22 0.83
H
0.62 0.28 0.33
H
0.88 0.85 0.27
H
0.38 0.65 0.77
H
0.12 0.15 0.73
H
0.62 0.35 0.23
H
0.81 0.90 0.17
H
0.31 0.60 0.67
H
0.19 0.10 0.83
H
0.69 0.40 0.33
H
0.61 0.85 0.09
H
0.11 0.65 0.59
H
0.39 0.15 0.91
H
0.89 0.35 0.41
H
0.56 0.73 0.11
H
0.06 0.77 0.61
H
0.44 0.27 0.89
H
0.94 0.23 0.39
H
0.69 0.73 0.08
H
0.19 0.77 0.58
H
0.31 0.27 0.92
H
0.81 0.23 0.42
H
0.80 0.54 0.44
H
0.30 0.96 0.94
H
0.20 0.46 0.56
H
0.70 0.04 0.06
H
0.77 0.65 0.47
H
0.27 0.85 0.97
H
0.23 0.35 0.53
H
0.73 0.15 0.03
H
0.92 0.63 0.48
H
0.42 0.87 0.98
H
0.08 0.37 0.52
H
0.58 0.13 0.02
H
0.97 0.59 0.36
H
0.47 0.91 0.86
H
0.03 0.41 0.64
H
0.53 0.09 0.14
H
0.89 0.64 0.26
H
0.39 0.86 0.76
H
0.11 0.36 0.74
H
0.61 0.14 0.24
H
0.84 0.53 0.30
H
0.34 0.97 0.80
H
0.16 0.47 0.70
H
0.66 0.03 0.20
H
0.24 0.50 0.41
H
0.74 0.00 0.91
H
0.76 0.50 0.59
H
0.26 1.00 0.09
H
0.20 0.63 0.40
H
0.70 0.87 0.90
H
0.80 0.37 0.60
H
0.30 0.13 0.10
H
0.32 0.59 0.49
H
0.82 0.91 0.99
H
0.68 0.41 0.51
H
0.18 0.09 0.01
H
0.47 0.46 0.44
H
0.97 0.04 0.94
H
0.53 0.54 0.56
H
0.03 0.96 0.06
H
0.49 0.49 0.34
H
0.99 0.01 0.84
H
0.51 0.51 0.66
H
0.01 0.99 0.16
H
0.35 0.43 0.34
H
0.85 0.07 0.84
H
0.65 0.57 0.66
H
0.15 0.93 0.16
H
0.07 0.69 0.17
H
0.57 0.81 0.67
H
0.93 0.31 0.83
H
0.43 0.19 0.33
H
0.14 0.64 0.27
H
0.64 0.86 0.77
H
0.86 0.36 0.73
H
0.36 0.14 0.23
H
0.14 0.57 0.18
H
0.64 0.93 0.68
H
0.86 0.43 0.82
H
0.36 0.07 0.32
H
0.24 0.65 0.09
H
0.74 0.85 0.59
H
0.76 0.35 0.91
H
0.26 0.15 0.41
H
0.33 0.75 0.12
H
0.83 0.75 0.62
H
0.67 0.25 0.88
H
0.17 0.25 0.38
H
0.17 0.76 0.09
H
0.67 0.74 0.59
H
0.83 0.24 0.91
H
0.33 0.26 0.41
H
0.19 0.88 0.40
H
0.69 0.62 0.90
H
0.81 0.12 0.60
H
0.31 0.38 0.10
H
0.13 0.80 0.32
H
0.63 0.70 0.82
H
0.87 0.20 0.68
H
0.37 0.30 0.18
H
0.21 0.91 0.31
H
0.71 0.59 0.81
H
0.79 0.09 0.69
H
0.29 0.41 0.19
H
0.40 0.92 0.46
H
0.90 0.58 0.96
H
0.60 0.08 0.54
H
0.10 0.42 0.04
H
0.49 0.80 0.48
H
0.99 0.70 0.98
H
0.51 0.20 0.52
H
0.01 0.30 0.02
H
0.35 0.81 0.50
H
0.85 0.69 0.00
H
0.65 0.19 0.50
H
0.15 0.31 1.00
C
0.71 0.96 0.41
C
0.21 0.54 0.91
C
0.29 0.04 0.59
C
0.79 0.46 0.09
C
0.90 0.88 0.43
C
0.40 0.62 0.93
C
0.10 0.12 0.57
C
0.60 0.38 0.07
C
0.83 0.83 0.21
C
0.33 0.67 0.71
C
0.17 0.17 0.79
C
0.67 0.33 0.29
C
0.64 0.77 0.12
C
0.14 0.73 0.62
C
0.36 0.23 0.88
C
0.86 0.27 0.38
C
0.82 0.62 0.44
C
0.32 0.88 0.94
C
0.18 0.38 0.56
C
0.68 0.12 0.06
C
0.88 0.60 0.32
C
0.38 0.90 0.82
C
0.12 0.40 0.68
C
0.62 0.10 0.18
C
0.28 0.57 0.42
C
0.78 0.93 0.92
C
0.72 0.43 0.58
C
0.22 0.07 0.08
C
0.42 0.49 0.37
C
0.92 0.01 0.87
C
0.58 0.51 0.63
C
0.08 0.99 0.13
C
0.14 0.65 0.21
C
0.64 0.85 0.71
C
0.86 0.35 0.79
C
0.36 0.15 0.29
C
0.25 0.72 0.12
C
0.75 0.78 0.62
C
0.75 0.28 0.88
C
0.25 0.22 0.38
C
0.21 0.85 0.35
C
0.71 0.65 0.85
C
0.79 0.15 0.65
C
0.29 0.35 0.15
C
0.40 0.83 0.46
C
0.90 0.67 0.96
C
0.60 0.17 0.54
C
0.10 0.33 0.04
N
0.36 0.58 0.37
N
0.86 0.92 0.87
N
0.64 0.42 0.63
N
0.14 0.08 0.13
N
0.25 0.70 0.21
N
0.75 0.80 0.71
N
0.75 0.30 0.79
N
0.25 0.20 0.29
N
0.32 0.80 0.37
N
0.82 0.70 0.87
N
0.68 0.20 0.63
N
0.18 0.30 0.13
N
0.80 0.66 0.36
N
0.30 0.84 0.86
N
0.20 0.34 0.64
N
0.70 0.16 0.14
N
0.71 0.78 0.21
N
0.21 0.72 0.71
N
0.29 0.22 0.79
N
0.79 0.28 0.29
N
0.77 0.87 0.39
N
0.27 0.63 0.89
N
0.23 0.13 0.61
N
0.73 0.37 0.11
Cl
0.52 0.61 0.22
Cl
0.02 0.89 0.72
Cl
0.48 0.39 0.78
Cl
0.98 0.11 0.28
Cl
0.47 0.86 0.24
Cl
0.97 0.64 0.74
Cl
0.53 0.14 0.76
Cl
0.03 0.36 0.26
O
0.57 0.72 0.37
O
0.07 0.78 0.87
O
0.43 0.28 0.63
O
0.93 0.22 0.13 | mb-mp-gap-000726 | Ta
Ta 1 8.8
Ta 2 7.5 1 59
Ta 1 7.5 3 68 2 -180
Ta 1 3.4 2 67 3 -116
Ta 2 8.4 3 64 1 79
Ta 3 3.4 6 60 4 -61
Ta 5 7.4 4 57 1 176
H 5 3.8 1 95 2 -42
H 6 3.8 7 64 3 -108
H 7 3.8 3 95 4 42
H 8 3.8 5 64 1 108
H 9 1.8 5 52 1 -57
H 10 1.8 6 52 7 -64
H 11 1.8 7 52 3 57
H 12 1.8 8 52 5 64
H 8 4.9 15 27 11 -109
H 10 1.8 14 60 6 -96
H 6 4.9 13 27 9 109
H 12 1.8 16 60 8 96
H 9 3.1 13 95 5 54
H 18 2.5 10 92 14 124
H 11 3.1 15 95 7 -54
H 20 2.5 12 92 16 -124
H 21 1.8 5 57 9 106
H 22 1.8 6 57 10 -106
H 23 1.8 7 57 11 -106
H 24 1.8 8 57 12 106
H 21 1.8 25 60 9 37
H 22 1.8 26 60 10 -37
H 23 1.8 27 60 11 -37
H 24 1.8 28 60 12 37
H 20 3.7 5 50 25 -54
H 19 3.7 6 50 26 54
H 18 3.7 7 50 27 54
H 17 3.7 8 50 28 -54
H 33 1.8 21 6 25 83
H 34 1.8 22 6 26 -83
H 35 1.8 23 6 27 -83
H 36 1.8 24 6 28 83
H 37 1.8 33 60 21 110
H 38 1.8 34 60 22 -110
H 39 1.8 35 60 23 -110
H 40 1.8 36 60 24 110
H 41 2.4 33 94 37 -124
H 42 2.4 34 94 38 124
H 43 2.4 35 94 39 124
H 44 2.4 36 94 40 -124
H 45 1.8 5 59 20 50
H 46 1.8 6 59 19 -50
H 47 1.8 7 59 18 -50
H 48 1.8 8 59 17 50
H 45 1.8 49 60 33 40
H 46 1.8 50 60 34 -40
H 47 1.8 51 60 35 -40
H 48 1.8 52 60 36 40
H 44 2.6 48 68 5 -27
H 6 3.7 26 71 30 113
H 42 2.6 46 68 7 27
H 8 3.7 28 71 32 -113
H 57 1.8 5 52 25 67
H 58 1.8 6 52 26 -67
H 59 1.8 7 52 27 -67
H 60 1.8 8 52 28 67
H 57 1.8 61 60 25 36
H 58 1.8 62 60 26 -36
H 59 1.8 63 60 27 -36
H 60 1.8 64 60 28 36
H 65 2.3 57 85 25 -69
H 66 2.3 58 85 26 69
H 67 2.3 59 85 27 69
H 68 2.3 60 85 28 -69
H 69 1.8 33 21 37 127
H 70 1.8 34 21 38 -127
H 71 1.8 35 21 39 -127
H 72 1.8 36 21 40 127
H 69 1.8 73 60 57 46
H 70 1.8 74 60 58 -46
H 71 1.8 75 60 59 -46
H 72 1.8 76 60 60 46
H 59 2.8 63 73 67 -105
H 47 4.6 51 90 15 67
H 57 2.8 61 73 65 105
H 45 4.6 49 90 13 -67
H 81 1.8 1 52 59 59
H 70 2.6 2 22 74 167
H 83 1.8 3 52 57 -59
H 72 2.6 4 22 76 -167
H 81 1.8 85 60 59 -60
H 86 1.8 2 90 70 -165
H 83 1.8 87 60 57 60
H 88 1.8 4 90 72 165
H 91 2.5 81 11 89 -114
H 82 2.6 3 92 51 -131
H 93 2.3 89 60 83 11
H 84 2.6 1 92 49 131
H 93 1.8 44 43 1 28
H 94 1.8 82 103 3 -64
H 95 1.8 42 43 3 -28
H 96 1.8 84 103 1 64
H 93 1.8 97 60 81 39
H 94 1.8 98 60 82 -39
H 95 1.8 99 60 83 -39
H 96 1.8 100 60 84 39
H 104 3.4 85 42 1 103
H 34 2.6 74 76 103 -38
H 102 3.4 87 42 3 -103
H 36 2.6 76 76 101 38
H 105 1.8 85 11 81 -11
H 106 1.8 86 11 74 104
H 107 1.8 87 11 83 11
H 108 1.8 88 11 76 -104
H 109 1.8 105 60 1 -86
H 110 1.8 106 60 2 86
H 111 1.8 107 60 3 86
H 112 1.8 108 60 4 -86
H 113 2.4 105 82 109 -130
H 9 2.4 114 35 106 -50
H 115 2.4 107 82 111 130
H 11 2.4 116 35 108 50
H 117 1.8 49 39 1 63
H 118 1.8 61 51 2 11
H 119 1.8 51 39 3 -63
H 120 1.8 63 51 4 -11
H 117 1.8 121 60 105 40
H 118 1.8 122 60 106 -40
H 119 1.8 123 60 107 -40
H 120 1.8 124 60 108 40
H 85 3.4 54 58 19 -21
H 22 3.0 26 79 86 15
H 87 3.4 56 58 17 21
H 24 3.0 28 79 88 -15
H 129 1.8 109 20 85 -161
H 130 1.8 110 20 86 161
H 131 1.8 111 20 87 161
H 132 1.8 112 20 88 -161
H 129 1.8 133 60 104 -13
H 130 1.8 134 60 103 13
H 131 1.8 135 60 102 13
H 132 1.8 136 60 101 -13
H 129 2.4 137 84 13 5
H 130 2.4 138 84 115 41
H 131 2.4 139 84 15 -5
H 132 2.4 140 84 113 -41
H 141 1.8 126 26 1 13
H 142 1.8 2 51 130 -128
H 143 1.8 128 26 3 -13
H 144 1.8 4 51 132 128
H 141 1.8 145 60 129 42
H 53 2.7 33 76 12 -48
H 143 1.8 147 60 131 -42
H 55 2.7 35 76 10 48
C 13 1.1 9 36 29 -27
C 14 1.1 10 36 18 -37
C 15 1.1 11 36 31 27
C 16 1.1 12 36 20 37
C 25 1.1 29 36 21 -37
C 26 1.1 30 36 22 37
C 27 1.1 31 36 23 37
C 28 1.1 32 36 24 -37
C 37 1.1 41 36 33 -38
C 38 1.1 42 36 34 38
C 39 1.1 43 36 35 38
C 40 1.1 44 36 36 -38
C 49 1.1 53 36 45 -37
C 50 1.1 54 36 46 37
C 51 1.1 55 36 47 37
C 52 1.1 56 36 48 -37
C 61 1.1 65 36 57 -37
C 62 1.1 66 36 58 37
C 63 1.1 67 36 59 37
C 64 1.1 68 36 60 -37
C 73 1.1 69 36 77 38
C 74 1.1 70 36 78 -38
C 75 1.1 71 36 79 -38
C 76 1.1 72 36 80 38
C 85 1.1 81 36 89 38
C 86 1.1 90 36 110 -22
C 87 1.1 83 36 91 -38
C 88 1.1 92 36 112 22
C 97 1.1 93 36 101 37
C 98 1.1 94 36 102 -37
C 99 1.1 95 36 103 -37
C 100 1.1 96 36 104 37
C 109 1.1 105 36 113 38
C 110 1.1 106 36 114 -38
C 111 1.1 107 36 115 -38
C 112 1.1 108 36 116 38
C 121 1.1 125 36 117 -38
C 122 1.1 126 36 118 38
C 123 1.1 127 36 119 38
C 124 1.1 128 36 120 -38
C 133 1.1 137 36 129 -38
C 134 1.1 138 36 130 38
C 135 1.1 139 36 131 38
C 136 1.1 140 36 132 -38
C 145 1.1 149 36 141 -37
C 146 1.1 142 36 130 5
C 147 1.1 151 36 143 37
C 148 1.1 144 36 132 -5
N 177 1.5 181 35 1 0
N 178 1.5 2 31 86 -156
N 179 1.5 183 35 3 0
N 180 1.5 4 31 88 156
N 189 1.5 185 36 1 -7
N 190 1.5 186 36 2 7
N 191 1.5 187 36 3 7
N 192 1.5 188 36 4 -7
N 197 1.5 193 35 1 -3
N 198 1.5 194 35 2 3
N 199 1.5 195 35 3 3
N 200 1.5 196 35 4 -3
N 173 1.5 169 35 5 4
N 174 1.5 170 35 6 -4
N 175 1.5 171 35 7 -4
N 176 1.5 172 35 8 4
N 165 1.5 161 36 5 -5
N 166 1.5 162 36 6 5
N 167 1.5 163 36 7 5
N 168 1.5 164 36 8 -5
N 157 1.5 153 36 5 0
N 158 1.5 154 36 6 0
N 159 1.5 155 36 7 0
N 160 1.5 156 36 8 0
Cl 49 2.6 97 1 1 -80
Cl 50 2.6 6 57 218 -148
Cl 51 2.6 99 1 3 80
Cl 52 2.6 8 57 220 148
Cl 121 2.6 5 36 13 8
Cl 122 2.6 2 56 206 -143
Cl 123 2.6 7 36 15 -8
Cl 124 2.6 4 56 208 143
O 5 2.0 1 30 145 30
O 6 2.0 62 61 226 -63
O 7 2.0 3 30 147 -30
O 8 2.0 64 61 228 63 | Ta Ta Ta Ta Ta Ta Ta Ta H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C N N N N N N N N N N N N N N N N N N N N N N N N Cl Cl Cl Cl Cl Cl Cl Cl O O O O | data_Ta2H36C12N6Cl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.71
_cell_length_b 13.34
_cell_length_c 17.0
_cell_angle_alpha 90.0
_cell_angle_beta 108.26
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2H36C12N6Cl2O
_chemical_formula_sum 'Ta8 H144 C48 N24 Cl8 O4'
_cell_volume 2522.11
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.39 0.7 0.31 1.0
Ta Ta1 1 0.89 0.8 0.81 1.0
Ta Ta2 1 0.61 0.3 0.69 1.0
Ta Ta3 1 0.11 0.2 0.19 1.0
Ta Ta4 1 0.68 0.76 0.31 1.0
Ta Ta5 1 0.18 0.74 0.81 1.0
Ta Ta6 1 0.32 0.24 0.69 1.0
Ta Ta7 1 0.82 0.26 0.19 1.0
H H8 1 0.73 0.96 0.47 1.0
H H9 1 0.23 0.54 0.97 1.0
H H10 1 0.27 0.04 0.53 1.0
H H11 1 0.77 0.46 0.03 1.0
H H12 1 0.61 0.96 0.38 1.0
H H13 1 0.11 0.54 0.88 1.0
H H14 1 0.39 0.04 0.62 1.0
H H15 1 0.89 0.46 0.12 1.0
H H16 1 0.75 0.03 0.39 1.0
H H17 1 0.25 0.47 0.89 1.0
H H18 1 0.25 0.97 0.61 1.0
H H19 1 0.75 0.53 0.11 1.0
H H20 1 0.94 0.94 0.4 1.0
H H21 1 0.44 0.56 0.9 1.0
H H22 1 0.06 0.06 0.6 1.0
H H23 1 0.56 0.44 0.1 1.0
H H24 1 0.94 0.81 0.42 1.0
H H25 1 0.44 0.69 0.92 1.0
H H26 1 0.06 0.19 0.58 1.0
H H27 1 0.56 0.31 0.08 1.0
H H28 1 0.92 0.9 0.49 1.0
H H29 1 0.42 0.6 0.99 1.0
H H30 1 0.08 0.1 0.51 1.0
H H31 1 0.58 0.4 0.01 1.0
H H32 1 0.88 0.78 0.17 1.0
H H33 1 0.38 0.72 0.67 1.0
H H34 1 0.12 0.22 0.83 1.0
H H35 1 0.62 0.28 0.33 1.0
H H36 1 0.88 0.85 0.27 1.0
H H37 1 0.38 0.65 0.77 1.0
H H38 1 0.12 0.15 0.73 1.0
H H39 1 0.62 0.35 0.23 1.0
H H40 1 0.81 0.9 0.17 1.0
H H41 1 0.31 0.6 0.67 1.0
H H42 1 0.19 0.1 0.83 1.0
H H43 1 0.69 0.4 0.33 1.0
H H44 1 0.61 0.85 0.09 1.0
H H45 1 0.11 0.65 0.59 1.0
H H46 1 0.39 0.15 0.91 1.0
H H47 1 0.89 0.35 0.41 1.0
H H48 1 0.56 0.73 0.11 1.0
H H49 1 0.06 0.77 0.61 1.0
H H50 1 0.44 0.27 0.89 1.0
H H51 1 0.94 0.23 0.39 1.0
H H52 1 0.69 0.73 0.08 1.0
H H53 1 0.19 0.77 0.58 1.0
H H54 1 0.31 0.27 0.92 1.0
H H55 1 0.81 0.23 0.42 1.0
H H56 1 0.8 0.54 0.44 1.0
H H57 1 0.3 0.96 0.94 1.0
H H58 1 0.2 0.46 0.56 1.0
H H59 1 0.7 0.04 0.06 1.0
H H60 1 0.77 0.65 0.47 1.0
H H61 1 0.27 0.85 0.97 1.0
H H62 1 0.23 0.35 0.53 1.0
H H63 1 0.73 0.15 0.03 1.0
H H64 1 0.92 0.63 0.48 1.0
H H65 1 0.42 0.87 0.98 1.0
H H66 1 0.08 0.37 0.52 1.0
H H67 1 0.58 0.13 0.02 1.0
H H68 1 0.97 0.59 0.36 1.0
H H69 1 0.47 0.91 0.86 1.0
H H70 1 0.03 0.41 0.64 1.0
H H71 1 0.53 0.09 0.14 1.0
H H72 1 0.89 0.64 0.26 1.0
H H73 1 0.39 0.86 0.76 1.0
H H74 1 0.11 0.36 0.74 1.0
H H75 1 0.61 0.14 0.24 1.0
H H76 1 0.84 0.53 0.3 1.0
H H77 1 0.34 0.97 0.8 1.0
H H78 1 0.16 0.47 0.7 1.0
H H79 1 0.66 0.03 0.2 1.0
H H80 1 0.24 0.5 0.41 1.0
H H81 1 0.74 0.0 0.91 1.0
H H82 1 0.76 0.5 0.59 1.0
H H83 1 0.26 1.0 0.09 1.0
H H84 1 0.2 0.63 0.4 1.0
H H85 1 0.7 0.87 0.9 1.0
H H86 1 0.8 0.37 0.6 1.0
H H87 1 0.3 0.13 0.1 1.0
H H88 1 0.32 0.59 0.49 1.0
H H89 1 0.82 0.91 0.99 1.0
H H90 1 0.68 0.41 0.51 1.0
H H91 1 0.18 0.09 0.01 1.0
H H92 1 0.47 0.46 0.44 1.0
H H93 1 0.97 0.04 0.94 1.0
H H94 1 0.53 0.54 0.56 1.0
H H95 1 0.03 0.96 0.06 1.0
H H96 1 0.49 0.49 0.34 1.0
H H97 1 0.99 0.01 0.84 1.0
H H98 1 0.51 0.51 0.66 1.0
H H99 1 0.01 0.99 0.16 1.0
H H100 1 0.35 0.43 0.34 1.0
H H101 1 0.85 0.07 0.84 1.0
H H102 1 0.65 0.57 0.66 1.0
H H103 1 0.15 0.93 0.16 1.0
H H104 1 0.07 0.69 0.17 1.0
H H105 1 0.57 0.81 0.67 1.0
H H106 1 0.93 0.31 0.83 1.0
H H107 1 0.43 0.19 0.33 1.0
H H108 1 0.14 0.64 0.27 1.0
H H109 1 0.64 0.86 0.77 1.0
H H110 1 0.86 0.36 0.73 1.0
H H111 1 0.36 0.14 0.23 1.0
H H112 1 0.14 0.57 0.18 1.0
H H113 1 0.64 0.93 0.68 1.0
H H114 1 0.86 0.43 0.82 1.0
H H115 1 0.36 0.07 0.32 1.0
H H116 1 0.24 0.65 0.09 1.0
H H117 1 0.74 0.85 0.59 1.0
H H118 1 0.76 0.35 0.91 1.0
H H119 1 0.26 0.15 0.41 1.0
H H120 1 0.33 0.75 0.12 1.0
H H121 1 0.83 0.75 0.62 1.0
H H122 1 0.67 0.25 0.88 1.0
H H123 1 0.17 0.25 0.38 1.0
H H124 1 0.17 0.76 0.09 1.0
H H125 1 0.67 0.74 0.59 1.0
H H126 1 0.83 0.24 0.91 1.0
H H127 1 0.33 0.26 0.41 1.0
H H128 1 0.19 0.88 0.4 1.0
H H129 1 0.69 0.62 0.9 1.0
H H130 1 0.81 0.12 0.6 1.0
H H131 1 0.31 0.38 0.1 1.0
H H132 1 0.13 0.8 0.32 1.0
H H133 1 0.63 0.7 0.82 1.0
H H134 1 0.87 0.2 0.68 1.0
H H135 1 0.37 0.3 0.18 1.0
H H136 1 0.21 0.91 0.31 1.0
H H137 1 0.71 0.59 0.81 1.0
H H138 1 0.79 0.09 0.69 1.0
H H139 1 0.29 0.41 0.19 1.0
H H140 1 0.4 0.92 0.46 1.0
H H141 1 0.9 0.58 0.96 1.0
H H142 1 0.6 0.08 0.54 1.0
H H143 1 0.1 0.42 0.04 1.0
H H144 1 0.49 0.8 0.48 1.0
H H145 1 0.99 0.7 0.98 1.0
H H146 1 0.51 0.2 0.52 1.0
H H147 1 0.01 0.3 0.02 1.0
H H148 1 0.35 0.81 0.5 1.0
H H149 1 0.85 0.69 0.0 1.0
H H150 1 0.65 0.19 0.5 1.0
H H151 1 0.15 0.31 1.0 1.0
C C152 1 0.71 0.96 0.41 1.0
C C153 1 0.21 0.54 0.91 1.0
C C154 1 0.29 0.04 0.59 1.0
C C155 1 0.79 0.46 0.09 1.0
C C156 1 0.9 0.88 0.43 1.0
C C157 1 0.4 0.62 0.93 1.0
C C158 1 0.1 0.12 0.57 1.0
C C159 1 0.6 0.38 0.07 1.0
C C160 1 0.83 0.83 0.21 1.0
C C161 1 0.33 0.67 0.71 1.0
C C162 1 0.17 0.17 0.79 1.0
C C163 1 0.67 0.33 0.29 1.0
C C164 1 0.64 0.77 0.12 1.0
C C165 1 0.14 0.73 0.62 1.0
C C166 1 0.36 0.23 0.88 1.0
C C167 1 0.86 0.27 0.38 1.0
C C168 1 0.82 0.62 0.44 1.0
C C169 1 0.32 0.88 0.94 1.0
C C170 1 0.18 0.38 0.56 1.0
C C171 1 0.68 0.12 0.06 1.0
C C172 1 0.88 0.6 0.32 1.0
C C173 1 0.38 0.9 0.82 1.0
C C174 1 0.12 0.4 0.68 1.0
C C175 1 0.62 0.1 0.18 1.0
C C176 1 0.28 0.57 0.42 1.0
C C177 1 0.78 0.93 0.92 1.0
C C178 1 0.72 0.43 0.58 1.0
C C179 1 0.22 0.07 0.08 1.0
C C180 1 0.42 0.49 0.37 1.0
C C181 1 0.92 0.01 0.87 1.0
C C182 1 0.58 0.51 0.63 1.0
C C183 1 0.08 0.99 0.13 1.0
C C184 1 0.14 0.65 0.21 1.0
C C185 1 0.64 0.85 0.71 1.0
C C186 1 0.86 0.35 0.79 1.0
C C187 1 0.36 0.15 0.29 1.0
C C188 1 0.25 0.72 0.12 1.0
C C189 1 0.75 0.78 0.62 1.0
C C190 1 0.75 0.28 0.88 1.0
C C191 1 0.25 0.22 0.38 1.0
C C192 1 0.21 0.85 0.35 1.0
C C193 1 0.71 0.65 0.85 1.0
C C194 1 0.79 0.15 0.65 1.0
C C195 1 0.29 0.35 0.15 1.0
C C196 1 0.4 0.83 0.46 1.0
C C197 1 0.9 0.67 0.96 1.0
C C198 1 0.6 0.17 0.54 1.0
C C199 1 0.1 0.33 0.04 1.0
N N200 1 0.36 0.58 0.37 1.0
N N201 1 0.86 0.92 0.87 1.0
N N202 1 0.64 0.42 0.63 1.0
N N203 1 0.14 0.08 0.13 1.0
N N204 1 0.25 0.7 0.21 1.0
N N205 1 0.75 0.8 0.71 1.0
N N206 1 0.75 0.3 0.79 1.0
N N207 1 0.25 0.2 0.29 1.0
N N208 1 0.32 0.8 0.37 1.0
N N209 1 0.82 0.7 0.87 1.0
N N210 1 0.68 0.2 0.63 1.0
N N211 1 0.18 0.3 0.13 1.0
N N212 1 0.8 0.66 0.36 1.0
N N213 1 0.3 0.84 0.86 1.0
N N214 1 0.2 0.34 0.64 1.0
N N215 1 0.7 0.16 0.14 1.0
N N216 1 0.71 0.78 0.21 1.0
N N217 1 0.21 0.72 0.71 1.0
N N218 1 0.29 0.22 0.79 1.0
N N219 1 0.79 0.28 0.29 1.0
N N220 1 0.77 0.87 0.39 1.0
N N221 1 0.27 0.63 0.89 1.0
N N222 1 0.23 0.13 0.61 1.0
N N223 1 0.73 0.37 0.11 1.0
Cl Cl224 1 0.52 0.61 0.22 1.0
Cl Cl225 1 0.02 0.89 0.72 1.0
Cl Cl226 1 0.48 0.39 0.78 1.0
Cl Cl227 1 0.98 0.11 0.28 1.0
Cl Cl228 1 0.47 0.86 0.24 1.0
Cl Cl229 1 0.97 0.64 0.74 1.0
Cl Cl230 1 0.53 0.14 0.76 1.0
Cl Cl231 1 0.03 0.36 0.26 1.0
O O232 1 0.57 0.72 0.37 1.0
O O233 1 0.07 0.78 0.87 1.0
O O234 1 0.43 0.28 0.63 1.0
O O235 1 0.93 0.22 0.13 1.0
| Ta Ta Ta Ta Ta Ta Ta Ta H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C N N N N N N N N N N N N N N N N N N N N N N N N Cl Cl Cl Cl Cl Cl Cl Cl O O O O 0 204 o o o 0 200 o o o 0 208 o o o 0 232 o o o 0 224 o o o 0 228 o o o 1 209 o o o 1 205 o o o 1 201 o o o 1 233 + o o 1 225 + o o 1 229 o o o 2 234 o o o 2 210 o o o 2 202 o o o 2 206 o o o 2 226 o o o 2 230 o o o 3 235 - o o 3 203 o o o 3 207 o o o 3 211 o o o 3 227 - o o 3 231 o o o 4 232 o o o 4 212 o o o 4 216 o o o 4 220 o o o 4 224 o o o 4 228 o o o 5 233 o o o 5 217 o o o 5 221 o o o 5 213 o o o 5 225 o o o 5 229 - o o 6 222 o o o 6 218 o o o 6 214 o o o 6 234 o o o 6 226 o o o 6 230 o o o 7 215 o o o 7 223 o o o 7 219 o o o 7 235 o o o 7 227 o o o 7 231 + o o 8 152 o o o 9 153 o o o 10 154 o o o 11 155 o o o 12 152 o o o 12 228 o o o 13 153 o o o 13 229 - o o 14 154 o o o 14 230 o o o 15 155 o o o 15 231 + o o 16 152 o - o 17 153 o o o 18 154 o + o 19 155 o o o 20 156 o o o 20 227 o + o 21 157 o o o 21 226 o o o 22 158 o o o 22 225 o - o 23 159 o o o 23 224 o o o 24 156 o o o 25 157 o o o 26 158 o o o 27 159 o o o 28 156 o o o 29 157 o o o 30 158 o o o 31 159 o o o 32 160 o o o 33 161 o o o 34 162 o o o 35 163 o o o 36 160 o o o 37 161 o o o 38 162 o o o 39 163 o o o 40 160 o o o 41 161 o o o 42 162 o o o 43 163 o o o 44 164 o o o 44 228 o o o 45 165 o o o 45 229 - o o 46 166 o o o 46 230 o o o 47 167 o o o 47 231 + o o 48 164 o o o 48 224 o o o 48 228 o o o 49 165 o o o 49 225 o o o 49 229 - o o 50 166 o o o 50 226 o o o 50 230 o o o 51 167 o o o 51 227 o o o 51 231 + o o 52 164 o o o 53 165 o o o 54 166 o o o 55 167 o o o 56 168 o o o 57 169 o o o 58 170 o o o 59 171 o o o 60 168 o o o 61 169 o o o 62 170 o o o 63 171 o o o 64 168 o o o 65 169 o o o 66 170 o o o 67 171 o o o 68 172 o o o 69 173 o o o 70 174 o o o 71 175 o o o 72 172 o o o 73 173 o o o 74 174 o o o 75 175 o o o 76 172 o o o 76 231 + o o 77 173 o o o 77 230 o + o 78 174 o o o 78 229 - o o 79 175 o o o 79 228 o - o 80 176 o o o 80 231 o o o 81 177 o - o 81 230 o o o 82 178 o o o 82 229 o o o 83 179 o + o 83 228 o o o 84 176 o o o 85 177 o o o 86 178 o o o 87 179 o o o 88 176 o o o 89 177 o o o 90 178 o o o 91 179 o o o 92 180 o o o 93 181 o o o 94 182 o o o 95 183 o o o 96 180 o o o 96 224 o o o 97 181 o o o 97 225 + - o 98 182 o o o 98 226 o o o 99 183 o o o 99 227 - + o 100 180 o o o 101 181 o o o 102 182 o o o 103 183 o o o 104 184 o o o 105 185 o o o 106 186 o o o 107 187 o o o 108 184 o o o 109 185 o o o 110 186 o o o 111 187 o o o 112 184 o o o 113 185 o o o 114 186 o o o 115 187 o o o 116 188 o o o 117 189 o o o 118 190 o o o 119 191 o o o 120 188 o o o 120 224 o o o 120 228 o o o 121 189 o o o 121 225 + o o 121 229 o o o 122 190 o o o 122 226 o o o 122 230 o o o 123 191 o o o 123 227 - o o 123 231 o o o 124 188 o o o 125 189 o o o 126 190 o o o 127 191 o o o 128 192 o o o 129 193 o o o 130 194 o o o 131 195 o o o 132 192 o o o 133 193 o o o 134 194 o o o 135 195 o o o 136 192 o o o 137 193 o o o 138 194 o o o 139 195 o o o 140 196 o o o 141 197 o o o 142 198 o o o 143 199 o o o 144 196 o o o 145 197 o o o 146 198 o o o 147 199 o o o 148 196 o o o 149 197 o o - 150 198 o o o 151 199 o o + 152 220 o o o 153 221 o o o 154 222 o o o 155 223 o o o 156 220 o o o 157 221 o o o 158 222 o o o 159 223 o o o 160 216 o o o 161 217 o o o 162 218 o o o 163 219 o o o 164 216 o o o 164 224 o o o 164 228 o o o 165 217 o o o 165 225 o o o 165 229 - o o 166 218 o o o 166 226 o o o 166 230 o o o 167 219 o o o 167 227 o o o 167 231 + o o 168 212 o o o 169 213 o o o 170 214 o o o 171 215 o o o 172 212 o o o 173 213 o o o 174 214 o o o 175 215 o o o 176 200 o o o 177 201 o o o 178 202 o o o 179 203 o o o 180 200 o o o 181 201 o - o 182 202 o o o 183 203 o + o 184 204 o o o 185 205 o o o 186 206 o o o 187 207 o o o 188 204 o o o 188 224 o o o 188 228 o o o 189 205 o o o 189 225 + o o 189 229 o o o 190 206 o o o 190 226 o o o 190 230 o o o 191 207 o o o 191 227 - o o 191 231 o o o 192 208 o o o 193 209 o o o 194 210 o o o 195 211 o o o 196 208 o o o 197 209 o o o 198 210 o o o 199 211 o o o 204 224 o o o 204 228 o o o 205 225 + o o 205 229 o o o 206 226 o o o 206 230 o o o 207 227 - o o 207 231 o o o 208 228 o o o 209 229 o o o 210 230 o o o 211 231 o o o 216 224 o o o 216 228 o o o 217 225 o o o 217 229 - o o 218 226 o o o 218 230 o o o 219 227 o o o 219 231 + o o 224 232 o o o 224 228 o o o 225 233 o o o 225 229 - o o 226 234 o o o 226 230 o o o 227 235 o o o 227 231 + o o 228 232 o o o 229 233 + o o 230 234 o o o 231 235 - o o | data_Ta2H36C12N6Cl2O
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 11.71
_cell_length_b 13.34
_cell_length_c 17.36
_cell_angle_alpha 90.0
_cell_angle_beta 111.59
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural Ta2H36C12N6Cl2O
_chemical_formula_sum 'Ta8 H144 C48 N24 Cl8 O4'
_cell_volume 2522.11
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 4 0.08 0.2 0.19 1.0
Ta Ta1 4 0.37 0.24 0.69 1.0
H H2 4 0.01 0.2 0.52 1.0
H H3 4 0.01 0.57 0.66 1.0
H H4 4 0.03 0.54 0.56 1.0
H H5 4 0.04 0.57 0.18 1.0
H H6 4 0.05 0.58 0.96 1.0
H H7 4 0.08 0.24 0.91 1.0
H H8 4 0.09 0.59 0.81 1.0
H H9 4 0.1 0.69 0.17 1.0
H H10 4 0.13 0.64 0.27 1.0
H H11 4 0.15 0.51 0.66 1.0
H H12 4 0.15 0.15 0.41 1.0
H H13 4 0.15 0.69 0.0 1.0
H H14 4 0.16 0.59 0.49 1.0
H H15 4 0.17 0.0 0.91 1.0
H H16 4 0.18 0.7 0.82 1.0
H H17 4 0.19 0.63 0.4 1.0
H H18 4 0.21 0.62 0.9 1.0
H H19 4 0.21 0.25 0.88 1.0
H H20 4 0.24 0.04 0.62 1.0
H H21 4 0.26 0.04 0.53 1.0
H H22 4 0.3 0.15 0.03 1.0
H H23 4 0.3 0.72 0.67 1.0
H H24 4 0.36 0.53 0.11 1.0
H H25 4 0.36 0.6 0.67 1.0
H H26 4 0.37 0.04 0.06 1.0
H H27 4 0.38 0.64 0.26 1.0
H H28 4 0.38 0.65 0.77 1.0
H H29 4 0.39 0.59 0.36 1.0
H H30 4 0.39 0.73 0.08 1.0
H H31 4 0.42 0.1 0.51 1.0
H H32 4 0.44 0.13 0.02 1.0
H H33 4 0.44 0.23 0.39 1.0
H H34 4 0.46 0.53 0.3 1.0
H H35 4 0.46 0.56 0.9 1.0
H H36 4 0.48 0.65 0.59 1.0
H H37 4 0.48 0.69 0.92 1.0
C C38 4 0.05 0.51 0.63 1.0
C C39 4 0.06 0.65 0.21 1.0
C C40 4 0.06 0.67 0.96 1.0
C C41 4 0.13 0.22 0.38 1.0
C C42 4 0.14 0.65 0.85 1.0
C C43 4 0.14 0.57 0.42 1.0
C C44 4 0.3 0.04 0.59 1.0
C C45 4 0.38 0.67 0.71 1.0
C C46 4 0.38 0.12 0.06 1.0
C C47 4 0.44 0.6 0.32 1.0
C C48 4 0.47 0.12 0.57 1.0
C C49 4 0.48 0.73 0.62 1.0
N N50 4 0.01 0.58 0.37 1.0
N N51 4 0.05 0.2 0.29 1.0
N N52 4 0.05 0.7 0.87 1.0
N N53 4 0.38 0.13 0.61 1.0
N N54 4 0.45 0.16 0.14 1.0
N N55 4 0.49 0.72 0.71 1.0
Cl Cl56 4 0.24 0.14 0.76 1.0
Cl Cl57 4 0.29 0.11 0.28 1.0
O O58 4 0.19 0.22 0.13 1.0
| P2_1/c
C (4e) C[N]
C (4e) C[N]
C (4e) C[N]
C (4e) C[N]
C (4e) C[N]
C (4e) C[N]
C (4e) C[N]
C (4e) C[N]
C (4e) C[N]
C (4e) C[N]
C (4e) C[N]
C (4e) C[N]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
N (4e) [C]N([Ta])[C]
N (4e) [C]N([Ta])[C]
N (4e) [C]N([Ta])[C]
N (4e) [C]N([Ta])[C]
N (4e) [C]N([Ta])[C]
N (4e) [C]N([Ta])[C]
Cl (4e) [H].[H].[H].[H].Cl[Ta]O[Ta]
Cl (4e) [H].[H].[H].[H].[H].[H].[H].Cl[Ta]O[Ta]
O (4e) [H].[H].[Ta]O[Ta]
Ta (4e) [N][Ta](Cl)([O])([N])[N]
Ta (4e) [N][Ta](Cl)([O])([N])[N] | C48H144Cl8N24O4Ta8 |
Cr Cr Cr Cr Cr Cr S S S S S S O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 7.2 7.2 14.08 85 85 60 | 7.2 7.2 14.1
85 85 60
Cr
0.93 0.08 0.51
Cr
0.08 0.93 0.01
Cr
0.15 0.26 0.32
Cr
0.26 0.15 0.82
Cr
0.40 0.77 0.20
Cr
0.77 0.40 0.70
S
0.66 0.58 0.40
S
0.58 0.66 0.90
S
0.90 0.01 0.29
S
0.01 0.90 0.79
S
0.24 0.47 0.12
S
0.47 0.24 0.62
O
0.67 0.40 0.46
O
0.40 0.67 0.96
O
0.55 0.78 0.45
O
0.78 0.55 0.95
O
0.82 0.02 0.40
O
0.02 0.82 0.90
O
0.87 0.54 0.36
O
0.54 0.87 0.86
O
0.52 0.60 0.32
O
0.60 0.52 0.82
O
0.11 0.82 0.29
O
0.82 0.11 0.79
O
0.91 0.21 0.27
O
0.21 0.91 0.77
O
0.75 1.00 0.23
O
1.00 0.75 0.73
O
0.09 0.45 0.21
O
0.45 0.09 0.71
O
0.40 0.51 0.17
O
0.51 0.40 0.67
O
0.08 0.67 0.07
O
0.67 0.08 0.57
O
0.34 0.28 0.07
O
0.28 0.34 0.57
O
0.10 0.13 0.43
O
0.13 0.10 0.93
O
0.33 0.03 0.27
O
0.03 0.33 0.77
O
0.21 0.93 0.11
O
0.93 0.21 0.61
O
0.30 0.33 0.37
O
0.33 0.30 0.87
O
0.62 0.72 0.15
O
0.72 0.62 0.65
O
0.83 0.08 0.04
O
0.08 0.83 0.54 | mb-mp-gap-000727 | Cr
Cr 1 9.4
Cr 1 5.9 2 40
Cr 1 6.1 3 72 2 137
Cr 2 3.5 3 54 1 -15
Cr 1 3.5 4 54 5 91
S 5 3.3 1 23 6 27
S 6 3.3 4 80 1 -178
S 1 3.2 7 74 3 56
S 8 4.0 4 58 6 102
S 3 3.2 5 40 2 31
S 4 3.2 6 40 1 -31
O 7 1.5 1 27 12 -12
O 8 1.5 10 60 6 -136
O 7 1.5 13 111 5 119
O 8 1.5 14 111 6 -119
O 9 1.5 1 31 13 -83
O 10 1.5 14 45 8 177
O 7 1.5 15 111 13 -123
O 8 1.5 16 111 14 123
O 7 1.5 5 22 13 -2
O 8 1.5 6 22 14 2
O 5 2.1 21 78 11 69
O 6 2.1 22 78 12 -69
O 9 1.5 17 108 19 -4
O 10 1.5 18 108 20 4
O 19 3.4 5 61 15 -91
O 20 3.4 6 61 16 91
O 11 1.5 3 26 23 -75
O 12 1.5 4 26 24 75
O 11 1.5 5 25 29 -100
O 12 1.5 6 25 30 100
O 11 1.5 2 27 29 52
O 12 1.5 1 27 30 -52
O 11 1.4 31 110 29 -120
O 12 1.4 32 110 30 120
O 3 1.9 36 57 29 -154
O 4 1.9 30 158 18 -167
O 3 1.7 37 97 29 -127
O 4 1.7 38 97 30 127
O 2 1.7 5 17 33 146
O 1 1.7 6 17 34 -146
O 3 1.6 39 103 37 98
O 4 1.6 40 103 38 -98
O 5 1.6 21 96 31 -97
O 6 1.6 22 96 32 97
O 35 3.1 25 47 9 -90
O 36 3.1 15 46 23 -63 | Cr Cr Cr Cr Cr Cr S S S S S S O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_CrSO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.2
_cell_length_b 7.2
_cell_length_c 14.08
_cell_angle_alpha 85.64
_cell_angle_beta 85.64
_cell_angle_gamma 60.12
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSO6
_chemical_formula_sum 'Cr6 S6 O36'
_cell_volume 630.78
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.93 0.08 0.51 1.0
Cr Cr1 1 0.08 0.93 0.01 1.0
Cr Cr2 1 0.15 0.26 0.32 1.0
Cr Cr3 1 0.26 0.15 0.82 1.0
Cr Cr4 1 0.4 0.77 0.2 1.0
Cr Cr5 1 0.77 0.4 0.7 1.0
S S6 1 0.66 0.58 0.4 1.0
S S7 1 0.58 0.66 0.9 1.0
S S8 1 0.9 0.01 0.29 1.0
S S9 1 0.01 0.9 0.79 1.0
S S10 1 0.24 0.47 0.12 1.0
S S11 1 0.47 0.24 0.62 1.0
O O12 1 0.67 0.4 0.46 1.0
O O13 1 0.4 0.67 0.96 1.0
O O14 1 0.55 0.78 0.45 1.0
O O15 1 0.78 0.55 0.95 1.0
O O16 1 0.82 0.02 0.4 1.0
O O17 1 0.02 0.82 0.9 1.0
O O18 1 0.87 0.54 0.36 1.0
O O19 1 0.54 0.87 0.86 1.0
O O20 1 0.52 0.6 0.32 1.0
O O21 1 0.6 0.52 0.82 1.0
O O22 1 0.11 0.82 0.29 1.0
O O23 1 0.82 0.11 0.79 1.0
O O24 1 0.91 0.21 0.27 1.0
O O25 1 0.21 0.91 0.77 1.0
O O26 1 0.75 1.0 0.23 1.0
O O27 1 1.0 0.75 0.73 1.0
O O28 1 0.09 0.45 0.21 1.0
O O29 1 0.45 0.09 0.71 1.0
O O30 1 0.4 0.51 0.17 1.0
O O31 1 0.51 0.4 0.67 1.0
O O32 1 0.08 0.67 0.07 1.0
O O33 1 0.67 0.08 0.57 1.0
O O34 1 0.34 0.28 0.07 1.0
O O35 1 0.28 0.34 0.57 1.0
O O36 1 0.1 0.13 0.43 1.0
O O37 1 0.13 0.1 0.93 1.0
O O38 1 0.33 0.03 0.27 1.0
O O39 1 0.03 0.33 0.77 1.0
O O40 1 0.21 0.93 0.11 1.0
O O41 1 0.93 0.21 0.61 1.0
O O42 1 0.3 0.33 0.37 1.0
O O43 1 0.33 0.3 0.87 1.0
O O44 1 0.62 0.72 0.15 1.0
O O45 1 0.72 0.62 0.65 1.0
O O46 1 0.83 0.08 0.04 1.0
O O47 1 0.08 0.83 0.54 1.0
| Cr Cr Cr Cr Cr Cr S S S S S S O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 47 + - o 0 36 + o o 0 41 o o o 1 46 - + o 1 40 o o o 1 37 o + - 2 36 o o o 2 38 o o o 2 28 o o o 2 42 o o o 3 37 o o o 3 39 o o o 3 29 o o o 3 43 o o o 4 30 o o o 4 40 o o o 4 44 o o o 4 20 o o o 4 38 o + o 5 31 o o o 5 21 o o o 5 41 o o o 5 39 + o o 5 45 o o o 6 12 o o o 6 20 o o o 6 14 o o o 6 18 o o o 7 21 o o o 7 13 o o o 7 15 o o o 7 19 o o o 8 26 o - o 8 16 o o o 8 22 + - o 8 24 o o o 9 27 - o o 9 17 o o o 9 23 - + o 9 25 o o o 10 28 o o o 10 32 o o o 10 34 o o o 10 30 o o o 11 29 o o o 11 35 o o o 11 33 o o o 11 31 o o o | data_CrSO6
_symmetry_space_group_name_H-M Cc
_cell_length_a 12.46
_cell_length_b 7.21
_cell_length_c 14.08
_cell_angle_alpha 90.0
_cell_angle_beta 95.04
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 9
_chemical_formula_structural CrSO6
_chemical_formula_sum 'Cr12 S12 O72'
_cell_volume 1261.56
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 4 0.01 0.07 0.99 1.0
Cr Cr1 4 0.08 0.31 0.8 1.0
Cr Cr2 4 0.21 0.06 0.18 1.0
S S3 4 0.12 0.46 0.1 1.0
S S4 4 0.35 0.12 0.38 1.0
S S5 4 0.45 0.44 0.71 1.0
O O6 4 0.03 0.36 0.04 1.0
O O7 4 0.06 0.15 0.23 1.0
O O8 4 0.06 0.46 0.68 1.0
O O9 4 0.07 0.14 0.89 1.0
O O10 4 0.12 0.02 0.07 1.0
O O11 4 0.16 0.39 0.55 1.0
O O12 4 0.17 0.45 0.85 1.0
O O13 4 0.18 0.15 0.73 1.0
O O14 4 0.21 0.33 0.14 1.0
O O15 4 0.27 0.18 0.29 1.0
O O16 4 0.31 0.03 0.93 1.0
O O17 4 0.32 0.02 0.13 1.0
O O18 4 0.37 0.29 0.43 1.0
O O19 4 0.37 0.38 0.77 1.0
O O20 4 0.42 0.4 0.6 1.0
O O21 4 0.46 0.06 0.33 1.0
O O22 4 0.46 0.38 0.96 1.0
O O23 4 0.47 0.35 0.21 1.0
| Cc
O (2a) O=S
O (2a) O=S
O (2a) O=S
O (2a) O=S
O (2a) O=S
O (2a) O=S
O (2a) O=[Cr]
O (2a) O=[Cr]
O (2a) O=[Cr]
O (2a) [Cr]O[Cr]
O (2a) [Cr]O[Cr]
O (2a) [Cr]O[Cr]
S (2a) [O]S(=O)(=O)[O]
S (2a) [O]S(=O)(=O)[O]
S (2a) [O]S(=O)(=O)[O]
Cr (2a) [O][Cr]([O])([O])([O])([O])[O]
Cr (2a) [O][Cr]([O])([O])([O])([O])[O]
Cr (2a) [O][Cr]([O])([O])([O])([O])[O]
O (2a) [S]O[Cr]
O (2a) [S]O[Cr]
O (2a) [S]O[Cr]
O (2a) [S]O[Cr]
O (2a) [S]O[Cr]
O (2a) [S]O[Cr] | Cr6O36S6 |
U U U U H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 10.14 14.07 15.23 90 90 100 | 10.1 14.1 15.2
90 90 100
U
0.99 0.17 0.67
U
0.01 0.33 0.17
U
0.01 0.83 0.33
U
0.99 0.67 0.83
H
0.69 0.02 0.90
H
0.31 0.48 0.40
H
0.31 0.98 0.10
H
0.69 0.52 0.60
H
0.71 0.08 0.80
H
0.29 0.42 0.30
H
0.29 0.92 0.20
H
0.71 0.58 0.70
H
0.87 0.05 0.00
H
0.13 0.45 0.50
H
0.13 0.95 1.00
H
0.87 0.55 0.50
H
0.02 0.12 0.97
H
0.98 0.38 0.47
H
0.98 0.88 0.03
H
0.02 0.62 0.53
H
0.53 0.31 0.73
H
0.47 0.19 0.23
H
0.47 0.69 0.27
H
0.53 0.81 0.77
H
0.53 0.19 0.69
H
0.47 0.31 0.19
H
0.47 0.81 0.31
H
0.53 0.69 0.81
H
0.88 0.37 0.74
H
0.12 0.13 0.24
H
0.12 0.63 0.26
H
0.88 0.87 0.76
H
0.73 0.41 0.76
H
0.27 0.09 0.26
H
0.27 0.59 0.24
H
0.73 0.91 0.74
H
0.93 0.20 0.37
H
0.07 0.30 0.87
H
0.07 0.80 0.63
H
0.93 0.70 0.13
H
0.78 0.12 0.34
H
0.22 0.38 0.84
H
0.22 0.88 0.66
H
0.78 0.62 0.16
H
0.66 0.04 0.46
H
0.34 0.46 0.96
H
0.34 0.96 0.54
H
0.66 0.54 0.04
H
0.69 0.08 0.57
H
0.31 0.42 0.07
H
0.31 0.92 0.43
H
0.69 0.58 0.93
H
0.29 0.12 0.44
H
0.71 0.38 0.94
H
0.71 0.88 0.56
H
0.29 0.62 0.06
H
0.41 0.23 0.44
H
0.59 0.27 0.94
H
0.59 0.77 0.56
H
0.41 0.73 0.06
H
0.42 0.34 0.55
H
0.58 0.16 0.05
H
0.58 0.66 0.45
H
0.42 0.84 0.95
H
0.29 0.33 0.63
H
0.71 0.17 0.13
H
0.71 0.67 0.37
H
0.29 0.83 0.87
H
0.20 0.11 0.81
H
0.80 0.39 0.31
H
0.80 0.89 0.19
H
0.20 0.61 0.69
H
0.25 0.09 0.71
H
0.75 0.41 0.21
H
0.75 0.91 0.29
H
0.25 0.59 0.79
C
0.88 0.11 0.88
C
0.12 0.39 0.38
C
0.12 0.89 0.12
C
0.88 0.61 0.62
C
0.71 0.27 0.71
C
0.29 0.23 0.21
C
0.29 0.73 0.29
C
0.71 0.77 0.79
C
0.82 0.14 0.48
C
0.18 0.36 0.98
C
0.18 0.86 0.52
C
0.82 0.64 0.02
C
0.27 0.22 0.54
C
0.73 0.28 0.04
C
0.73 0.78 0.46
C
0.27 0.72 0.96
N
0.75 0.07 0.86
N
0.25 0.43 0.36
N
0.25 0.93 0.14
N
0.75 0.57 0.64
N
0.93 0.09 0.96
N
0.07 0.41 0.46
N
0.07 0.91 0.04
N
0.93 0.59 0.54
N
0.58 0.25 0.71
N
0.42 0.25 0.21
N
0.42 0.75 0.29
N
0.58 0.75 0.79
N
0.78 0.35 0.74
N
0.22 0.15 0.24
N
0.22 0.65 0.26
N
0.78 0.85 0.76
N
0.85 0.15 0.39
N
0.15 0.35 0.89
N
0.15 0.85 0.61
N
0.85 0.65 0.11
N
0.71 0.08 0.50
N
0.29 0.42 0.00
N
0.29 0.92 0.50
N
0.71 0.58 1.00
N
0.33 0.19 0.47
N
0.67 0.31 0.97
N
0.67 0.81 0.53
N
0.33 0.69 0.03
N
0.33 0.30 0.57
N
0.67 0.20 0.07
N
0.67 0.70 0.43
N
0.33 0.80 0.93
N
0.35 0.11 0.94
N
0.65 0.39 0.44
N
0.65 0.89 0.06
N
0.35 0.61 0.56
N
0.47 0.98 0.70
N
0.53 0.52 0.20
N
0.53 0.02 0.30
N
0.47 0.48 0.80
O
0.92 0.04 0.66
O
0.08 0.46 0.16
O
0.08 0.96 0.34
O
0.92 0.54 0.84
O
0.06 0.30 0.68
O
0.94 0.20 0.18
O
0.94 0.70 0.32
O
0.06 0.80 0.82
O
0.95 0.16 0.82
O
0.05 0.34 0.32
O
0.05 0.84 0.18
O
0.95 0.66 0.68
O
0.77 0.20 0.69
O
0.23 0.30 0.19
O
0.23 0.80 0.31
O
0.77 0.70 0.81
O
0.91 0.19 0.53
O
0.09 0.31 0.03
O
0.09 0.81 0.47
O
0.91 0.69 0.97
O
0.17 0.16 0.57
O
0.83 0.34 0.07
O
0.83 0.84 0.43
O
0.17 0.66 0.93
O
0.19 0.12 0.74
O
0.81 0.38 0.24
O
0.81 0.88 0.26
O
0.19 0.62 0.76
O
0.42 0.17 0.90
O
0.58 0.33 0.40
O
0.58 0.83 0.10
O
0.42 0.67 0.60
O
0.40 0.08 0.02
O
0.60 0.42 0.52
O
0.60 0.92 0.98
O
0.40 0.58 0.48
O
0.24 0.07 0.92
O
0.76 0.43 0.42
O
0.76 0.93 0.08
O
0.24 0.57 0.58
O
0.40 0.92 0.75
O
0.60 0.58 0.25
O
0.60 0.08 0.25
O
0.40 0.42 0.75
O
0.59 0.98 0.68
O
0.41 0.52 0.18
O
0.41 0.02 0.32
O
0.59 0.48 0.82
O
0.41 0.04 0.66
O
0.59 0.46 0.16
O
0.59 0.96 0.34
O
0.41 0.54 0.84 | mb-mp-gap-000735 | U
U 1 13.1
U 2 7.5 1 96
U 1 7.5 3 56 2 180
H 1 4.9 4 92 2 -93
H 2 4.9 3 58 4 3
H 3 4.9 6 95 2 -87
H 6 4.8 4 11 1 -20
H 5 1.8 1 32 8 40
H 6 1.8 2 32 8 32
H 7 1.8 3 32 6 -40
H 8 1.8 4 32 6 -32
H 10 9.6 1 63 2 -62
H 6 2.3 10 120 2 27
H 12 9.6 14 77 3 62
H 8 2.3 12 120 4 -27
H 5 7.3 9 94 14 6
H 16 2.9 1 33 8 -150
H 7 7.3 11 94 16 -6
H 14 2.9 3 33 6 150
H 8 3.8 12 84 9 28
H 10 4.1 6 125 2 -134
H 6 3.8 10 84 11 -28
H 12 4.1 8 125 4 134
H 21 1.8 9 45 5 -120
H 22 1.8 10 45 6 -120
H 23 1.8 11 45 7 120
H 24 1.8 12 45 8 120
H 1 3.4 21 39 12 25
H 2 3.4 22 39 26 -178
H 3 3.4 23 39 10 -25
H 4 3.4 24 39 28 178
H 29 1.8 21 34 12 31
H 30 1.8 22 34 26 -176
H 31 1.8 23 34 10 -31
H 32 1.8 24 34 28 176
H 18 2.9 1 80 22 -42
H 17 2.9 21 48 25 -138
H 20 2.9 3 80 24 42
H 19 2.9 23 48 27 138
H 37 1.7 22 40 18 140
H 38 1.7 21 40 17 140
H 39 1.7 24 40 20 -140
H 40 1.7 23 40 19 -140
H 41 2.4 37 118 25 -28
H 42 2.4 38 118 28 69
H 43 2.4 39 118 27 28
H 44 2.4 40 118 26 -69
H 45 1.8 25 33 1 22
H 26 3.1 2 46 10 -104
H 47 1.8 27 33 3 -22
H 28 3.1 4 46 12 104
H 34 2.7 30 99 22 102
H 33 2.7 52 52 29 73
H 36 2.7 32 99 24 -102
H 35 2.7 50 52 31 -73
H 53 1.8 22 63 34 -161
H 54 1.8 21 63 33 -161
H 55 1.8 24 63 36 161
H 56 1.8 23 63 35 161
H 57 2.3 21 35 6 -4
H 22 3.0 26 86 13 -22
H 59 2.3 23 35 8 4
H 24 3.0 28 86 15 22
H 61 1.8 21 69 14 -28
H 62 1.8 22 69 13 -28
H 63 1.8 23 69 16 28
H 64 1.8 24 69 15 28
H 17 3.1 38 67 25 -18
H 18 3.1 37 67 16 -19
H 19 3.1 40 67 27 18
H 20 3.1 39 67 14 19
H 69 1.6 25 45 65 80
H 70 1.6 26 45 44 -33
H 71 1.6 27 45 67 -80
H 72 1.6 28 45 42 33
C 9 2.0 5 65 1 -24
C 10 2.0 6 65 14 3
C 11 2.0 7 65 3 24
C 12 2.0 8 65 16 -3
C 25 2.0 29 5 33 -170
C 26 2.0 30 5 34 -170
C 27 2.0 31 5 35 170
C 28 2.0 32 5 36 170
C 37 2.0 45 30 49 6
C 38 2.0 46 30 42 175
C 39 2.0 47 30 51 -6
C 40 2.0 48 30 44 -175
C 53 2.0 65 5 57 178
C 66 2.0 62 65 74 -48
C 55 2.0 67 5 59 -178
C 68 2.0 64 65 76 48
N 9 1.0 5 30 77 -1
N 10 1.0 6 30 78 -1
N 11 1.0 7 30 79 1
N 12 1.0 8 30 80 1
N 77 1.3 93 119 5 -4
N 14 1.0 78 33 94 -180
N 79 1.3 95 119 7 4
N 16 1.0 80 33 96 180
N 25 1.0 21 30 81 0
N 26 1.0 22 30 82 0
N 27 1.0 23 30 83 0
N 28 1.0 24 30 84 0
N 29 1.0 33 30 81 -3
N 30 1.0 34 30 82 -3
N 31 1.0 35 30 83 3
N 32 1.0 36 30 84 3
N 41 1.0 37 31 85 -10
N 42 1.0 38 31 86 -10
N 43 1.0 39 31 87 10
N 44 1.0 40 31 88 10
N 45 1.0 49 30 85 -3
N 50 1.0 56 88 2 102
N 47 1.0 51 30 87 3
N 52 1.0 54 88 4 -102
N 53 1.0 57 30 89 -2
N 54 1.0 58 30 33 -150
N 55 1.0 59 30 91 2
N 56 1.0 60 30 35 150
N 65 1.0 61 31 89 -3
N 66 1.0 62 31 90 -3
N 67 1.0 63 31 91 3
N 68 1.0 64 31 92 3
N 69 2.6 58 37 17 -55
N 70 2.6 61 11 57 -159
N 71 2.6 60 37 19 55
N 72 2.6 63 11 59 159
N 47 2.7 43 65 24 -36
N 48 2.7 44 65 23 -36
N 45 2.7 41 65 22 36
N 46 2.7 42 65 21 36
O 1 1.8 49 55 9 78
O 2 1.8 35 26 50 -80
O 3 1.8 51 55 11 -78
O 4 1.8 33 26 52 80
O 65 2.5 38 39 42 -139
O 66 2.5 37 39 41 -139
O 67 2.5 40 39 44 139
O 68 2.5 39 39 43 139
O 77 1.3 97 120 93 179
O 78 1.3 98 120 94 179
O 79 1.3 99 120 95 -179
O 80 1.3 100 120 96 -179
O 81 1.3 101 119 105 179
O 82 1.3 102 119 106 179
O 83 1.3 103 119 107 -179
O 84 1.3 104 119 108 -179
O 85 1.3 109 119 113 -180
O 114 2.3 2 35 50 145
O 87 1.3 111 119 115 180
O 116 2.3 4 35 52 -145
O 89 1.3 117 119 121 -179
O 90 1.3 122 122 66 1
O 91 1.3 119 119 123 179
O 92 1.3 124 122 68 -1
O 73 1.0 69 37 153 -5
O 74 1.0 70 37 154 -5
O 75 1.0 71 37 155 5
O 76 1.0 72 37 156 5
O 125 1.3 58 34 69 13
O 126 1.3 57 34 70 13
O 127 1.3 60 34 71 -13
O 128 1.3 59 34 72 -13
O 62 2.0 122 172 22 -5
O 126 1.3 61 42 8 -1
O 64 2.0 124 172 24 5
O 128 1.3 63 42 6 1
O 125 1.3 69 41 161 174
O 126 1.3 70 41 16 -8
O 127 1.3 71 41 163 -174
O 128 1.3 72 41 14 8
O 129 1.3 24 48 43 44
O 130 1.3 23 48 44 44
O 131 1.3 22 48 41 -44
O 132 1.3 21 48 42 -44
O 129 1.3 36 30 173 -171
O 130 1.3 35 30 174 -171
O 131 1.3 34 30 175 171
O 132 1.3 33 30 176 171
O 73 2.0 25 50 157 -176
O 130 1.3 74 36 48 46
O 75 2.0 27 50 159 176
O 132 1.3 76 36 46 -46 | U U U U H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_UH18C4N10O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14
_cell_length_b 14.07
_cell_length_c 15.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 100.7
_symmetry_Int_Tables_number 1
_chemical_formula_structural UH18C4N10O13
_chemical_formula_sum 'U4 H72 C16 N40 O52'
_cell_volume 2133.59
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.99 0.17 0.67 1.0
U U1 1 0.01 0.33 0.17 1.0
U U2 1 0.01 0.83 0.33 1.0
U U3 1 0.99 0.67 0.83 1.0
H H4 1 0.69 0.02 0.9 1.0
H H5 1 0.31 0.48 0.4 1.0
H H6 1 0.31 0.98 0.1 1.0
H H7 1 0.69 0.52 0.6 1.0
H H8 1 0.71 0.08 0.8 1.0
H H9 1 0.29 0.42 0.3 1.0
H H10 1 0.29 0.92 0.2 1.0
H H11 1 0.71 0.58 0.7 1.0
H H12 1 0.87 0.05 0.0 1.0
H H13 1 0.13 0.45 0.5 1.0
H H14 1 0.13 0.95 1.0 1.0
H H15 1 0.87 0.55 0.5 1.0
H H16 1 0.02 0.12 0.97 1.0
H H17 1 0.98 0.38 0.47 1.0
H H18 1 0.98 0.88 0.03 1.0
H H19 1 0.02 0.62 0.53 1.0
H H20 1 0.53 0.31 0.73 1.0
H H21 1 0.47 0.19 0.23 1.0
H H22 1 0.47 0.69 0.27 1.0
H H23 1 0.53 0.81 0.77 1.0
H H24 1 0.53 0.19 0.69 1.0
H H25 1 0.47 0.31 0.19 1.0
H H26 1 0.47 0.81 0.31 1.0
H H27 1 0.53 0.69 0.81 1.0
H H28 1 0.88 0.37 0.74 1.0
H H29 1 0.12 0.13 0.24 1.0
H H30 1 0.12 0.63 0.26 1.0
H H31 1 0.88 0.87 0.76 1.0
H H32 1 0.73 0.41 0.76 1.0
H H33 1 0.27 0.09 0.26 1.0
H H34 1 0.27 0.59 0.24 1.0
H H35 1 0.73 0.91 0.74 1.0
H H36 1 0.93 0.2 0.37 1.0
H H37 1 0.07 0.3 0.87 1.0
H H38 1 0.07 0.8 0.63 1.0
H H39 1 0.93 0.7 0.13 1.0
H H40 1 0.78 0.12 0.34 1.0
H H41 1 0.22 0.38 0.84 1.0
H H42 1 0.22 0.88 0.66 1.0
H H43 1 0.78 0.62 0.16 1.0
H H44 1 0.66 0.04 0.46 1.0
H H45 1 0.34 0.46 0.96 1.0
H H46 1 0.34 0.96 0.54 1.0
H H47 1 0.66 0.54 0.04 1.0
H H48 1 0.69 0.08 0.57 1.0
H H49 1 0.31 0.42 0.07 1.0
H H50 1 0.31 0.92 0.43 1.0
H H51 1 0.69 0.58 0.93 1.0
H H52 1 0.29 0.12 0.44 1.0
H H53 1 0.71 0.38 0.94 1.0
H H54 1 0.71 0.88 0.56 1.0
H H55 1 0.29 0.62 0.06 1.0
H H56 1 0.41 0.23 0.44 1.0
H H57 1 0.59 0.27 0.94 1.0
H H58 1 0.59 0.77 0.56 1.0
H H59 1 0.41 0.73 0.06 1.0
H H60 1 0.42 0.34 0.55 1.0
H H61 1 0.58 0.16 0.05 1.0
H H62 1 0.58 0.66 0.45 1.0
H H63 1 0.42 0.84 0.95 1.0
H H64 1 0.29 0.33 0.63 1.0
H H65 1 0.71 0.17 0.13 1.0
H H66 1 0.71 0.67 0.37 1.0
H H67 1 0.29 0.83 0.87 1.0
H H68 1 0.2 0.11 0.81 1.0
H H69 1 0.8 0.39 0.31 1.0
H H70 1 0.8 0.89 0.19 1.0
H H71 1 0.2 0.61 0.69 1.0
H H72 1 0.25 0.09 0.71 1.0
H H73 1 0.75 0.41 0.21 1.0
H H74 1 0.75 0.91 0.29 1.0
H H75 1 0.25 0.59 0.79 1.0
C C76 1 0.88 0.11 0.88 1.0
C C77 1 0.12 0.39 0.38 1.0
C C78 1 0.12 0.89 0.12 1.0
C C79 1 0.88 0.61 0.62 1.0
C C80 1 0.71 0.27 0.71 1.0
C C81 1 0.29 0.23 0.21 1.0
C C82 1 0.29 0.73 0.29 1.0
C C83 1 0.71 0.77 0.79 1.0
C C84 1 0.82 0.14 0.48 1.0
C C85 1 0.18 0.36 0.98 1.0
C C86 1 0.18 0.86 0.52 1.0
C C87 1 0.82 0.64 0.02 1.0
C C88 1 0.27 0.22 0.54 1.0
C C89 1 0.73 0.28 0.04 1.0
C C90 1 0.73 0.78 0.46 1.0
C C91 1 0.27 0.72 0.96 1.0
N N92 1 0.75 0.07 0.86 1.0
N N93 1 0.25 0.43 0.36 1.0
N N94 1 0.25 0.93 0.14 1.0
N N95 1 0.75 0.57 0.64 1.0
N N96 1 0.93 0.09 0.96 1.0
N N97 1 0.07 0.41 0.46 1.0
N N98 1 0.07 0.91 0.04 1.0
N N99 1 0.93 0.59 0.54 1.0
N N100 1 0.58 0.25 0.71 1.0
N N101 1 0.42 0.25 0.21 1.0
N N102 1 0.42 0.75 0.29 1.0
N N103 1 0.58 0.75 0.79 1.0
N N104 1 0.78 0.35 0.74 1.0
N N105 1 0.22 0.15 0.24 1.0
N N106 1 0.22 0.65 0.26 1.0
N N107 1 0.78 0.85 0.76 1.0
N N108 1 0.85 0.15 0.39 1.0
N N109 1 0.15 0.35 0.89 1.0
N N110 1 0.15 0.85 0.61 1.0
N N111 1 0.85 0.65 0.11 1.0
N N112 1 0.71 0.08 0.5 1.0
N N113 1 0.29 0.42 0.0 1.0
N N114 1 0.29 0.92 0.5 1.0
N N115 1 0.71 0.58 1.0 1.0
N N116 1 0.33 0.19 0.47 1.0
N N117 1 0.67 0.31 0.97 1.0
N N118 1 0.67 0.81 0.53 1.0
N N119 1 0.33 0.69 0.03 1.0
N N120 1 0.33 0.3 0.57 1.0
N N121 1 0.67 0.2 0.07 1.0
N N122 1 0.67 0.7 0.43 1.0
N N123 1 0.33 0.8 0.93 1.0
N N124 1 0.35 0.11 0.94 1.0
N N125 1 0.65 0.39 0.44 1.0
N N126 1 0.65 0.89 0.06 1.0
N N127 1 0.35 0.61 0.56 1.0
N N128 1 0.47 0.98 0.7 1.0
N N129 1 0.53 0.52 0.2 1.0
N N130 1 0.53 0.02 0.3 1.0
N N131 1 0.47 0.48 0.8 1.0
O O132 1 0.92 0.04 0.66 1.0
O O133 1 0.08 0.46 0.16 1.0
O O134 1 0.08 0.96 0.34 1.0
O O135 1 0.92 0.54 0.84 1.0
O O136 1 0.06 0.3 0.68 1.0
O O137 1 0.94 0.2 0.18 1.0
O O138 1 0.94 0.7 0.32 1.0
O O139 1 0.06 0.8 0.82 1.0
O O140 1 0.95 0.16 0.82 1.0
O O141 1 0.05 0.34 0.32 1.0
O O142 1 0.05 0.84 0.18 1.0
O O143 1 0.95 0.66 0.68 1.0
O O144 1 0.77 0.2 0.69 1.0
O O145 1 0.23 0.3 0.19 1.0
O O146 1 0.23 0.8 0.31 1.0
O O147 1 0.77 0.7 0.81 1.0
O O148 1 0.91 0.19 0.53 1.0
O O149 1 0.09 0.31 0.03 1.0
O O150 1 0.09 0.81 0.47 1.0
O O151 1 0.91 0.69 0.97 1.0
O O152 1 0.17 0.16 0.57 1.0
O O153 1 0.83 0.34 0.07 1.0
O O154 1 0.83 0.84 0.43 1.0
O O155 1 0.17 0.66 0.93 1.0
O O156 1 0.19 0.12 0.74 1.0
O O157 1 0.81 0.38 0.24 1.0
O O158 1 0.81 0.88 0.26 1.0
O O159 1 0.19 0.62 0.76 1.0
O O160 1 0.42 0.17 0.9 1.0
O O161 1 0.58 0.33 0.4 1.0
O O162 1 0.58 0.83 0.1 1.0
O O163 1 0.42 0.67 0.6 1.0
O O164 1 0.4 0.08 0.02 1.0
O O165 1 0.6 0.42 0.52 1.0
O O166 1 0.6 0.92 0.98 1.0
O O167 1 0.4 0.58 0.48 1.0
O O168 1 0.24 0.07 0.92 1.0
O O169 1 0.76 0.43 0.42 1.0
O O170 1 0.76 0.93 0.08 1.0
O O171 1 0.24 0.57 0.58 1.0
O O172 1 0.4 0.92 0.75 1.0
O O173 1 0.6 0.58 0.25 1.0
O O174 1 0.6 0.08 0.25 1.0
O O175 1 0.4 0.42 0.75 1.0
O O176 1 0.59 0.98 0.68 1.0
O O177 1 0.41 0.52 0.18 1.0
O O178 1 0.41 0.02 0.32 1.0
O O179 1 0.59 0.48 0.82 1.0
O O180 1 0.41 0.04 0.66 1.0
O O181 1 0.59 0.46 0.16 1.0
O O182 1 0.59 0.96 0.34 1.0
O O183 1 0.41 0.54 0.84 1.0
| U U U U H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 132 o o o 0 136 + o o 1 137 - o o 1 133 o o o 2 138 - o o 2 134 o o o 3 135 o o o 3 139 + o o 4 92 o o o 5 93 o o o 6 94 o o o 7 95 o o o 8 92 o o o 9 93 o o o 10 94 o o o 11 95 o o o 12 96 o o - 13 97 o o o 14 98 o o + 15 99 o o o 16 96 - o o 17 97 + o o 18 98 + o o 19 99 - o o 20 100 o o o 21 101 o o o 22 102 o o o 23 103 o o o 24 100 o o o 25 101 o o o 26 102 o o o 27 103 o o o 28 104 o o o 29 105 o o o 30 106 o o o 31 107 o o o 32 104 o o o 33 105 o o o 34 106 o o o 35 107 o o o 36 108 o o o 37 109 o o o 38 110 o o o 39 111 o o o 40 108 o o o 41 109 o o o 42 110 o o o 43 111 o o o 44 112 o o o 45 113 o o + 46 114 o o o 47 115 o o - 48 112 o o o 49 113 o o o 50 114 o o o 51 115 o o o 52 116 o o o 53 117 o o o 54 118 o o o 55 119 o o o 56 116 o o o 57 117 o o o 58 118 o o o 59 119 o o o 60 120 o o o 61 121 o o o 62 122 o o o 63 123 o o o 64 120 o o o 65 121 o o o 66 122 o o o 67 123 o o o 68 156 o o o 69 157 o o o 70 158 o o o 71 159 o o o 72 156 o o o 73 157 o o o 74 158 o o o 75 159 o o o 76 92 o o o 76 96 o o o 76 140 o o o 77 141 o o o 77 97 o o o 77 93 o o o 78 142 o o o 78 98 o o o 78 94 o o o 79 95 o o o 79 99 o o o 79 143 o o o 80 100 o o o 80 144 o o o 80 104 o o o 81 105 o o o 81 145 o o o 81 101 o o o 82 106 o o o 82 146 o o o 82 102 o o o 83 103 o o o 83 147 o o o 83 107 o o o 84 112 o o o 84 108 o o o 84 148 o o o 85 109 o o o 85 149 o o + 85 113 o o + 86 150 o o o 86 110 o o o 86 114 o o o 87 115 o o - 87 151 o o - 87 111 o o o 88 152 o o o 88 116 o o o 88 120 o o o 89 121 o o o 89 117 o o - 89 153 o o o 90 122 o o o 90 118 o o o 90 154 o o o 91 155 o o o 91 119 o o + 91 123 o o o 124 168 o o o 124 164 o o + 124 160 o o o 125 161 o o o 125 165 o o o 125 169 o o o 126 162 o o o 126 166 o o - 126 170 o o o 127 171 o o o 127 167 o o o 127 163 o o o 128 172 o o o 128 180 o + o 128 176 o o o 129 177 o o o 129 181 o o o 129 173 o o o 130 178 o o o 130 182 o - o 130 174 o o o 131 175 o o o 131 183 o o o 131 179 o o o | data_UH18C4N10O13
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 10.14
_cell_length_b 15.23
_cell_length_c 14.07
_cell_angle_alpha 90.0
_cell_angle_beta 100.7
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural UH18C4N10O13
_chemical_formula_sum 'U4 H72 C16 N40 O52'
_cell_volume 2133.59
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 4 0.01 0.67 0.83 1.0
H H1 4 0.02 0.03 0.12 1.0
H H2 4 0.07 0.13 0.3 1.0
H H3 4 0.12 0.74 0.63 1.0
H H4 4 0.13 0.0 0.95 1.0
H H5 4 0.2 0.19 0.11 1.0
H H6 4 0.22 0.16 0.38 1.0
H H7 4 0.25 0.21 0.59 1.0
H H8 4 0.27 0.74 0.09 1.0
H H9 4 0.29 0.56 0.12 1.0
H H10 4 0.29 0.13 0.83 1.0
H H11 4 0.29 0.7 0.42 1.0
H H12 4 0.31 0.6 0.48 1.0
H H13 4 0.31 0.57 0.92 1.0
H H14 4 0.34 0.04 0.46 1.0
H H15 4 0.41 0.56 0.23 1.0
H H16 4 0.42 0.05 0.84 1.0
H H17 4 0.47 0.73 0.69 1.0
H H18 4 0.47 0.69 0.81 1.0
C C19 4 0.12 0.62 0.39 1.0
C C20 4 0.18 0.02 0.36 1.0
C C21 4 0.27 0.04 0.72 1.0
C C22 4 0.29 0.71 0.73 1.0
N N23 4 0.07 0.54 0.41 1.0
N N24 4 0.15 0.11 0.35 1.0
N N25 4 0.22 0.74 0.65 1.0
N N26 4 0.25 0.64 0.43 1.0
N N27 4 0.29 0.5 0.92 1.0
N N28 4 0.33 0.07 0.8 1.0
N N29 4 0.33 0.53 0.19 1.0
N N30 4 0.35 0.06 0.11 1.0
N N31 4 0.42 0.71 0.75 1.0
N N32 4 0.47 0.2 0.48 1.0
O O33 4 0.05 0.68 0.34 1.0
O O34 4 0.06 0.18 0.8 1.0
O O35 4 0.08 0.66 0.96 1.0
O O36 4 0.09 0.53 0.81 1.0
O O37 4 0.17 0.07 0.66 1.0
O O38 4 0.19 0.24 0.62 1.0
O O39 4 0.23 0.69 0.8 1.0
O O40 4 0.24 0.08 0.07 1.0
O O41 4 0.4 0.25 0.42 1.0
O O42 4 0.4 0.52 0.58 1.0
O O43 4 0.41 0.68 0.02 1.0
O O44 4 0.41 0.16 0.54 1.0
O O45 4 0.42 0.1 0.17 1.0
| P2_1/c
O (4e) O
O (4e) O=[U]
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
N (4e) [C]N
N (4e) [C]N
N (4e) [C]N
N (4e) [C]N
N (4e) [C]N
N (4e) [C]N
N (4e) [C]N
N (4e) [C]N
O (4e) [H].[H].O=[U]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
H (4e) [NH]
O (4e) [N]=O
O (4e) [N]=O
O (4e) [N]=O
O (4e) [N]=O
C (4e) [N]C(=O)[N]
C (4e) [N]C(=O)[N]
C (4e) [N]C(=O)[N]
C (4e) [N]C(=O)[N]
O (4e) [N][O]
O (4e) [N][O]
H (4e) [OH]
H (4e) [OH]
N (4e) [O]N(=O)=O
N (4e) [O]N(=O)=O
U (4e) [O][U]([O])([O])([O])([O])[O].[O] | C16H72N40O52U4 |
Cu Cu Cu Cu H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C N N N N N N N N N N N N O O O O O O O O O O O O O O O O O O O O O O O O 8.97 9.25 11.48 90 90 90 | 9.0 9.2 11.5
90 90 90
Cu
0.50 0.50 0.50
Cu
0.50 0.50 1.00
Cu
0.00 0.00 1.00
Cu
1.00 1.00 0.50
H
0.19 0.66 0.46
H
0.81 0.34 0.96
H
0.31 0.16 0.96
H
0.69 0.84 0.46
H
0.51 0.58 0.75
H
0.49 0.42 0.25
H
0.99 0.08 0.25
H
0.01 0.92 0.75
H
0.63 0.19 0.52
H
0.37 0.81 0.02
H
0.87 0.69 0.02
H
0.13 0.31 0.52
H
0.58 0.80 0.80
H
0.42 0.20 0.30
H
0.92 0.30 0.30
H
0.08 0.70 0.80
H
0.45 0.80 0.69
H
0.55 0.20 0.19
H
0.05 0.30 0.19
H
0.95 0.70 0.69
H
0.67 0.02 0.87
H
0.33 0.98 0.37
H
0.83 0.52 0.37
H
0.17 0.48 0.87
H
0.58 0.18 0.82
H
0.42 0.82 0.32
H
0.92 0.68 0.32
H
0.08 0.32 0.82
H
0.34 0.01 0.63
H
0.66 0.99 0.13
H
0.16 0.51 0.13
H
0.84 0.49 0.63
H
0.41 0.18 0.67
H
0.59 0.82 0.17
H
0.09 0.68 0.17
H
0.91 0.32 0.67
C
0.26 0.72 0.53
C
0.74 0.28 0.03
C
0.24 0.22 0.03
C
0.76 0.78 0.53
C
0.51 0.46 0.75
C
0.49 0.54 0.25
C
0.99 0.96 0.25
C
0.01 0.04 0.75
C
0.70 0.26 0.46
C
0.30 0.74 0.96
C
0.80 0.76 0.96
C
0.20 0.24 0.46
C
0.51 1.00 0.75
C
0.49 0.00 0.25
C
0.99 0.50 0.25
C
0.01 0.50 0.75
N
0.52 0.86 0.74
N
0.48 0.14 0.24
N
0.98 0.36 0.24
N
0.02 0.64 0.74
N
0.60 0.08 0.82
N
0.40 0.92 0.32
N
0.90 0.58 0.32
N
0.10 0.42 0.82
N
0.41 0.07 0.68
N
0.59 0.93 0.18
N
0.09 0.57 0.18
N
0.91 0.43 0.68
O
0.38 0.65 0.57
O
0.62 0.35 0.07
O
0.12 0.15 0.07
O
0.88 0.85 0.57
O
0.22 0.84 0.56
O
0.78 0.16 0.06
O
0.28 0.34 0.06
O
0.72 0.66 0.56
O
0.50 0.39 0.65
O
0.50 0.61 0.15
O
0.00 0.89 0.15
O
1.00 0.11 0.65
O
0.51 0.39 0.84
O
0.49 0.61 0.34
O
0.99 0.89 0.34
O
0.01 0.11 0.84
O
0.66 0.39 0.44
O
0.34 0.61 0.94
O
0.84 0.89 0.94
O
0.16 0.11 0.44
O
0.82 0.20 0.42
O
0.18 0.80 0.92
O
0.68 0.70 0.92
O
0.32 0.30 0.42 | mb-mp-gap-000738 | Cu
Cu 1 5.7
Cu 2 6.4 1 90
Cu 1 6.4 2 90 3 180
H 1 3.2 2 98 4 -106
H 2 3.2 1 83 3 106
H 3 3.2 2 18 6 -16
H 4 3.2 1 18 5 -16
H 1 2.9 2 14 6 -112
H 1 3.0 5 89 8 -96
H 10 5.5 1 97 8 95
H 5 4.4 9 78 1 -174
H 1 3.1 10 82 9 -43
H 10 4.5 5 77 8 -82
H 14 4.6 10 66 8 72
H 5 3.4 1 69 13 11
H 9 2.3 2 88 8 -29
H 10 2.3 13 53 1 -125
H 11 2.3 13 53 10 52
H 12 2.3 5 66 9 -43
H 17 1.8 9 65 8 55
H 18 1.8 10 65 19 -55
H 18 3.7 16 64 10 -82
H 4 3.5 17 43 8 -102
H 6 3.3 7 51 13 -57
H 5 3.3 8 51 21 107
H 19 2.3 8 1 1 -168
H 20 2.3 7 1 2 -168
H 25 1.8 7 51 6 -57
H 26 1.8 8 51 5 -57
H 27 1.8 8 62 15 46
H 28 1.8 7 62 16 46
H 13 3.4 29 62 16 -48
H 14 3.4 30 62 15 -48
H 23 2.3 10 53 14 -4
H 24 2.3 27 44 9 49
H 33 1.8 29 35 13 -62
H 34 1.8 30 35 14 -62
H 35 1.8 14 67 5 52
H 36 1.8 13 67 6 52
C 5 1.1 21 8 30 -82
C 22 2.6 19 66 10 101
C 23 2.6 35 75 22 -47
C 8 1.1 24 8 31 82
C 9 1.1 29 18 37 -2
C 10 1.1 30 18 38 -2
C 31 2.8 4 52 34 45
C 32 2.8 3 52 33 45
C 13 1.1 19 16 27 5
C 20 2.7 28 71 2 -18
C 17 2.7 24 64 2 56
C 16 1.1 18 16 37 -78
C 21 2.0 17 64 50 97
C 22 2.0 18 64 13 87
C 31 2.0 27 64 19 7
C 32 2.0 28 64 20 7
N 21 1.0 17 30 53 1
N 22 1.0 18 30 54 1
N 19 1.0 55 34 27 173
N 20 1.0 56 34 28 173
N 25 1.0 29 30 37 -6
N 26 1.0 30 30 38 -6
N 27 1.0 31 30 55 -2
N 28 1.0 32 30 56 -2
N 37 1.0 33 29 61 -1
N 38 1.0 34 29 62 -1
N 39 1.0 35 29 23 10
N 40 1.0 36 29 24 10
O 41 1.3 1 30 21 -17
O 42 1.3 22 50 10 -30
O 43 1.3 23 50 35 -159
O 44 1.3 4 30 24 17
O 41 1.3 5 120 69 -180
O 42 1.3 70 123 22 2
O 43 1.3 35 29 71 -156
O 44 1.3 36 29 8 43
O 45 1.3 1 37 9 178
O 46 1.3 10 119 38 40
O 39 2.1 67 160 14 137
O 40 2.1 68 160 49 118
O 45 1.3 29 42 2 -9
O 46 1.3 30 42 1 -9
O 47 1.3 31 42 4 9
O 48 1.3 32 42 3 9
O 49 1.3 1 31 13 176
O 50 1.3 2 31 28 -14
O 51 1.3 17 85 24 82
O 52 1.3 16 118 33 69
O 49 1.3 19 39 13 24
O 50 1.3 20 39 86 -171
O 51 1.3 17 39 87 171
O 52 1.3 18 39 16 -24 | Cu Cu Cu Cu H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C N N N N N N N N N N N N O O O O O O O O O O O O O O O O O O O O O O O O | data_CuH9C4(NO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97
_cell_length_b 9.25
_cell_length_c 11.48
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH9C4(NO2)3
_chemical_formula_sum 'Cu4 H36 C16 N12 O24'
_cell_volume 952.66
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.5 0.5 0.5 1.0
Cu Cu1 1 0.5 0.5 1.0 1.0
Cu Cu2 1 0.0 0.0 1.0 1.0
Cu Cu3 1 1.0 1.0 0.5 1.0
H H4 1 0.19 0.66 0.46 1.0
H H5 1 0.81 0.34 0.96 1.0
H H6 1 0.31 0.16 0.96 1.0
H H7 1 0.69 0.84 0.46 1.0
H H8 1 0.51 0.58 0.75 1.0
H H9 1 0.49 0.42 0.25 1.0
H H10 1 0.99 0.08 0.25 1.0
H H11 1 0.01 0.92 0.75 1.0
H H12 1 0.63 0.19 0.52 1.0
H H13 1 0.37 0.81 0.02 1.0
H H14 1 0.87 0.69 0.02 1.0
H H15 1 0.13 0.31 0.52 1.0
H H16 1 0.58 0.8 0.8 1.0
H H17 1 0.42 0.2 0.3 1.0
H H18 1 0.92 0.3 0.3 1.0
H H19 1 0.08 0.7 0.8 1.0
H H20 1 0.45 0.8 0.69 1.0
H H21 1 0.55 0.2 0.19 1.0
H H22 1 0.05 0.3 0.19 1.0
H H23 1 0.95 0.7 0.69 1.0
H H24 1 0.67 0.02 0.87 1.0
H H25 1 0.33 0.98 0.37 1.0
H H26 1 0.83 0.52 0.37 1.0
H H27 1 0.17 0.48 0.87 1.0
H H28 1 0.58 0.18 0.82 1.0
H H29 1 0.42 0.82 0.32 1.0
H H30 1 0.92 0.68 0.32 1.0
H H31 1 0.08 0.32 0.82 1.0
H H32 1 0.34 0.01 0.63 1.0
H H33 1 0.66 0.99 0.13 1.0
H H34 1 0.16 0.51 0.13 1.0
H H35 1 0.84 0.49 0.63 1.0
H H36 1 0.41 0.18 0.67 1.0
H H37 1 0.59 0.82 0.17 1.0
H H38 1 0.09 0.68 0.17 1.0
H H39 1 0.91 0.32 0.67 1.0
C C40 1 0.26 0.72 0.53 1.0
C C41 1 0.74 0.28 0.03 1.0
C C42 1 0.24 0.22 0.03 1.0
C C43 1 0.76 0.78 0.53 1.0
C C44 1 0.51 0.46 0.75 1.0
C C45 1 0.49 0.54 0.25 1.0
C C46 1 0.99 0.96 0.25 1.0
C C47 1 0.01 0.04 0.75 1.0
C C48 1 0.7 0.26 0.46 1.0
C C49 1 0.3 0.74 0.96 1.0
C C50 1 0.8 0.76 0.96 1.0
C C51 1 0.2 0.24 0.46 1.0
C C52 1 0.51 1.0 0.75 1.0
C C53 1 0.49 0.0 0.25 1.0
C C54 1 0.99 0.5 0.25 1.0
C C55 1 0.01 0.5 0.75 1.0
N N56 1 0.52 0.86 0.74 1.0
N N57 1 0.48 0.14 0.24 1.0
N N58 1 0.98 0.36 0.24 1.0
N N59 1 0.02 0.64 0.74 1.0
N N60 1 0.6 0.08 0.82 1.0
N N61 1 0.4 0.92 0.32 1.0
N N62 1 0.9 0.58 0.32 1.0
N N63 1 0.1 0.42 0.82 1.0
N N64 1 0.41 0.07 0.68 1.0
N N65 1 0.59 0.93 0.18 1.0
N N66 1 0.09 0.57 0.18 1.0
N N67 1 0.91 0.43 0.68 1.0
O O68 1 0.38 0.65 0.57 1.0
O O69 1 0.62 0.35 0.07 1.0
O O70 1 0.12 0.15 0.07 1.0
O O71 1 0.88 0.85 0.57 1.0
O O72 1 0.22 0.84 0.56 1.0
O O73 1 0.78 0.16 0.06 1.0
O O74 1 0.28 0.34 0.06 1.0
O O75 1 0.72 0.66 0.56 1.0
O O76 1 0.5 0.39 0.65 1.0
O O77 1 0.5 0.61 0.15 1.0
O O78 1 0.0 0.89 0.15 1.0
O O79 1 1.0 0.11 0.65 1.0
O O80 1 0.51 0.39 0.84 1.0
O O81 1 0.49 0.61 0.34 1.0
O O82 1 0.99 0.89 0.34 1.0
O O83 1 0.01 0.11 0.84 1.0
O O84 1 0.66 0.39 0.44 1.0
O O85 1 0.34 0.61 0.94 1.0
O O86 1 0.84 0.89 0.94 1.0
O O87 1 0.16 0.11 0.44 1.0
O O88 1 0.82 0.2 0.42 1.0
O O89 1 0.18 0.8 0.92 1.0
O O90 1 0.68 0.7 0.92 1.0
O O91 1 0.32 0.3 0.42 1.0
| Cu Cu Cu Cu H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C N N N N N N N N N N N N O O O O O O O O O O O O O O O O O O O O O O O O 0 81 o o o 0 68 o o o 0 84 o o o 0 76 o o o 1 85 o o o 1 77 o o + 1 80 o o o 1 69 o o + 2 86 - - o 2 78 o - + 2 83 o o o 2 70 o o + 3 82 o o o 3 71 o o o 3 87 + + o 3 79 o + o 4 40 o o o 5 41 o o + 6 42 o o + 7 43 o o o 8 44 o o o 9 45 o o o 10 46 o - o 11 47 o + o 12 48 o o o 13 49 o o - 14 50 o o - 15 51 o o o 16 56 o o o 17 57 o o o 18 58 o o o 19 59 o o o 20 56 o o o 21 57 o o o 22 58 - o o 23 59 + o o 24 60 o o o 25 61 o o o 26 62 o o o 27 63 o o o 28 60 o o o 29 61 o o o 30 62 o o o 31 63 o o o 32 64 o o o 33 65 o o o 34 66 o o o 35 67 o o o 36 64 o o o 37 65 o o o 38 66 o o o 39 67 o o o 40 72 o o o 40 68 o o o 41 69 o o o 41 73 o o o 42 70 o o o 42 74 o o o 43 75 o o o 43 71 o o o 44 76 o o o 44 80 o o o 45 81 o o o 45 77 o o o 46 82 o o o 46 78 + o o 47 79 - o o 47 83 o o o 48 84 o o o 48 88 o o o 49 89 o o o 49 85 o o o 50 90 o o o 50 86 o o o 51 87 o o o 51 91 o o o 52 64 o + o 52 56 o o o 52 60 o + o 53 61 o - o 53 57 o o o 53 65 o - o 54 58 o o o 54 62 o o o 54 66 + o o 55 67 - o o 55 63 o o o 55 59 o o o | data_CuH9C4(NO2)3
_symmetry_space_group_name_H-M Pna2_1
_cell_length_a 8.97
_cell_length_b 9.25
_cell_length_c 11.48
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 33
_chemical_formula_structural CuH9C4(NO2)3
_chemical_formula_sum 'Cu4 H36 C16 N12 O24'
_cell_volume 952.66
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 4 0.0 0.0 1.0 1.0
H H1 4 0.01 0.92 0.75 1.0
H H2 4 0.05 0.3 0.19 1.0
H H3 4 0.08 0.32 0.82 1.0
H H4 4 0.08 0.7 0.8 1.0
H H5 4 0.09 0.68 0.17 1.0
H H6 4 0.13 0.31 0.52 1.0
H H7 4 0.16 0.51 0.13 1.0
H H8 4 0.17 0.48 0.87 1.0
H H9 4 0.19 0.66 0.46 1.0
C C10 4 0.01 0.04 0.75 1.0
C C11 4 0.01 0.5 0.75 1.0
C C12 4 0.2 0.24 0.46 1.0
C C13 4 0.24 0.22 0.03 1.0
N N14 4 0.02 0.64 0.74 1.0
N N15 4 0.09 0.57 0.18 1.0
N N16 4 0.1 0.42 0.82 1.0
O O17 4 0.0 0.89 0.15 1.0
O O18 4 0.01 0.11 0.84 1.0
O O19 4 0.12 0.15 0.07 1.0
O O20 4 0.16 0.11 0.44 1.0
O O21 4 0.18 0.8 0.92 1.0
O O22 4 0.22 0.84 0.56 1.0
| Pna2_1
H (4a) [CH]
H (4a) [CH]
H (4a) [CH]
O (4a) [C]=O
O (4a) [C]=O
O (4a) [C]=O
O (4a) [C]=O
O (4a) [C]=O
O (4a) [C]=O
N (4a) [C]N
N (4a) [C]N
N (4a) [C]N
H (4a) [NH]
H (4a) [NH]
H (4a) [NH]
H (4a) [NH]
H (4a) [NH]
H (4a) [NH]
C (4a) [N]C(=[N])[N]
C (4a) [O]C=O
C (4a) [O]C=O
C (4a) [O]C=O
Cu (4a) [O][Cu]([O])([O])[O].[O].[O] | C16H36Cu4N12O24 |
Sb Sb Sb Sb Sb Sb Sb Sb H H H H C C C C S S S S Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O O O O O O O O O O O O O O O O O O F F F F F F F F F F F F 9.62 10.02 17.82 90 103 90 | 9.6 10.0 17.8
90 103 90
Sb
0.24 0.72 0.46
Sb
0.74 0.78 0.96
Sb
0.76 0.28 0.54
Sb
0.26 0.22 0.04
Sb
0.19 0.95 0.33
Sb
0.69 0.55 0.83
Sb
0.81 0.05 0.67
Sb
0.31 0.45 0.17
H
0.22 0.99 0.49
H
0.72 0.51 0.99
H
0.78 0.01 0.51
H
0.28 0.49 0.01
C
0.79 0.71 0.32
C
0.29 0.79 0.82
C
0.21 0.29 0.68
C
0.71 0.21 0.18
S
0.89 0.84 0.39
S
0.39 0.66 0.89
S
0.11 0.16 0.61
S
0.61 0.34 0.11
Cl
0.08 0.94 0.20
Cl
0.58 0.56 0.70
Cl
0.92 0.06 0.80
Cl
0.42 0.44 0.30
Cl
0.23 0.74 0.59
Cl
0.73 0.76 0.09
Cl
0.77 0.26 0.41
Cl
0.27 0.24 0.91
Cl
0.14 0.18 0.35
Cl
0.64 0.32 0.85
Cl
0.86 0.82 0.65
Cl
0.36 0.68 0.15
Cl
0.48 0.70 0.48
Cl
0.98 0.80 0.98
Cl
0.52 0.30 0.52
Cl
0.02 0.20 0.02
Cl
0.17 0.49 0.44
Cl
0.67 0.01 0.94
Cl
0.83 0.51 0.56
Cl
0.33 0.99 0.06
Cl
0.43 0.98 0.32
Cl
0.93 0.52 0.82
Cl
0.57 0.02 0.68
Cl
0.07 0.48 0.18
O
0.20 0.76 0.35
O
0.70 0.74 0.85
O
0.80 0.24 0.65
O
0.30 0.26 0.15
O
0.24 0.93 0.45
O
0.74 0.57 0.95
O
0.76 0.07 0.55
O
0.26 0.43 0.05
O
1.00 0.75 0.45
O
0.50 0.75 0.95
O
0.00 0.25 0.55
O
0.50 0.25 0.05
O
0.96 0.93 0.35
O
0.46 0.57 0.85
O
0.04 0.07 0.65
O
0.54 0.43 0.15
O
0.78 0.90 0.43
O
0.28 0.60 0.93
O
0.22 0.10 0.57
O
0.72 0.40 0.07
F
0.88 0.65 0.28
F
0.38 0.85 0.78
F
0.12 0.35 0.72
F
0.62 0.15 0.22
F
0.73 0.62 0.36
F
0.23 0.88 0.86
F
0.27 0.38 0.64
F
0.77 0.12 0.14
F
0.69 0.78 0.27
F
0.19 0.72 0.77
F
0.31 0.22 0.73
F
0.81 0.28 0.23 | mb-mp-gap-000740 | Sb
Sb 1 9.1
Sb 1 6.6 2 68
Sb 1 9.1 3 69 2 -180
Sb 1 3.2 3 128 4 -60
Sb 2 3.2 3 16 1 93
Sb 3 3.2 6 75 1 -141
Sb 4 3.2 1 16 5 44
H 1 2.8 5 56 6 47
H 2 2.8 6 56 7 -58
H 3 2.8 7 56 8 -47
H 4 2.8 8 56 5 58
C 8 5.4 3 53 5 64
C 2 4.5 6 70 10 -109
C 6 5.4 14 67 1 -59
C 4 4.5 8 70 12 109
S 13 1.9 3 97 5 94
S 14 1.9 2 48 6 68
S 15 1.9 1 97 7 -94
S 16 1.9 4 48 8 -68
Cl 5 2.3 1 128 9 -157
Cl 6 2.3 18 95 15 48
Cl 7 2.3 3 128 11 157
Cl 8 2.3 20 95 13 -48
Cl 1 2.3 9 73 22 41
Cl 13 4.0 20 55 12 -63
Cl 3 2.3 11 73 24 -41
Cl 15 4.0 18 55 10 63
Cl 24 3.9 19 35 8 -28
Cl 6 2.3 10 74 22 -66
Cl 22 3.9 17 35 6 28
Cl 8 2.3 12 74 24 66
Cl 1 2.3 25 96 9 98
Cl 2 2.3 10 99 6 -95
Cl 3 2.3 27 96 11 -98
Cl 4 2.3 12 99 8 95
Cl 1 2.3 25 98 33 100
Cl 30 3.6 23 62 28 31
Cl 3 2.3 27 98 35 -100
Cl 32 3.6 21 62 26 -31
Cl 5 2.3 21 99 9 -160
Cl 6 2.3 30 96 22 -100
Cl 7 2.3 23 99 11 160
Cl 8 2.3 32 96 24 100
O 5 2.0 1 35 21 -18
O 6 2.0 2 35 22 18
O 7 2.0 3 35 23 18
O 8 2.0 4 35 24 -18
O 9 1.0 1 38 5 -21
O 10 1.0 2 38 6 21
O 11 1.0 3 38 7 21
O 12 1.0 4 38 8 -21
O 17 1.5 13 105 39 44
O 18 1.5 2 29 14 -87
O 19 1.5 15 105 37 -44
O 20 1.5 4 29 16 87
O 17 1.5 53 113 13 -114
O 18 1.5 6 30 54 -171
O 19 1.5 55 113 15 114
O 20 1.5 8 30 56 171
O 17 1.4 53 114 57 -132
O 18 1.4 54 114 58 132
O 19 1.4 55 114 59 132
O 20 1.4 56 114 60 -132
F 13 1.3 17 110 57 58
F 14 1.3 18 110 58 -58
F 15 1.3 19 110 59 -58
F 16 1.3 20 110 60 58
F 13 1.3 65 110 17 -120
F 14 1.3 66 110 18 120
F 15 1.3 67 110 19 120
F 16 1.3 68 110 20 -120
F 13 1.3 65 110 69 -121
F 14 1.3 66 110 70 121
F 15 1.3 67 110 71 121
F 16 1.3 68 110 72 -121 | Sb Sb Sb Sb Sb Sb Sb Sb H H H H C C C C S S S S Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O O O O O O O O O O O O O O O O O O F F F F F F F F F F F F | data_Sb2HCSCl6O5F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62
_cell_length_b 10.02
_cell_length_c 17.82
_cell_angle_alpha 90.0
_cell_angle_beta 103.19
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2HCSCl6O5F3
_chemical_formula_sum 'Sb8 H4 C4 S4 Cl24 O20 F12'
_cell_volume 1673.86
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.24 0.72 0.46 1.0
Sb Sb1 1 0.74 0.78 0.96 1.0
Sb Sb2 1 0.76 0.28 0.54 1.0
Sb Sb3 1 0.26 0.22 0.04 1.0
Sb Sb4 1 0.19 0.95 0.33 1.0
Sb Sb5 1 0.69 0.55 0.83 1.0
Sb Sb6 1 0.81 0.05 0.67 1.0
Sb Sb7 1 0.31 0.45 0.17 1.0
H H8 1 0.22 0.99 0.49 1.0
H H9 1 0.72 0.51 0.99 1.0
H H10 1 0.78 0.01 0.51 1.0
H H11 1 0.28 0.49 0.01 1.0
C C12 1 0.79 0.71 0.32 1.0
C C13 1 0.29 0.79 0.82 1.0
C C14 1 0.21 0.29 0.68 1.0
C C15 1 0.71 0.21 0.18 1.0
S S16 1 0.89 0.84 0.39 1.0
S S17 1 0.39 0.66 0.89 1.0
S S18 1 0.11 0.16 0.61 1.0
S S19 1 0.61 0.34 0.11 1.0
Cl Cl20 1 0.08 0.94 0.2 1.0
Cl Cl21 1 0.58 0.56 0.7 1.0
Cl Cl22 1 0.92 0.06 0.8 1.0
Cl Cl23 1 0.42 0.44 0.3 1.0
Cl Cl24 1 0.23 0.74 0.59 1.0
Cl Cl25 1 0.73 0.76 0.09 1.0
Cl Cl26 1 0.77 0.26 0.41 1.0
Cl Cl27 1 0.27 0.24 0.91 1.0
Cl Cl28 1 0.14 0.18 0.35 1.0
Cl Cl29 1 0.64 0.32 0.85 1.0
Cl Cl30 1 0.86 0.82 0.65 1.0
Cl Cl31 1 0.36 0.68 0.15 1.0
Cl Cl32 1 0.48 0.7 0.48 1.0
Cl Cl33 1 0.98 0.8 0.98 1.0
Cl Cl34 1 0.52 0.3 0.52 1.0
Cl Cl35 1 0.02 0.2 0.02 1.0
Cl Cl36 1 0.17 0.49 0.44 1.0
Cl Cl37 1 0.67 0.01 0.94 1.0
Cl Cl38 1 0.83 0.51 0.56 1.0
Cl Cl39 1 0.33 0.99 0.06 1.0
Cl Cl40 1 0.43 0.98 0.32 1.0
Cl Cl41 1 0.93 0.52 0.82 1.0
Cl Cl42 1 0.57 0.02 0.68 1.0
Cl Cl43 1 0.07 0.48 0.18 1.0
O O44 1 0.2 0.76 0.35 1.0
O O45 1 0.7 0.74 0.85 1.0
O O46 1 0.8 0.24 0.65 1.0
O O47 1 0.3 0.26 0.15 1.0
O O48 1 0.24 0.93 0.45 1.0
O O49 1 0.74 0.57 0.95 1.0
O O50 1 0.76 0.07 0.55 1.0
O O51 1 0.26 0.43 0.05 1.0
O O52 1 1.0 0.75 0.45 1.0
O O53 1 0.5 0.75 0.95 1.0
O O54 1 0.0 0.25 0.55 1.0
O O55 1 0.5 0.25 0.05 1.0
O O56 1 0.96 0.93 0.35 1.0
O O57 1 0.46 0.57 0.85 1.0
O O58 1 0.04 0.07 0.65 1.0
O O59 1 0.54 0.43 0.15 1.0
O O60 1 0.78 0.9 0.43 1.0
O O61 1 0.28 0.6 0.93 1.0
O O62 1 0.22 0.1 0.57 1.0
O O63 1 0.72 0.4 0.07 1.0
F F64 1 0.88 0.65 0.28 1.0
F F65 1 0.38 0.85 0.78 1.0
F F66 1 0.12 0.35 0.72 1.0
F F67 1 0.62 0.15 0.22 1.0
F F68 1 0.73 0.62 0.36 1.0
F F69 1 0.23 0.88 0.86 1.0
F F70 1 0.27 0.38 0.64 1.0
F F71 1 0.77 0.12 0.14 1.0
F F72 1 0.69 0.78 0.27 1.0
F F73 1 0.19 0.72 0.77 1.0
F F74 1 0.31 0.22 0.73 1.0
F F75 1 0.81 0.28 0.23 1.0
| Sb Sb Sb Sb Sb Sb Sb Sb H H H H C C C C S S S S Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O O O O O O O O O O O O O O O O O O F F F F F F F F F F F F 0 36 o o o 0 44 o o o 0 24 o o o 0 52 - o o 0 32 o o o 0 48 o o o 1 45 o o o 1 25 o o + 1 53 o o o 1 37 o + o 1 49 o o o 1 33 o o o 2 50 o o o 2 34 o o o 2 54 + o o 2 26 o o o 2 46 o o o 2 38 o o o 3 35 o o o 3 51 o o o 3 39 o - o 3 55 o o o 3 27 o o - 3 47 o o o 4 20 o o o 4 56 - o o 4 28 o + o 4 48 o o o 4 44 o o o 4 40 o o o 5 29 o o o 5 21 o o o 5 57 o o o 5 41 o o o 5 49 o o o 5 45 o o o 6 42 o o o 6 50 o o o 6 46 o o o 6 30 o - o 6 58 + o o 6 22 o o o 7 51 o o o 7 47 o o o 7 43 o o o 7 59 o o o 7 23 o o o 7 31 o o o 8 48 o o o 9 49 o o o 10 50 o o o 11 51 o o o 12 68 o o o 12 72 o o o 12 64 o o o 13 73 o o o 13 69 o o o 13 65 o o o 14 66 o o o 14 74 o o o 14 70 o o o 15 67 o o o 15 71 o o o 15 75 o o o 16 60 o o o 16 52 o o o 16 56 o o o 17 61 o o o 17 57 o o o 17 53 o o o 18 58 o o o 18 54 o o o 18 62 o o o 19 55 o o o 19 59 o o o 19 63 o o o | data_Sb2HCSCl6O5F3
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 9.62
_cell_length_b 10.02
_cell_length_c 18.22
_cell_angle_alpha 90.0
_cell_angle_beta 107.76
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural Sb2HCSCl6O5F3
_chemical_formula_sum 'Sb8 H4 C4 S4 Cl24 O20 F12'
_cell_volume 1673.86
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 4 0.14 0.55 0.83 1.0
Sb Sb1 4 0.22 0.72 0.46 1.0
H H2 4 0.27 0.51 0.99 1.0
C C3 4 0.47 0.21 0.18 1.0
S S4 4 0.5 0.16 0.61 1.0
Cl Cl5 4 0.0 0.2 0.02 1.0
Cl Cl6 4 0.1 0.02 0.68 1.0
Cl Cl7 4 0.12 0.56 0.7 1.0
Cl Cl8 4 0.21 0.18 0.35 1.0
Cl Cl9 4 0.27 0.01 0.94 1.0
Cl Cl10 4 0.36 0.74 0.59 1.0
O O11 4 0.15 0.74 0.85 1.0
O O12 4 0.21 0.57 0.95 1.0
O O13 4 0.36 0.1 0.57 1.0
O O14 4 0.39 0.57 0.85 1.0
O O15 4 0.45 0.75 0.95 1.0
F F16 4 0.37 0.12 0.14 1.0
F F17 4 0.4 0.65 0.28 1.0
F F18 4 0.42 0.22 0.73 1.0
| P2_1/c
C (4e) F[C](F)F
O (4e) O=S
O (4e) O=S
F (4e) [C]F
F (4e) [C]F
F (4e) [C]F
S (4e) [C]S([O])([O])[O]
O (4e) [H].O=S
Cl (4e) [H].[O][Sb]Cl
Cl (4e) [H].[O][Sb]Cl
H (4e) [OH]
O (4e) [OH]
Cl (4e) [O][Sb](Cl)[O]
Cl (4e) [O][Sb](Cl)[O]
Cl (4e) [O][Sb](Cl)[O]
Cl (4e) [O][Sb](Cl)[O]
Sb (4e) [O][Sb](Cl)[O].[O].[Cl].[Cl]
Sb (4e) [O][Sb]([O])[O].[Cl].[Cl].[Cl]
O (4e) [Sb]1O[Sb]O1 | C4H4Cl24F12O20S4Sb8 |
Cd Cd Cd Cd P P P P H H H H H H H H H H H H H H H H H H H H C C Cl Cl Cl Cl O O O O O O O O O O O O O O O O O O O O O O 5.72 9.72 12.54 77 82 75 | 5.7 9.7 12.5
77 82 75
Cd
0.64 0.07 0.75
Cd
0.36 0.93 0.25
Cd
0.25 0.60 0.58
Cd
0.75 0.40 0.42
P
0.65 0.74 0.68
P
0.35 0.26 0.32
P
0.81 0.40 0.69
P
0.19 0.60 0.31
H
0.12 0.20 0.82
H
0.88 0.80 0.18
H
0.27 0.15 0.93
H
0.73 0.85 0.07
H
0.95 0.91 0.92
H
0.05 0.09 0.08
H
0.76 0.04 0.97
H
0.24 0.96 0.03
H
0.12 0.05 0.63
H
0.88 0.95 0.37
H
0.00 0.92 0.62
H
1.00 0.08 0.38
H
0.26 0.25 0.62
H
0.74 0.75 0.38
H
0.44 0.17 0.54
H
0.56 0.83 0.46
H
0.28 0.73 0.99
H
0.72 0.27 0.01
H
0.37 0.83 0.88
H
0.63 0.17 0.12
C
0.67 0.55 0.76
C
0.33 0.45 0.24
Cl
0.83 0.53 0.88
Cl
0.17 0.47 0.12
Cl
0.37 0.53 0.81
Cl
0.63 0.47 0.19
O
0.28 0.17 0.85
O
0.72 0.83 0.15
O
0.78 0.96 0.93
O
0.22 0.04 0.07
O
0.97 0.02 0.63
O
0.03 0.98 0.37
O
0.36 0.15 0.61
O
0.64 0.85 0.39
O
0.26 0.83 0.95
O
0.74 0.17 0.05
O
0.55 0.84 0.76
O
0.45 0.16 0.24
O
0.91 0.75 0.63
O
0.09 0.25 0.37
O
0.47 0.76 0.59
O
0.53 0.24 0.41
O
0.64 0.42 0.60
O
0.36 0.58 0.40
O
0.07 0.41 0.64
O
0.93 0.59 0.36
O
0.82 0.25 0.77
O
0.18 0.75 0.23 | mb-mp-gap-000742 | Cd
Cd 1 9.3
Cd 2 4.8 1 22
Cd 3 3.7 1 64 2 0
P 3 3.4 4 90 2 -84
P 4 3.4 3 90 1 84
P 5 3.2 4 42 1 23
P 6 3.2 3 42 2 -23
H 1 3.0 3 61 7 136
H 2 3.0 4 61 8 -136
H 9 1.6 1 72 7 -93
H 10 1.6 2 72 8 93
H 5 4.5 7 117 3 154
H 6 4.5 8 117 4 -154
H 11 2.8 1 59 9 -173
H 12 2.8 2 59 10 173
H 9 3.1 1 71 6 40
H 10 3.1 2 71 5 -40
H 3 3.2 5 69 2 -71
H 4 3.2 6 69 1 71
H 17 2.3 9 53 1 -67
H 18 2.3 10 53 2 67
H 21 1.6 17 78 6 -40
H 22 1.6 18 78 5 40
H 5 4.1 13 63 19 -58
H 6 4.1 14 63 20 58
H 25 1.6 5 34 13 61
H 26 1.6 6 34 14 -61
C 7 1.9 5 31 27 -8
C 8 1.9 6 31 28 8
Cl 29 1.8 5 109 7 126
Cl 30 1.8 6 109 8 -126
Cl 29 1.8 31 106 3 -10
Cl 30 1.8 32 106 4 10
O 11 1.0 9 36 1 14
O 12 1.0 10 36 2 -14
O 13 1.0 27 44 25 -98
O 14 1.0 28 44 26 98
O 1 2.3 20 29 23 178
O 2 2.3 19 29 24 -178
O 21 1.0 23 38 17 49
O 22 1.0 24 38 18 -49
O 25 1.0 27 38 37 88
O 26 1.0 28 38 38 -88
O 5 1.5 27 24 43 170
O 6 1.5 28 24 44 -170
O 5 1.5 45 112 29 -116
O 6 1.5 46 112 30 116
O 5 1.5 24 33 3 -24
O 6 1.5 23 33 4 24
O 7 1.5 4 33 3 21
O 8 1.5 3 33 4 -21
O 21 1.7 3 39 41 -176
O 22 1.7 4 39 42 176
O 7 1.5 1 34 51 171
O 8 1.5 2 34 52 -171 | Cd Cd Cd Cd P P P P H H H H H H H H H H H H H H H H H H H H C C Cl Cl Cl Cl O O O O O O O O O O O O O O O O O O O O O O | data_Cd2P2H10CCl2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72
_cell_length_b 9.72
_cell_length_c 12.54
_cell_angle_alpha 77.94
_cell_angle_beta 82.36
_cell_angle_gamma 75.06
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2P2H10CCl2O11
_chemical_formula_sum 'Cd4 P4 H20 C2 Cl4 O22'
_cell_volume 656.01
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.64 0.07 0.75 1.0
Cd Cd1 1 0.36 0.93 0.25 1.0
Cd Cd2 1 0.25 0.6 0.58 1.0
Cd Cd3 1 0.75 0.4 0.42 1.0
P P4 1 0.65 0.74 0.68 1.0
P P5 1 0.35 0.26 0.32 1.0
P P6 1 0.81 0.4 0.69 1.0
P P7 1 0.19 0.6 0.31 1.0
H H8 1 0.12 0.2 0.82 1.0
H H9 1 0.88 0.8 0.18 1.0
H H10 1 0.27 0.15 0.93 1.0
H H11 1 0.73 0.85 0.07 1.0
H H12 1 0.95 0.91 0.92 1.0
H H13 1 0.05 0.09 0.08 1.0
H H14 1 0.76 0.04 0.97 1.0
H H15 1 0.24 0.96 0.03 1.0
H H16 1 0.12 0.05 0.63 1.0
H H17 1 0.88 0.95 0.37 1.0
H H18 1 0.0 0.92 0.62 1.0
H H19 1 1.0 0.08 0.38 1.0
H H20 1 0.26 0.25 0.62 1.0
H H21 1 0.74 0.75 0.38 1.0
H H22 1 0.44 0.17 0.54 1.0
H H23 1 0.56 0.83 0.46 1.0
H H24 1 0.28 0.73 0.99 1.0
H H25 1 0.72 0.27 0.01 1.0
H H26 1 0.37 0.83 0.88 1.0
H H27 1 0.63 0.17 0.12 1.0
C C28 1 0.67 0.55 0.76 1.0
C C29 1 0.33 0.45 0.24 1.0
Cl Cl30 1 0.83 0.53 0.88 1.0
Cl Cl31 1 0.17 0.47 0.12 1.0
Cl Cl32 1 0.37 0.53 0.81 1.0
Cl Cl33 1 0.63 0.47 0.19 1.0
O O34 1 0.28 0.17 0.85 1.0
O O35 1 0.72 0.83 0.15 1.0
O O36 1 0.78 0.96 0.93 1.0
O O37 1 0.22 0.04 0.07 1.0
O O38 1 0.97 0.02 0.63 1.0
O O39 1 0.03 0.98 0.37 1.0
O O40 1 0.36 0.15 0.61 1.0
O O41 1 0.64 0.85 0.39 1.0
O O42 1 0.26 0.83 0.95 1.0
O O43 1 0.74 0.17 0.05 1.0
O O44 1 0.55 0.84 0.76 1.0
O O45 1 0.45 0.16 0.24 1.0
O O46 1 0.91 0.75 0.63 1.0
O O47 1 0.09 0.25 0.37 1.0
O O48 1 0.47 0.76 0.59 1.0
O O49 1 0.53 0.24 0.41 1.0
O O50 1 0.64 0.42 0.6 1.0
O O51 1 0.36 0.58 0.4 1.0
O O52 1 0.07 0.41 0.64 1.0
O O53 1 0.93 0.59 0.36 1.0
O O54 1 0.82 0.25 0.77 1.0
O O55 1 0.18 0.75 0.23 1.0
| Cd Cd Cd Cd P P P P H H H H H H H H H H H H H H H H H H H H C C Cl Cl Cl Cl O O O O O O O O O O O O O O O O O O O O O O 0 44 o - o 0 40 o o o 0 20 o o o 0 34 o o o 0 18 + - o 0 38 o o o 0 14 o o o 0 36 o - o 0 54 o o o 1 55 o o o 1 37 o + o 1 15 o o o 1 39 o o o 1 19 - + o 1 35 o o o 1 41 o o o 1 21 o o o 1 45 o + o 2 52 o o o 2 46 - o o 2 51 o o o 2 50 o o o 2 48 o o o 3 49 o o o 3 51 o o o 3 50 o o o 3 47 + o o 3 53 o o o 4 48 o o o 4 44 o o o 4 46 o o o 4 28 o o o 5 47 o o o 5 45 o o o 5 49 o o o 5 29 o o o 6 54 o o o 6 50 o o o 6 52 + o o 6 28 o o o 7 53 - o o 7 51 o o o 7 55 o o o 7 29 o o o 8 34 o o o 8 54 - o o 9 35 o o o 9 55 + o o 10 34 o o o 11 35 o o o 12 36 o o o 13 37 o o o 14 36 o - o 15 37 o + o 16 38 - o o 17 39 + o o 18 38 - + o 18 46 - o o 19 39 + - o 19 47 + o o 20 40 o o o 20 52 o o o 21 41 o o o 21 53 o o o 22 40 o o o 22 49 o o o 23 41 o o o 23 48 o o o 24 42 o o o 25 43 o o o 26 42 o o o 26 44 o o o 27 43 o o o 27 45 o o o 28 32 o o o 28 30 o o o 29 31 o o o 29 33 o o o | data_Cd2P2H10CCl2O11
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.72
_cell_length_b 9.72
_cell_length_c 12.54
_cell_angle_alpha 77.94
_cell_angle_beta 82.36
_cell_angle_gamma 75.06
_symmetry_Int_Tables_number 2
_chemical_formula_structural Cd2P2H10CCl2O11
_chemical_formula_sum 'Cd4 P4 H20 C2 Cl4 O22'
_cell_volume 656.01
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 2 0.25 0.6 0.58 1.0
Cd Cd1 2 0.36 0.93 0.25 1.0
P P2 2 0.19 0.6 0.31 1.0
P P3 2 0.35 0.26 0.32 1.0
H H4 2 0.0 0.92 0.62 1.0
H H5 2 0.05 0.09 0.08 1.0
H H6 2 0.12 0.2 0.82 1.0
H H7 2 0.12 0.05 0.63 1.0
H H8 2 0.24 0.96 0.03 1.0
H H9 2 0.26 0.25 0.62 1.0
H H10 2 0.27 0.15 0.93 1.0
H H11 2 0.28 0.73 0.99 1.0
H H12 2 0.37 0.83 0.88 1.0
H H13 2 0.44 0.17 0.54 1.0
C C14 2 0.33 0.45 0.24 1.0
Cl Cl15 2 0.17 0.47 0.12 1.0
Cl Cl16 2 0.37 0.53 0.81 1.0
O O17 2 0.03 0.98 0.37 1.0
O O18 2 0.07 0.41 0.64 1.0
O O19 2 0.09 0.25 0.37 1.0
O O20 2 0.18 0.75 0.23 1.0
O O21 2 0.22 0.04 0.07 1.0
O O22 2 0.26 0.83 0.95 1.0
O O23 2 0.28 0.17 0.85 1.0
O O24 2 0.36 0.58 0.4 1.0
O O25 2 0.36 0.15 0.61 1.0
O O26 2 0.45 0.16 0.24 1.0
O O27 2 0.47 0.76 0.59 1.0
| P-1
O (2i) O
O (2i) O
O (2i) O
O (2i) O
O (2i) O
O (2i) O=[P]
Cl (2i) [C]Cl
Cl (2i) [C]Cl
P (2i) [C]P(=O)([O])[O]
P (2i) [C]P(=O)([O])[O]
O (2i) [H].O=[P]
O (2i) [H].O=[P]
O (2i) [H].O=[P]
O (2i) [H].O=[P]
O (2i) [H].O=[P]
H (2i) [OH]
H (2i) [OH]
H (2i) [OH]
H (2i) [OH]
H (2i) [OH]
H (2i) [OH]
H (2i) [OH]
H (2i) [OH]
H (2i) [OH]
H (2i) [OH]
Cd (2i) [O][Cd]([O])([O])([O])([O])[O]
Cd (2i) [O][Cd]([O])([O])([O])[O].[Cl]
C (2i) [P]C(Cl)(Cl)[P] | C2H20Cd4Cl4O22P4 |
Nd Nd Nd Nd B B B B B B B B B B B B B B B B B B B B B B B B B B B B Cl Cl Cl Cl O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.33 9.96 16.74 90 90 90 | 8.3 10.0 16.7
90 90 89
Nd
0.74 0.72 0.70
Nd
0.24 0.22 0.80
Nd
0.26 0.28 0.30
Nd
0.76 0.78 0.20
B
0.84 0.34 0.70
B
0.34 0.84 0.80
B
0.16 0.66 0.30
B
0.66 0.16 0.20
B
0.12 0.72 0.71
B
0.62 0.22 0.79
B
0.88 0.28 0.29
B
0.38 0.78 0.21
B
0.84 0.08 0.72
B
0.34 0.58 0.78
B
0.16 0.92 0.28
B
0.66 0.42 0.22
B
0.57 0.98 0.76
B
0.07 0.48 0.74
B
0.43 0.02 0.24
B
0.93 0.52 0.26
B
0.57 0.45 0.74
B
0.07 0.95 0.76
B
0.43 0.55 0.26
B
0.93 0.05 0.24
B
0.06 0.77 0.56
B
0.56 0.27 0.94
B
0.94 0.23 0.44
B
0.44 0.73 0.06
B
0.88 0.19 0.59
B
0.38 0.69 0.91
B
0.12 0.81 0.41
B
0.62 0.31 0.09
Cl
0.86 0.69 0.92
Cl
0.36 0.19 0.58
Cl
0.14 0.31 0.08
Cl
0.64 0.81 0.42
O
0.73 0.97 0.73
O
0.23 0.47 0.77
O
0.27 0.03 0.27
O
0.77 0.53 0.23
O
0.73 0.45 0.71
O
0.23 0.95 0.79
O
0.27 0.55 0.29
O
0.77 0.05 0.21
O
0.01 0.60 0.72
O
0.51 0.10 0.78
O
0.99 0.40 0.28
O
0.49 0.90 0.22
O
0.01 0.83 0.74
O
0.51 0.33 0.76
O
0.99 0.17 0.26
O
0.49 0.67 0.24
O
0.86 0.32 0.62
O
0.36 0.82 0.88
O
0.14 0.68 0.38
O
0.64 0.18 0.12
O
0.49 0.57 0.74
O
0.99 0.07 0.76
O
0.51 0.43 0.26
O
0.01 0.93 0.24
O
0.76 0.21 0.74
O
0.26 0.71 0.76
O
0.24 0.79 0.26
O
0.74 0.29 0.24
O
0.49 0.86 0.76
O
0.99 0.36 0.74
O
0.51 0.14 0.24
O
0.01 0.64 0.26
O
0.90 0.73 0.58
O
0.40 0.23 0.92
O
0.10 0.27 0.42
O
0.60 0.77 0.08
O
0.16 0.74 0.63
O
0.66 0.24 0.87
O
0.84 0.26 0.37
O
0.34 0.76 0.13
O
0.68 0.60 0.55
O
0.18 0.10 0.95
O
0.32 0.40 0.45
O
0.82 0.90 0.05
O
0.74 0.69 0.85
O
0.24 0.19 0.65
O
0.26 0.31 0.15
O
0.76 0.81 0.35
O
0.57 0.78 0.59
O
0.07 0.28 0.91
O
0.43 0.22 0.41
O
0.93 0.72 0.09
O
0.77 0.63 0.99
O
0.27 0.13 0.51
O
0.23 0.37 0.01
O
0.73 0.87 0.49
O
1.00 0.61 0.90
O
0.50 0.11 0.60
O
0.00 0.39 0.10
O
0.50 0.89 0.40
O
0.90 0.83 0.94
O
0.40 0.33 0.56
O
0.10 0.17 0.06
O
0.60 0.67 0.44
O
0.88 0.08 0.63
O
0.38 0.58 0.87
O
0.12 0.92 0.37
O
0.62 0.42 0.13
O
0.10 0.83 0.50
O
0.60 0.33 0.00
O
0.90 0.17 0.50
O
0.40 0.67 1.00 | mb-mp-gap-000747 | Nd
Nd 1 6.7
Nd 2 8.4 1 72
Nd 3 6.7 1 63 2 180
B 1 3.9 2 54 3 -80
B 1 3.9 2 66 5 -170
B 3 3.9 4 54 1 80
B 3 3.9 4 66 7 170
B 6 2.7 1 102 2 -53
B 5 2.7 2 25 1 130
B 8 2.7 3 102 4 53
B 7 2.7 4 25 3 -130
B 5 2.6 10 60 2 -125
B 6 2.6 9 60 2 11
B 7 2.6 12 60 4 125
B 8 2.6 11 60 4 -11
B 6 2.5 1 52 14 179
B 9 2.5 14 59 2 7
B 8 2.5 3 52 16 -179
B 11 2.5 16 59 4 -7
B 10 2.5 14 31 5 -8
B 9 2.5 6 59 17 -93
B 12 2.5 16 31 7 8
B 11 2.5 8 59 19 93
B 9 2.5 22 99 18 143
B 10 2.5 2 78 21 101
B 11 2.5 24 99 20 -143
B 12 2.5 4 78 23 -101
B 5 2.5 13 58 27 1
B 6 2.5 14 58 9 137
B 7 2.5 15 58 25 -1
B 8 2.5 16 58 11 -137
Cl 1 3.8 30 56 21 -102
Cl 2 3.8 21 66 10 -91
Cl 3 3.8 32 56 23 102
Cl 4 3.8 23 66 12 91
O 17 1.4 1 54 6 172
O 18 1.4 14 28 2 -9
O 19 1.4 3 54 8 -172
O 20 1.4 16 28 4 9
O 21 1.4 5 29 1 3
O 22 1.4 6 29 9 -159
O 23 1.4 7 29 3 -3
O 24 1.4 8 29 11 159
O 18 1.4 9 31 38 175
O 10 1.5 2 54 13 -34
O 20 1.4 11 31 40 -175
O 12 1.5 4 54 15 34
O 22 1.4 9 31 45 -30
O 21 1.4 10 31 46 30
O 24 1.4 11 31 47 30
O 23 1.4 12 31 48 -30
O 29 1.4 5 29 41 47
O 30 1.4 6 29 42 -47
O 31 1.4 7 29 43 -47
O 32 1.4 8 29 44 47
O 21 1.4 14 32 41 -31
O 13 1.5 5 99 29 114
O 23 1.4 16 32 43 31
O 15 1.5 7 99 31 -114
O 10 1.5 13 29 5 -2
O 9 1.5 14 29 6 2
O 12 1.5 15 29 7 2
O 11 1.5 16 29 8 -2
O 17 1.4 6 29 37 26
O 5 1.5 53 111 61 117
O 19 1.4 8 29 39 -26
O 7 1.5 55 111 63 -117
O 1 2.4 36 44 37 -100
O 26 1.4 2 27 46 -124
O 3 2.4 34 44 39 100
O 28 1.4 4 27 48 124
O 25 1.4 9 29 45 -120
O 26 1.4 10 29 70 161
O 27 1.4 11 29 47 120
O 28 1.4 12 29 72 -161
O 69 2.4 1 72 41 55
O 70 2.4 2 72 26 -162
O 71 2.4 3 72 43 -55
O 72 2.4 4 72 28 162
O 33 1.5 1 25 57 -25
O 34 1.5 2 25 50 -161
O 35 1.5 3 25 59 25
O 36 1.5 4 25 52 161
O 77 2.1 1 56 69 -99
O 78 2.1 2 56 70 99
O 79 2.1 3 56 71 99
O 80 2.1 4 56 72 -99
O 33 1.5 81 107 30 25
O 34 1.5 82 107 87 -38
O 35 1.5 83 107 32 -25
O 36 1.5 84 107 85 38
O 33 1.4 89 112 81 -120
O 34 1.4 90 112 82 120
O 35 1.4 91 112 83 120
O 36 1.4 92 112 84 -120
O 33 1.5 93 110 81 -118
O 34 1.5 79 40 94 77
O 35 1.5 95 110 83 118
O 36 1.5 77 40 96 -77
O 29 1.4 13 29 53 174
O 30 1.4 14 29 38 56
O 31 1.4 15 29 55 -174
O 32 1.4 16 29 40 -56
O 25 1.3 31 18 103 -28
O 32 1.4 104 118 56 -178
O 27 1.3 29 18 101 28
O 30 1.4 102 118 54 178 | Nd Nd Nd Nd B B B B B B B B B B B B B B B B B B B B B B B B B B B B Cl Cl Cl Cl O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_NdB7ClO18
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33
_cell_length_b 9.96
_cell_length_c 16.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdB7ClO18
_chemical_formula_sum 'Nd4 B28 Cl4 O72'
_cell_volume 1389.6
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.74 0.72 0.7 1.0
Nd Nd1 1 0.24 0.22 0.8 1.0
Nd Nd2 1 0.26 0.28 0.3 1.0
Nd Nd3 1 0.76 0.78 0.2 1.0
B B4 1 0.84 0.34 0.7 1.0
B B5 1 0.34 0.84 0.8 1.0
B B6 1 0.16 0.66 0.3 1.0
B B7 1 0.66 0.16 0.2 1.0
B B8 1 0.12 0.72 0.71 1.0
B B9 1 0.62 0.22 0.79 1.0
B B10 1 0.88 0.28 0.29 1.0
B B11 1 0.38 0.78 0.21 1.0
B B12 1 0.84 0.08 0.72 1.0
B B13 1 0.34 0.58 0.78 1.0
B B14 1 0.16 0.92 0.28 1.0
B B15 1 0.66 0.42 0.22 1.0
B B16 1 0.57 0.98 0.76 1.0
B B17 1 0.07 0.48 0.74 1.0
B B18 1 0.43 0.02 0.24 1.0
B B19 1 0.93 0.52 0.26 1.0
B B20 1 0.57 0.45 0.74 1.0
B B21 1 0.07 0.95 0.76 1.0
B B22 1 0.43 0.55 0.26 1.0
B B23 1 0.93 0.05 0.24 1.0
B B24 1 0.06 0.77 0.56 1.0
B B25 1 0.56 0.27 0.94 1.0
B B26 1 0.94 0.23 0.44 1.0
B B27 1 0.44 0.73 0.06 1.0
B B28 1 0.88 0.19 0.59 1.0
B B29 1 0.38 0.69 0.91 1.0
B B30 1 0.12 0.81 0.41 1.0
B B31 1 0.62 0.31 0.09 1.0
Cl Cl32 1 0.86 0.69 0.92 1.0
Cl Cl33 1 0.36 0.19 0.58 1.0
Cl Cl34 1 0.14 0.31 0.08 1.0
Cl Cl35 1 0.64 0.81 0.42 1.0
O O36 1 0.73 0.97 0.73 1.0
O O37 1 0.23 0.47 0.77 1.0
O O38 1 0.27 0.03 0.27 1.0
O O39 1 0.77 0.53 0.23 1.0
O O40 1 0.73 0.45 0.71 1.0
O O41 1 0.23 0.95 0.79 1.0
O O42 1 0.27 0.55 0.29 1.0
O O43 1 0.77 0.05 0.21 1.0
O O44 1 0.01 0.6 0.72 1.0
O O45 1 0.51 0.1 0.78 1.0
O O46 1 0.99 0.4 0.28 1.0
O O47 1 0.49 0.9 0.22 1.0
O O48 1 0.01 0.83 0.74 1.0
O O49 1 0.51 0.33 0.76 1.0
O O50 1 0.99 0.17 0.26 1.0
O O51 1 0.49 0.67 0.24 1.0
O O52 1 0.86 0.32 0.62 1.0
O O53 1 0.36 0.82 0.88 1.0
O O54 1 0.14 0.68 0.38 1.0
O O55 1 0.64 0.18 0.12 1.0
O O56 1 0.49 0.57 0.74 1.0
O O57 1 0.99 0.07 0.76 1.0
O O58 1 0.51 0.43 0.26 1.0
O O59 1 0.01 0.93 0.24 1.0
O O60 1 0.76 0.21 0.74 1.0
O O61 1 0.26 0.71 0.76 1.0
O O62 1 0.24 0.79 0.26 1.0
O O63 1 0.74 0.29 0.24 1.0
O O64 1 0.49 0.86 0.76 1.0
O O65 1 0.99 0.36 0.74 1.0
O O66 1 0.51 0.14 0.24 1.0
O O67 1 0.01 0.64 0.26 1.0
O O68 1 0.9 0.73 0.58 1.0
O O69 1 0.4 0.23 0.92 1.0
O O70 1 0.1 0.27 0.42 1.0
O O71 1 0.6 0.77 0.08 1.0
O O72 1 0.16 0.74 0.63 1.0
O O73 1 0.66 0.24 0.87 1.0
O O74 1 0.84 0.26 0.37 1.0
O O75 1 0.34 0.76 0.13 1.0
O O76 1 0.68 0.6 0.55 1.0
O O77 1 0.18 0.1 0.95 1.0
O O78 1 0.32 0.4 0.45 1.0
O O79 1 0.82 0.9 0.05 1.0
O O80 1 0.74 0.69 0.85 1.0
O O81 1 0.24 0.19 0.65 1.0
O O82 1 0.26 0.31 0.15 1.0
O O83 1 0.76 0.81 0.35 1.0
O O84 1 0.57 0.78 0.59 1.0
O O85 1 0.07 0.28 0.91 1.0
O O86 1 0.43 0.22 0.41 1.0
O O87 1 0.93 0.72 0.09 1.0
O O88 1 0.77 0.63 0.99 1.0
O O89 1 0.27 0.13 0.51 1.0
O O90 1 0.23 0.37 0.01 1.0
O O91 1 0.73 0.87 0.49 1.0
O O92 1 1.0 0.61 0.9 1.0
O O93 1 0.5 0.11 0.6 1.0
O O94 1 0.0 0.39 0.1 1.0
O O95 1 0.5 0.89 0.4 1.0
O O96 1 0.9 0.83 0.94 1.0
O O97 1 0.4 0.33 0.56 1.0
O O98 1 0.1 0.17 0.06 1.0
O O99 1 0.6 0.67 0.44 1.0
O O100 1 0.88 0.08 0.63 1.0
O O101 1 0.38 0.58 0.87 1.0
O O102 1 0.12 0.92 0.37 1.0
O O103 1 0.62 0.42 0.13 1.0
O O104 1 0.1 0.83 0.5 1.0
O O105 1 0.6 0.33 0.0 1.0
O O106 1 0.9 0.17 0.5 1.0
O O107 1 0.4 0.67 1.0 1.0
| Nd Nd Nd Nd B B B B B B B B B B B B B B B B B B B B B B B B B B B B Cl Cl Cl Cl O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 76 o o o 0 56 o o o 0 40 o o o 0 84 o o o 0 64 o o o 0 36 o o o 0 44 + o o 0 80 o o o 0 68 o o o 0 48 + o o 1 41 o - o 1 57 - o o 1 77 o o o 1 37 o o o 1 65 - o o 1 85 o o o 1 81 o o o 1 45 o o o 1 49 o o o 1 69 o o o 2 50 - o o 2 70 o o o 2 82 o o o 2 46 - o o 2 66 o o o 2 38 o o o 2 86 o o o 2 58 o o o 2 42 o o o 2 78 o o o 3 71 o o o 3 51 o o o 3 83 o o o 3 47 o o o 3 87 o o o 3 67 + o o 3 39 o o o 3 79 o o o 3 59 + o o 3 43 o + o 4 60 o o o 4 40 o o o 4 52 o o o 4 65 o o o 5 61 o o o 5 41 o o o 5 53 o o o 5 64 o o o 6 67 o o o 6 54 o o o 6 42 o o o 6 62 o o o 7 66 o o o 7 55 o o o 7 43 o o o 7 63 o o o 8 44 o o o 8 48 o o o 8 61 o o o 8 72 o o o 9 45 o o o 9 49 o o o 9 60 o o o 9 73 o o o 10 74 o o o 10 63 o o o 10 50 o o o 10 46 o o o 11 75 o o o 11 62 o o o 11 51 o o o 11 47 o o o 12 36 o - o 12 60 o o o 12 100 o o o 12 57 o o o 13 37 o o o 13 61 o o o 13 56 o o o 13 101 o o o 14 59 o o o 14 102 o o o 14 62 o o o 14 38 o + o 15 103 o o o 15 58 o o o 15 63 o o o 15 39 o o o 16 64 o o o 16 45 o + o 16 36 o o o 17 65 - o o 17 44 o o o 17 37 o o o 18 38 o o o 18 47 o - o 18 66 o o o 19 39 o o o 19 46 o o o 19 67 + o o 20 49 o o o 20 56 o o o 20 40 o o o 21 48 o o o 21 57 - + o 21 41 o o o 22 42 o o o 22 58 o o o 22 51 o o o 23 43 o o o 23 59 + - o 23 50 o o o 24 68 - o o 24 72 o o o 24 104 o o o 25 69 o o o 25 73 o o o 25 105 o o + 26 106 o o o 26 74 o o o 26 70 + o o 27 107 o o - 27 75 o o o 27 71 o o o 28 100 o o o 28 52 o o o 28 106 o o o 29 101 o o o 29 53 o o o 29 107 o o o 30 104 o o o 30 54 o o o 30 102 o o o 31 105 o o o 31 55 o o o 31 103 o o o 32 80 o o o 32 88 o o o 32 92 o o o 32 96 o o o 33 89 o o o 33 81 o o o 33 93 o o o 33 97 o o o 34 98 o o o 34 94 o o o 34 90 o o o 34 82 o o o 35 99 o o o 35 95 o o o 35 83 o o o 35 91 o o o 68 76 o o o 69 77 o o o 70 78 o o o 71 79 o o o 76 99 o o o 76 84 o o o 77 85 o o o 77 98 o o + 78 86 o o o 78 97 o o o 79 96 o o - 79 87 o o o 84 91 o o o 85 90 o o + 86 89 o o o 87 88 o o - | data_NdB7ClO18
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 8.33
_cell_length_b 16.74
_cell_length_c 12.99
_cell_angle_alpha 90.0
_cell_angle_beta 129.91
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural NdB7ClO18
_chemical_formula_sum 'Nd4 B28 Cl4 O72'
_cell_volume 1389.6
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 4 0.02 0.7 0.28 1.0
B B1 4 0.13 0.74 0.55 1.0
B B2 4 0.24 0.22 0.58 1.0
B B3 4 0.29 0.56 0.23 1.0
B B4 4 0.31 0.09 0.69 1.0
B B5 4 0.4 0.71 0.28 1.0
B B6 4 0.41 0.24 0.98 1.0
B B7 4 0.5 0.7 0.66 1.0
Cl Cl8 4 0.17 0.58 0.81 1.0
O O9 4 0.06 0.65 0.81 1.0
O O10 4 0.07 0.56 0.67 1.0
O O11 4 0.08 0.24 0.07 1.0
O O12 4 0.08 0.55 0.4 1.0
O O13 4 0.14 0.51 0.87 1.0
O O14 4 0.17 0.58 0.27 1.0
O O15 4 0.18 0.74 0.17 1.0
O O16 4 0.2 0.13 0.58 1.0
O O17 4 0.21 0.09 0.28 1.0
O O18 4 0.24 0.23 0.47 1.0
O O19 4 0.27 0.71 0.55 1.0
O O20 4 0.28 0.0 0.67 1.0
O O21 4 0.37 0.24 0.86 1.0
O O22 4 0.39 0.6 0.89 1.0
O O23 4 0.41 0.72 0.4 1.0
O O24 4 0.43 0.63 0.26 1.0
O O25 4 0.45 0.24 0.71 1.0
O O26 4 0.45 0.12 0.82 1.0
| P2_1/c
O (4e) [B]=O
O (4e) [B]O[B]
O (4e) [B]O[B]
O (4e) [B]O[B]
O (4e) [B]O[B]
O (4e) [B]O[B]
O (4e) [B]O[B]
O (4e) [B]O[B]
O (4e) [B]O[B]
O (4e) [B]O[B]
O (4e) [B]O[B]
O (4e) [B]O[B].[B]
O (4e) [O].[O].[O].[O]
B (4e) [O]B([O])[O]
B (4e) [O]B([O])[O]
B (4e) [O]B([O])[O]
O (4e) [O]Cl
O (4e) [O]Cl
O (4e) [O]Cl
O (4e) [O]Cl
Cl (4e) [O]Cl.[O].[O].[O]
B (4e) [O][B](=O)[O]
B (4e) [O][B]([O])([O])[O]
B (4e) [O][B]([O])([O])[O]
B (4e) [O][B]([O])([O])[O]
Nd (4e) [O][Nd]([O])([O])([O])([O])[O].[O].[O].[O].[O]
O (4e) [O][Nd]([O])[O].[O].[O] | B28Cl4Nd4O72 |
Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C C C C I I I I I I I I O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 10.2 11.7 15.05 88 90 90 | 10.2 11.7 15.0
88 90 90
Zn
0.58 0.26 0.37
Zn
0.08 0.24 0.13
Zn
0.42 0.74 0.63
Zn
0.92 0.76 0.87
Zn
0.39 0.24 0.19
Zn
0.89 0.26 0.31
Zn
0.61 0.76 0.81
Zn
0.11 0.74 0.69
Zn
0.50 0.00 0.50
Zn
0.00 0.50 0.00
Zn
0.50 0.50 0.50
Zn
0.00 0.00 0.00
H
0.75 0.36 0.13
H
0.25 0.14 0.37
H
0.25 0.64 0.87
H
0.75 0.86 0.63
H
0.46 0.98 0.23
H
0.96 0.52 0.27
H
0.54 0.02 0.77
H
0.04 0.48 0.73
H
0.89 0.06 0.46
H
0.39 0.44 0.04
H
0.11 0.94 0.54
H
0.61 0.56 0.96
H
0.31 0.49 0.26
H
0.81 0.01 0.24
H
0.69 0.51 0.74
H
0.19 0.99 0.76
H
0.34 0.19 0.57
H
0.84 0.31 0.93
H
0.66 0.81 0.43
H
0.16 0.69 0.07
H
0.80 0.49 0.49
H
0.30 0.01 0.01
H
0.20 0.51 0.51
H
0.70 0.99 0.99
C
0.67 0.33 0.17
C
0.17 0.17 0.33
C
0.33 0.67 0.83
C
0.83 0.83 0.67
C
0.49 0.02 0.29
C
0.99 0.48 0.21
C
0.51 0.98 0.71
C
0.01 0.52 0.79
C
0.78 0.08 0.45
C
0.28 0.42 0.05
C
0.22 0.92 0.55
C
0.72 0.58 0.95
C
0.38 0.45 0.32
C
0.88 0.05 0.18
C
0.62 0.55 0.68
C
0.12 0.95 0.82
C
0.40 0.24 0.53
C
0.90 0.26 0.97
C
0.60 0.76 0.47
C
0.10 0.74 0.03
C
0.78 0.42 0.45
C
0.28 0.08 0.05
C
0.22 0.58 0.55
C
0.72 0.92 0.95
I
0.19 0.77 0.29
I
0.69 0.73 0.21
I
0.81 0.23 0.71
I
0.31 0.27 0.79
I
0.96 0.77 0.38
I
0.46 0.73 0.12
I
0.04 0.23 0.62
I
0.54 0.27 0.88
O
0.70 0.30 0.26
O
0.20 0.20 0.24
O
0.30 0.70 0.74
O
0.80 0.80 0.76
O
0.56 0.31 0.14
O
0.06 0.19 0.36
O
0.44 0.69 0.86
O
0.94 0.81 0.64
O
0.49 0.13 0.28
O
0.99 0.37 0.22
O
0.51 0.87 0.72
O
0.01 0.63 0.78
O
0.50 0.97 0.36
O
1.00 0.53 0.14
O
0.50 0.03 0.64
O
0.00 0.47 0.86
O
0.76 0.16 0.39
O
0.26 0.34 0.11
O
0.24 0.84 0.61
O
0.74 0.66 0.89
O
0.70 0.02 0.49
O
0.20 0.48 0.01
O
0.30 0.98 0.51
O
0.80 0.52 0.99
O
0.42 0.35 0.31
O
0.92 0.15 0.19
O
0.58 0.65 0.69
O
0.08 0.85 0.81
O
0.41 0.52 0.38
O
0.91 0.98 0.12
O
0.59 0.48 0.62
O
0.09 0.02 0.88
O
0.48 0.19 0.48
O
0.98 0.31 0.02
O
0.52 0.81 0.52
O
0.02 0.69 0.98
O
0.39 0.35 0.53
O
0.89 0.15 0.97
O
0.61 0.65 0.47
O
0.11 0.85 0.03
O
0.66 0.40 0.44
O
0.16 0.10 0.06
O
0.34 0.60 0.56
O
0.84 0.90 0.94
O
0.87 0.38 0.40
O
0.37 0.12 0.10
O
0.13 0.62 0.60
O
0.63 0.88 0.90 | mb-mp-gap-000766 | Zn
Zn 1 6.2
Zn 1 7.2 2 99
Zn 3 6.2 1 99 2 180
Zn 2 3.3 1 20 3 133
Zn 1 3.3 5 110 2 -176
Zn 4 3.3 3 20 1 -133
Zn 3 3.3 7 110 4 176
Zn 1 3.7 5 105 6 -119
Zn 2 3.7 5 111 1 113
Zn 1 3.6 3 0 6 0
Zn 2 3.6 5 111 10 119
H 6 3.3 5 47 1 -144
H 5 3.3 9 38 1 -122
H 8 3.3 7 47 3 144
H 7 3.3 3 67 4 30
H 3 6.6 16 78 11 -76
H 6 3.2 13 66 1 -114
H 9 4.1 1 116 14 -117
H 8 3.2 15 66 3 114
H 6 3.2 9 43 1 163
H 5 3.2 13 67 10 4
H 8 3.2 3 79 17 -24
H 7 3.2 15 67 4 9
H 5 3.2 22 65 11 27
H 6 3.2 21 65 1 -85
H 7 3.2 24 65 11 -27
H 8 3.2 23 65 3 85
H 9 3.0 14 60 1 86
H 24 3.8 27 67 19 53
H 16 3.3 3 69 17 -26
H 10 3.0 22 63 25 63
H 11 3.0 18 34 27 -9
H 12 3.0 5 42 2 163
H 11 3.0 20 34 25 9
H 7 4.0 4 66 24 98
C 13 1.1 5 24 1 3
C 14 1.1 2 25 5 150
C 15 1.1 7 24 3 -3
C 16 1.1 4 25 7 -150
C 14 3.0 5 59 9 -30
C 18 1.1 13 50 6 95
C 16 3.0 7 59 3 66
C 20 1.1 15 50 8 -95
C 21 1.1 9 26 6 6
C 22 1.1 10 26 5 6
C 23 1.1 8 78 3 -8
C 24 1.1 7 78 4 -8
C 25 1.1 11 27 1 2
C 26 1.1 6 78 37 82
C 27 1.1 11 27 3 -2
C 28 1.1 8 78 39 -82
C 29 1.1 1 23 9 161
C 30 1.1 48 130 24 -108
C 31 1.1 3 23 16 118
C 32 1.1 10 83 46 148
C 33 1.1 6 25 1 -4
C 34 1.1 5 25 2 -4
C 35 1.1 8 25 3 4
C 36 1.1 7 25 4 4
I 32 3.4 25 57 17 -43
I 31 3.4 18 45 17 8
I 30 3.4 27 57 19 43
I 29 3.4 20 45 19 -8
I 31 3.2 18 38 62 -113
I 62 2.7 32 10 17 -79
I 29 3.2 20 38 64 113
I 64 2.7 30 10 19 79
O 37 1.3 13 117 1 -9
O 38 1.3 14 117 2 -9
O 39 1.3 15 117 3 9
O 40 1.3 16 117 4 9
O 37 1.3 13 116 5 -5
O 38 1.3 14 116 70 180
O 39 1.3 15 116 7 5
O 40 1.3 16 116 72 -180
O 41 1.3 5 33 1 -7
O 42 1.3 18 116 6 -16
O 43 1.3 7 33 3 7
O 44 1.3 20 116 8 16
O 17 2.0 31 35 55 70
O 42 1.3 18 118 78 -180
O 19 2.0 9 9 29 -3
O 44 1.3 20 118 80 180
O 45 1.3 21 116 1 15
O 46 1.3 22 116 2 15
O 47 1.3 23 116 3 -15
O 48 1.3 24 116 4 -15
O 45 1.3 21 117 9 7
O 46 1.3 22 117 10 7
O 47 1.3 23 117 87 -180
O 48 1.3 24 117 88 -180
O 49 1.3 25 115 1 -12
O 50 1.3 26 115 6 -3
O 51 1.3 27 115 3 12
O 52 1.3 28 115 8 3
O 49 1.3 25 117 11 -8
O 62 3.9 65 73 17 71
O 51 1.3 27 117 11 8
O 64 3.9 67 73 19 -71
O 53 1.3 29 115 1 -11
O 13 2.9 78 63 82 75
O 55 1.3 31 115 3 11
O 15 2.9 80 63 84 -75
O 53 1.2 29 118 11 -17
O 54 1.2 30 118 63 -42
O 55 1.2 31 118 11 17
O 56 1.2 32 118 61 42
O 57 1.3 33 116 1 8
O 58 1.3 34 116 2 8
O 59 1.3 35 116 3 -8
O 60 1.3 36 116 4 -8
O 57 1.3 33 117 6 0
O 58 1.3 34 117 5 0
O 59 1.3 35 117 8 0
O 60 1.3 36 117 7 0 | Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C C C C I I I I I I I I O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_Zn3H6C6(IO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.2
_cell_length_b 11.7
_cell_length_c 15.05
_cell_angle_alpha 88.4
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3H6C6(IO6)2
_chemical_formula_sum 'Zn12 H24 C24 I8 O48'
_cell_volume 1795.48
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.58 0.26 0.37 1.0
Zn Zn1 1 0.08 0.24 0.13 1.0
Zn Zn2 1 0.42 0.74 0.63 1.0
Zn Zn3 1 0.92 0.76 0.87 1.0
Zn Zn4 1 0.39 0.24 0.19 1.0
Zn Zn5 1 0.89 0.26 0.31 1.0
Zn Zn6 1 0.61 0.76 0.81 1.0
Zn Zn7 1 0.11 0.74 0.69 1.0
Zn Zn8 1 0.5 0.0 0.5 1.0
Zn Zn9 1 0.0 0.5 0.0 1.0
Zn Zn10 1 0.5 0.5 0.5 1.0
Zn Zn11 1 0.0 0.0 0.0 1.0
H H12 1 0.75 0.36 0.13 1.0
H H13 1 0.25 0.14 0.37 1.0
H H14 1 0.25 0.64 0.87 1.0
H H15 1 0.75 0.86 0.63 1.0
H H16 1 0.46 0.98 0.23 1.0
H H17 1 0.96 0.52 0.27 1.0
H H18 1 0.54 0.02 0.77 1.0
H H19 1 0.04 0.48 0.73 1.0
H H20 1 0.89 0.06 0.46 1.0
H H21 1 0.39 0.44 0.04 1.0
H H22 1 0.11 0.94 0.54 1.0
H H23 1 0.61 0.56 0.96 1.0
H H24 1 0.31 0.49 0.26 1.0
H H25 1 0.81 0.01 0.24 1.0
H H26 1 0.69 0.51 0.74 1.0
H H27 1 0.19 0.99 0.76 1.0
H H28 1 0.34 0.19 0.57 1.0
H H29 1 0.84 0.31 0.93 1.0
H H30 1 0.66 0.81 0.43 1.0
H H31 1 0.16 0.69 0.07 1.0
H H32 1 0.8 0.49 0.49 1.0
H H33 1 0.3 0.01 0.01 1.0
H H34 1 0.2 0.51 0.51 1.0
H H35 1 0.7 0.99 0.99 1.0
C C36 1 0.67 0.33 0.17 1.0
C C37 1 0.17 0.17 0.33 1.0
C C38 1 0.33 0.67 0.83 1.0
C C39 1 0.83 0.83 0.67 1.0
C C40 1 0.49 0.02 0.29 1.0
C C41 1 0.99 0.48 0.21 1.0
C C42 1 0.51 0.98 0.71 1.0
C C43 1 0.01 0.52 0.79 1.0
C C44 1 0.78 0.08 0.45 1.0
C C45 1 0.28 0.42 0.05 1.0
C C46 1 0.22 0.92 0.55 1.0
C C47 1 0.72 0.58 0.95 1.0
C C48 1 0.38 0.45 0.32 1.0
C C49 1 0.88 0.05 0.18 1.0
C C50 1 0.62 0.55 0.68 1.0
C C51 1 0.12 0.95 0.82 1.0
C C52 1 0.4 0.24 0.53 1.0
C C53 1 0.9 0.26 0.97 1.0
C C54 1 0.6 0.76 0.47 1.0
C C55 1 0.1 0.74 0.03 1.0
C C56 1 0.78 0.42 0.45 1.0
C C57 1 0.28 0.08 0.05 1.0
C C58 1 0.22 0.58 0.55 1.0
C C59 1 0.72 0.92 0.95 1.0
I I60 1 0.19 0.77 0.29 1.0
I I61 1 0.69 0.73 0.21 1.0
I I62 1 0.81 0.23 0.71 1.0
I I63 1 0.31 0.27 0.79 1.0
I I64 1 0.96 0.77 0.38 1.0
I I65 1 0.46 0.73 0.12 1.0
I I66 1 0.04 0.23 0.62 1.0
I I67 1 0.54 0.27 0.88 1.0
O O68 1 0.7 0.3 0.26 1.0
O O69 1 0.2 0.2 0.24 1.0
O O70 1 0.3 0.7 0.74 1.0
O O71 1 0.8 0.8 0.76 1.0
O O72 1 0.56 0.31 0.14 1.0
O O73 1 0.06 0.19 0.36 1.0
O O74 1 0.44 0.69 0.86 1.0
O O75 1 0.94 0.81 0.64 1.0
O O76 1 0.49 0.13 0.28 1.0
O O77 1 0.99 0.37 0.22 1.0
O O78 1 0.51 0.87 0.72 1.0
O O79 1 0.01 0.63 0.78 1.0
O O80 1 0.5 0.97 0.36 1.0
O O81 1 1.0 0.53 0.14 1.0
O O82 1 0.5 0.03 0.64 1.0
O O83 1 0.0 0.47 0.86 1.0
O O84 1 0.76 0.16 0.39 1.0
O O85 1 0.26 0.34 0.11 1.0
O O86 1 0.24 0.84 0.61 1.0
O O87 1 0.74 0.66 0.89 1.0
O O88 1 0.7 0.02 0.49 1.0
O O89 1 0.2 0.48 0.01 1.0
O O90 1 0.3 0.98 0.51 1.0
O O91 1 0.8 0.52 0.99 1.0
O O92 1 0.42 0.35 0.31 1.0
O O93 1 0.92 0.15 0.19 1.0
O O94 1 0.58 0.65 0.69 1.0
O O95 1 0.08 0.85 0.81 1.0
O O96 1 0.41 0.52 0.38 1.0
O O97 1 0.91 0.98 0.12 1.0
O O98 1 0.59 0.48 0.62 1.0
O O99 1 0.09 0.02 0.88 1.0
O O100 1 0.48 0.19 0.48 1.0
O O101 1 0.98 0.31 0.02 1.0
O O102 1 0.52 0.81 0.52 1.0
O O103 1 0.02 0.69 0.98 1.0
O O104 1 0.39 0.35 0.53 1.0
O O105 1 0.89 0.15 0.97 1.0
O O106 1 0.61 0.65 0.47 1.0
O O107 1 0.11 0.85 0.03 1.0
O O108 1 0.66 0.4 0.44 1.0
O O109 1 0.16 0.1 0.06 1.0
O O110 1 0.34 0.6 0.56 1.0
O O111 1 0.84 0.9 0.94 1.0
O O112 1 0.87 0.38 0.4 1.0
O O113 1 0.37 0.12 0.1 1.0
O O114 1 0.13 0.62 0.6 1.0
O O115 1 0.63 0.88 0.9 1.0
| Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C C C C I I I I I I I I O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 76 o o o 0 100 o o o 0 92 o o o 0 84 o o o 0 68 o o o 0 108 o o o 1 93 - o o 1 101 - o o 1 77 - o o 1 109 o o o 1 69 o o o 1 85 o o o 2 110 o o o 2 70 o o o 2 86 o o o 2 94 o o o 2 102 o o o 2 78 o o o 3 87 o o o 3 71 o o o 3 111 o o o 3 79 + o o 3 103 + o o 3 95 + o o 4 113 o o o 4 69 o o o 4 85 o o o 4 76 o o o 4 72 o o o 4 92 o o o 5 84 o o o 5 68 o o o 5 112 o o o 5 93 o o o 5 73 + o o 5 77 o o o 6 94 o o o 6 74 o o o 6 78 o o o 6 87 o o o 6 71 o o o 6 115 o o o 7 79 o o o 7 75 - o o 7 95 o o o 7 114 o o o 7 70 o o o 7 86 o o o 8 80 o - o 8 90 o - o 8 100 o o o 8 102 o - o 8 88 o o o 8 82 o o o 9 101 - o o 9 91 - o - 9 81 - o o 9 83 o o - 9 89 o o o 9 103 o o - 10 104 o o o 10 96 o o o 10 110 o o o 10 108 o o o 10 98 o o o 10 106 o o o 11 111 - - - 11 97 - - o 11 105 - o - 11 107 o - o 11 99 o o - 11 109 o o o 12 36 o o o 13 37 o o o 14 38 o o o 15 39 o o o 16 40 o + o 16 60 o o o 16 61 o o o 16 65 o o o 17 41 o o o 17 60 + o o 17 61 o o o 17 64 o o o 18 42 o - o 18 62 o o o 18 63 o o o 18 67 o o o 19 43 o o o 19 62 - o o 19 63 o o o 19 66 o o o 20 44 o o o 20 64 o - o 20 66 + o o 21 45 o o o 21 65 o o o 21 67 o o - 22 46 o o o 22 64 - o o 22 66 o + o 23 47 o o o 23 65 o o + 23 67 o o o 24 48 o o o 24 60 o o o 25 49 o o o 25 61 o - o 26 50 o o o 26 62 o o o 27 51 o o o 27 63 o + o 28 52 o o o 28 63 o o o 28 66 o o o 29 53 o o o 29 62 o o o 29 67 o o o 30 54 o o o 30 61 o o o 30 64 o o o 31 55 o o o 31 60 o o o 31 65 o o o 32 56 o o o 33 57 o o o 34 58 o o o 35 59 o o o 36 72 o o o 36 68 o o o 37 73 o o o 37 69 o o o 38 70 o o o 38 74 o o o 39 71 o o o 39 75 o o o 40 80 o - o 40 76 o o o 41 77 o o o 41 81 o o o 42 78 o o o 42 82 o + o 43 83 o o o 43 79 o o o 44 88 o o o 44 84 o o o 45 85 o o o 45 89 o o o 46 86 o o o 46 90 o o o 47 91 o o o 47 87 o o o 48 92 o o o 48 96 o o o 49 97 o - o 49 93 o o o 50 98 o o o 50 94 o o o 51 95 o o o 51 99 o + o 52 104 o o o 52 100 o o o 53 105 o o o 53 101 o o + 54 102 o o o 54 106 o o o 55 103 o o - 55 107 o o o 56 108 o o o 56 112 o o o 57 109 o o o 57 113 o o o 58 114 o o o 58 110 o o o 59 115 o o o 59 111 o o o 60 64 - o o 60 65 o o o 60 96 o o o 61 65 o o o 61 97 o o o 61 64 o o o 62 98 o o o 62 67 o o o 62 66 + o o 63 66 o o o 63 99 o o o 63 67 o o o | data_Zn3H6C6(IO6)2
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 11.7
_cell_length_b 10.2
_cell_length_c 18.8
_cell_angle_alpha 90.0
_cell_angle_beta 126.86
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural Zn3H6C6(IO6)2
_chemical_formula_sum 'Zn12 H24 C24 I8 O48'
_cell_volume 1795.48
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 4 0.37 0.58 0.63 1.0
Zn Zn1 4 0.43 0.61 0.19 1.0
Zn Zn2 2 0.0 0.0 0.0 1.0
Zn Zn3 2 0.5 0.0 0.0 1.0
H H4 4 0.02 0.7 0.01 1.0
H H5 4 0.21 0.54 0.23 1.0
H H6 4 0.23 0.16 0.93 1.0
H H7 4 0.25 0.19 0.24 1.0
H H8 4 0.49 0.61 0.04 1.0
H H9 4 0.5 0.25 0.63 1.0
C C10 4 0.13 0.72 0.05 1.0
C C11 4 0.23 0.1 0.97 1.0
C C12 4 0.23 0.12 0.18 1.0
C C13 4 0.32 0.51 0.29 1.0
C C14 4 0.48 0.72 0.05 1.0
C C15 4 0.5 0.67 0.83 1.0
I I16 4 0.06 0.69 0.79 1.0
I I17 4 0.14 0.04 0.38 1.0
O O18 4 0.1 0.09 0.12 1.0
O O19 4 0.12 0.11 0.97 1.0
O O20 4 0.17 0.66 0.56 1.0
O O21 4 0.21 0.63 0.1 1.0
O O22 4 0.33 0.5 0.36 1.0
O O23 4 0.34 0.02 0.02 1.0
O O24 4 0.34 0.08 0.19 1.0
O O25 4 0.42 0.51 0.28 1.0
O O26 4 0.44 0.7 0.74 1.0
O O27 4 0.45 0.06 0.64 1.0
O O28 4 0.45 0.74 0.11 1.0
O O29 4 0.49 0.7 0.51 1.0
| P2_1/c
Zn (2a) [O][Zn]([O])([O])([O])([O])[O]
Zn (2b) [O][Zn]([O])([O])([O])([O])[O]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
H (4e) [CH]
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
I (4e) [H].[H].[H].II.[I]
I (4e) [H].[H].[H].[H].[H].II.[I]
C (4e) [O]C=O
C (4e) [O]C=O
C (4e) [O]C=O
C (4e) [O]C=O
C (4e) [O]C=O
C (4e) [O]C=O
Zn (4e) [O][Zn]([O])([O])([O])([O])[O]
Zn (4e) [O][Zn]([O])([O])([O])([O])[O] | C24H24I8O48Zn12 |
Fe Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O O O 5.04 5.27 7.77 90 90 90 | 5.0 5.3 7.8
90 90 90
Fe
0.50 0.50 0.50
Fe
0.00 0.00 0.00
Fe
0.50 0.50 0.00
Fe
0.00 0.00 0.50
Fe
0.98 0.56 0.75
Fe
0.48 0.94 0.25
Fe
0.02 0.44 0.25
Fe
0.52 0.06 0.75
O
0.18 0.68 0.42
O
0.68 0.82 0.92
O
0.82 0.32 0.58
O
0.32 0.18 0.08
O
0.18 0.69 0.09
O
0.68 0.81 0.59
O
0.82 0.31 0.91
O
0.32 0.19 0.41
O
0.65 0.58 0.25
O
0.15 0.92 0.75
O
0.35 0.42 0.75
O
0.85 0.08 0.25 | mb-mp-gap-000769 | Fe
Fe 1 5.3
Fe 2 3.6 1 47
Fe 1 3.6 2 47 3 -180
Fe 1 3.1 4 128 3 -142
Fe 3 3.0 1 50 5 -85
Fe 4 3.0 2 50 1 41
Fe 1 3.0 4 58 5 2
O 1 2.0 7 39 6 56
O 5 2.4 1 86 8 -93
O 1 2.0 5 39 8 -56
O 2 2.0 3 23 7 -76
O 3 2.0 7 39 6 -54
O 1 2.0 5 50 10 58
O 5 2.0 8 41 11 -158
O 4 2.0 1 24 7 74
O 6 2.1 1 44 3 -33
O 9 2.9 14 63 10 29
O 8 2.1 1 44 15 74
O 17 2.8 11 58 16 -76 | Fe Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O O O | data_Fe2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04
_cell_length_b 5.27
_cell_length_c 7.77
_cell_angle_alpha 90.0
_cell_angle_beta 90.09
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2O3
_chemical_formula_sum 'Fe8 O12'
_cell_volume 206.16
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.5 0.5 0.5 1.0
Fe Fe1 1 0.0 0.0 0.0 1.0
Fe Fe2 1 0.5 0.5 0.0 1.0
Fe Fe3 1 0.0 0.0 0.5 1.0
Fe Fe4 1 0.98 0.56 0.75 1.0
Fe Fe5 1 0.48 0.94 0.25 1.0
Fe Fe6 1 0.02 0.44 0.25 1.0
Fe Fe7 1 0.52 0.06 0.75 1.0
O O8 1 0.18 0.68 0.42 1.0
O O9 1 0.68 0.82 0.92 1.0
O O10 1 0.82 0.32 0.58 1.0
O O11 1 0.32 0.18 0.08 1.0
O O12 1 0.18 0.69 0.09 1.0
O O13 1 0.68 0.81 0.59 1.0
O O14 1 0.82 0.31 0.91 1.0
O O15 1 0.32 0.19 0.41 1.0
O O16 1 0.65 0.58 0.25 1.0
O O17 1 0.15 0.92 0.75 1.0
O O18 1 0.35 0.42 0.75 1.0
O O19 1 0.85 0.08 0.25 1.0
| Fe Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O O O 0 15 o o o 0 18 o o o 0 8 o o o 0 10 o o o 0 16 o o o 0 13 o o o 1 9 - - - 1 14 - o - 1 19 - o o 1 17 o - - 1 12 o - o 1 11 o o o 2 18 o o - 2 11 o o o 2 12 o o o 2 14 o o - 2 9 o o - 2 16 o o o 3 13 - - o 3 19 - o o 3 10 - o o 3 8 o - o 3 17 o - o 3 15 o o o 4 10 o o o 4 14 o o o 4 13 o o o 4 18 + o o 4 17 + o o 5 12 o o o 5 11 o + o 5 15 o + o 5 16 o o o 5 19 o + o 6 19 - o o 6 16 - o o 6 15 o o o 6 12 o o o 6 8 o o o 7 17 o - o 7 18 o o o 7 13 o - o 7 9 o - o 7 14 o o o | data_Fe2O3
_symmetry_space_group_name_H-M Pnma
_cell_length_a 5.27
_cell_length_b 7.77
_cell_length_c 5.04
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural Fe2O3
_chemical_formula_sum 'Fe8 O12'
_cell_volume 206.17
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 4 0.0 0.0 0.0 1.0
Fe Fe1 4 0.06 0.75 0.52 1.0
O O2 8 0.18 0.08 0.32 1.0
O O3 4 0.08 0.25 0.85 1.0
| P2_1/c
Fe (2a) [O][Fe]([O])([O])([O])([O])[O]
Fe (2d) [O][Fe]([O])([O])([O])([O])[O]
O (4e) [Fe]O[Fe]1[Fe]O[Fe]1
O (4e) [Fe]O[Fe][Fe]O[Fe]
O (4e) [Fe][Fe]O[Fe].[Fe]
Fe (4e) [O][Fe]([O])([O])([O])([O])[O] | Fe8O12 |
Si Si Si Si Si Si C C C C C C Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 9.6 9.6 9.65 95 95 101 | 9.6 9.6 9.7
95 95 101
Si
0.41 0.18 0.76
Si
0.59 0.82 0.24
Si
0.82 0.59 0.24
Si
0.18 0.41 0.76
Si
0.89 0.89 0.69
Si
0.11 0.11 0.31
C
0.77 0.77 0.30
C
0.23 0.23 0.70
C
0.94 0.94 0.51
C
0.06 0.06 0.49
C
0.86 0.86 0.40
C
0.14 0.14 0.60
Cl
0.44 0.19 0.97
Cl
0.56 0.81 0.03
Cl
0.81 0.56 0.03
Cl
0.19 0.44 0.97
Cl
0.57 0.32 0.70
Cl
0.43 0.68 0.30
Cl
0.68 0.43 0.30
Cl
0.32 0.57 0.70
Cl
0.41 0.98 0.67
Cl
0.59 0.02 0.33
Cl
0.02 0.59 0.33
Cl
0.98 0.41 0.67
Cl
0.84 0.07 0.80
Cl
0.16 0.93 0.20
Cl
0.93 0.16 0.20
Cl
0.07 0.84 0.80
Cl
0.73 0.73 0.67
Cl
0.27 0.27 0.33 | mb-mp-gap-000785 | Si
Si 1 8.3
Si 2 3.3 1 66
Si 1 3.3 2 66 3 -180
Si 2 4.8 3 70 1 71
Si 1 4.8 4 70 3 -71
C 2 1.9 3 28 5 28
C 1 1.9 4 28 6 -28
C 5 1.9 7 41 2 -107
C 6 1.9 8 41 1 107
C 7 1.3 9 2 5 -180
C 8 1.3 10 2 6 -180
Cl 1 2.0 8 112 4 58
Cl 2 2.0 7 112 3 -58
Cl 3 2.0 7 112 14 28
Cl 4 2.0 8 112 13 -28
Cl 1 2.0 8 110 13 -121
Cl 2 2.0 7 110 14 121
Cl 3 2.0 7 110 15 -121
Cl 4 2.0 8 110 16 121
Cl 20 3.9 18 65 2 49
Cl 19 3.9 17 65 1 -49
Cl 18 3.9 20 65 4 49
Cl 17 3.9 19 65 3 -49
Cl 24 3.7 17 63 1 3
Cl 23 3.7 18 63 2 -3
Cl 22 3.7 19 63 3 3
Cl 21 3.7 20 63 4 -3
Cl 5 2.0 11 85 9 180
Cl 6 2.0 12 85 10 180 | Si Si Si Si Si Si C C C C C C Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl | data_SiCCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.6
_cell_length_b 9.6
_cell_length_c 9.65
_cell_angle_alpha 95.99
_cell_angle_beta 95.99
_cell_angle_gamma 101.05
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiCCl3
_chemical_formula_sum 'Si6 C6 Cl18'
_cell_volume 860.7
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.41 0.18 0.76 1.0
Si Si1 1 0.59 0.82 0.24 1.0
Si Si2 1 0.82 0.59 0.24 1.0
Si Si3 1 0.18 0.41 0.76 1.0
Si Si4 1 0.89 0.89 0.69 1.0
Si Si5 1 0.11 0.11 0.31 1.0
C C6 1 0.77 0.77 0.3 1.0
C C7 1 0.23 0.23 0.7 1.0
C C8 1 0.94 0.94 0.51 1.0
C C9 1 0.06 0.06 0.49 1.0
C C10 1 0.86 0.86 0.4 1.0
C C11 1 0.14 0.14 0.6 1.0
Cl Cl12 1 0.44 0.19 0.97 1.0
Cl Cl13 1 0.56 0.81 0.03 1.0
Cl Cl14 1 0.81 0.56 0.03 1.0
Cl Cl15 1 0.19 0.44 0.97 1.0
Cl Cl16 1 0.57 0.32 0.7 1.0
Cl Cl17 1 0.43 0.68 0.3 1.0
Cl Cl18 1 0.68 0.43 0.3 1.0
Cl Cl19 1 0.32 0.57 0.7 1.0
Cl Cl20 1 0.41 0.98 0.67 1.0
Cl Cl21 1 0.59 0.02 0.33 1.0
Cl Cl22 1 0.02 0.59 0.33 1.0
Cl Cl23 1 0.98 0.41 0.67 1.0
Cl Cl24 1 0.84 0.07 0.8 1.0
Cl Cl25 1 0.16 0.93 0.2 1.0
Cl Cl26 1 0.93 0.16 0.2 1.0
Cl Cl27 1 0.07 0.84 0.8 1.0
Cl Cl28 1 0.73 0.73 0.67 1.0
Cl Cl29 1 0.27 0.27 0.33 1.0
| Si Si Si Si Si Si C C C C C C Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 7 o o o 0 20 o - o 0 16 o o o 0 12 o o o 1 13 o o o 1 17 o o o 1 21 o + o 1 6 o o o 2 18 o o o 2 6 o o o 2 14 o o o 2 22 + o o 3 23 - o o 3 15 o o o 3 7 o o o 3 19 o o o 4 28 o o o 4 24 o + o 4 27 + o o 4 8 o o o 5 9 o o o 5 26 - o o 5 25 o - o 5 29 o o o 6 10 o o o 7 11 o o o 8 10 o o o 8 9 + + o 9 11 o o o | data_SiCCl3
_symmetry_space_group_name_H-M C2/m
_cell_length_a 12.2
_cell_length_b 14.82
_cell_length_c 9.65
_cell_angle_alpha 90.0
_cell_angle_beta 99.44
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural SiCCl3
_chemical_formula_sum 'Si12 C12 Cl36'
_cell_volume 1721.41
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 8 0.21 0.39 0.24 1.0
Si Si1 4 0.11 0.0 0.31 1.0
C C2 4 0.06 0.0 0.49 1.0
C C3 4 0.14 0.0 0.6 1.0
C C4 4 0.23 0.0 0.7 1.0
Cl Cl5 8 0.05 0.11 0.2 1.0
Cl Cl6 8 0.05 0.37 0.3 1.0
Cl Cl7 8 0.19 0.37 0.03 1.0
Cl Cl8 8 0.2 0.22 0.67 1.0
Cl Cl9 4 0.23 0.5 0.67 1.0
| C2/m
C (2i) [C]#[C]
C (2i) [C][C]=[C]
C (2i) [C][C][C]
Si (2i) [C][Si](Cl)(Cl)Cl
Cl (2i) [Si]Cl
Si (4j) [C][Si](Cl)(Cl)Cl
Cl (4j) [Si]Cl
Cl (4j) [Si]Cl
Cl (4j) [Si]Cl
Cl (4j) [Si]Cl | C6Cl18Si6 |
Na Ni Ni Mo Mo O O O O O O O O O O 5.77 5.77 7.89 65 65 61 | 5.8 5.8 7.9
65 65 61
Na
0.00 0.00 0.00
Ni
0.50 0.00 0.50
Ni
0.00 0.50 0.50
Mo
0.43 0.43 0.77
Mo
0.57 0.57 0.23
O
0.72 0.72 0.99
O
0.28 0.28 0.01
O
0.33 0.33 0.62
O
0.67 0.67 0.38
O
0.30 0.79 0.74
O
0.70 0.21 0.26
O
0.21 0.70 0.26
O
0.79 0.30 0.74
O
0.19 0.19 0.42
O
0.81 0.81 0.58 | mb-mp-gap-000793 | Na
Ni 1 5.8
Ni 2 3.0 1 75
Mo 2 3.7 3 66 1 176
Mo 2 3.2 3 63 4 -75
O 4 4.0 5 121 2 149
O 1 2.8 2 39 3 71
O 4 1.9 3 24 2 3
O 5 1.9 4 45 8 180
O 4 1.8 9 72 8 -122
O 5 1.8 2 34 8 159
O 5 1.8 3 34 8 -159
O 4 1.8 9 72 10 -116
O 2 1.8 3 36 8 -179
O 9 2.6 10 59 13 -69 | Na Ni Ni Mo Mo O O O O O O O O O O | data_NaNi2(MoO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77
_cell_length_b 5.77
_cell_length_c 7.89
_cell_angle_alpha 65.41
_cell_angle_beta 65.41
_cell_angle_gamma 61.88
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNi2(MoO5)2
_chemical_formula_sum 'Na1 Ni2 Mo2 O10'
_cell_volume 202.57
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.0 0.0 0.0 1.0
Ni Ni1 1 0.5 0.0 0.5 1.0
Ni Ni2 1 0.0 0.5 0.5 1.0
Mo Mo3 1 0.43 0.43 0.77 1.0
Mo Mo4 1 0.57 0.57 0.23 1.0
O O5 1 0.72 0.72 0.99 1.0
O O6 1 0.28 0.28 0.01 1.0
O O7 1 0.33 0.33 0.62 1.0
O O8 1 0.67 0.67 0.38 1.0
O O9 1 0.3 0.79 0.74 1.0
O O10 1 0.7 0.21 0.26 1.0
O O11 1 0.21 0.7 0.26 1.0
O O12 1 0.79 0.3 0.74 1.0
O O13 1 0.19 0.19 0.42 1.0
O O14 1 0.81 0.81 0.58 1.0
| Na Ni Ni Mo Mo O O O O O O O O O O 0 5 - - - 0 12 - o - 0 10 - o o 0 9 o - - 0 11 o - o 0 6 o o o 1 9 o - o 1 13 o o o 1 7 o o o 1 8 o - o 1 14 o - o 1 10 o o o 2 12 - o o 2 8 - o o 2 14 - o o 2 13 o o o 2 7 o o o 2 11 o o o 3 7 o o o 3 6 o o + 3 12 o o o 3 9 o o o 4 10 o o o 4 11 o o o 4 5 o o - 4 8 o o o | data_NaNi2(MoO5)2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.9
_cell_length_b 5.93
_cell_length_c 7.89
_cell_angle_alpha 90.0
_cell_angle_beta 119.02
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural NaNi2(MoO5)2
_chemical_formula_sum 'Na2 Ni4 Mo4 O20'
_cell_volume 405.14
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 2 0.0 0.0 0.0 1.0
Ni Ni1 4 0.25 0.25 0.5 1.0
Mo Mo2 4 0.07 0.5 0.77 1.0
O O3 8 0.04 0.25 0.26 1.0
O O4 4 0.17 0.5 0.62 1.0
O O5 4 0.19 0.0 0.58 1.0
O O6 4 0.22 0.5 0.01 1.0
| C2/m
Na (1a) [O][Na].[O].[O].[O].[O].[O]
Ni (2f) [O][Ni]([O])([O])([O])([O])[O]
O (2i) O=[Mo]
O (2i) [Ni]O[Mo].[Ni]
O (2i) [Ni]O[Ni]
Mo (2i) [O][Mo]([O])([O])[O]
O (4j) [Ni]O[Mo].[Na] | Mo2NaNi2O10 |
Sm Sm Sm Sm H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C N N N N N N N N N N N N N N N N N N N N N N N N O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 7.03 16.43 14.62 101 90 90 | 7.0 16.4 14.6
101 90 90
Sm
0.64 0.18 0.79
Sm
0.36 0.82 0.21
Sm
0.14 0.82 0.71
Sm
0.86 0.18 0.29
H
0.35 0.73 0.37
H
0.65 0.27 0.63
H
0.85 0.27 0.13
H
0.15 0.73 0.87
H
0.57 0.79 0.72
H
0.43 0.21 0.28
H
0.07 0.21 0.78
H
0.93 0.79 0.22
H
0.48 0.72 0.91
H
0.52 0.28 0.09
H
0.98 0.28 0.59
H
0.02 0.72 0.41
H
0.94 0.76 0.87
H
0.06 0.24 0.13
H
0.44 0.24 0.63
H
0.56 0.76 0.37
H
0.36 0.65 0.95
H
0.64 0.35 0.05
H
0.86 0.35 0.55
H
0.14 0.65 0.45
H
0.52 0.83 0.83
H
0.48 0.17 0.17
H
0.02 0.17 0.67
H
0.98 0.83 0.33
H
0.85 0.68 0.71
H
0.15 0.32 0.29
H
0.35 0.32 0.79
H
0.65 0.68 0.21
H
0.79 0.71 0.62
H
0.21 0.29 0.38
H
0.29 0.29 0.88
H
0.71 0.71 0.12
H
0.87 0.39 0.70
H
0.13 0.61 0.30
H
0.37 0.61 0.80
H
0.63 0.39 0.20
H
0.76 0.50 0.51
H
0.24 0.50 0.49
H
0.26 0.50 0.99
H
0.74 0.50 0.01
H
0.75 0.99 0.92
H
0.25 0.01 0.08
H
0.25 0.01 0.58
H
0.75 0.99 0.42
H
0.36 0.84 0.53
H
0.64 0.16 0.47
H
0.86 0.16 0.97
H
0.14 0.84 0.03
H
0.93 0.24 0.95
H
0.07 0.76 0.05
H
0.43 0.76 0.55
H
0.57 0.24 0.45
C
0.84 0.55 0.88
C
0.16 0.45 0.12
C
0.34 0.45 0.62
C
0.66 0.55 0.38
C
0.88 0.86 0.51
C
0.12 0.14 0.49
C
0.38 0.14 0.99
C
0.62 0.86 0.01
C
0.80 0.98 0.74
C
0.20 0.02 0.26
C
0.30 0.02 0.76
C
0.70 0.98 0.24
C
0.83 0.60 0.97
C
0.17 0.40 0.03
C
0.33 0.40 0.53
C
0.67 0.60 0.47
C
0.76 0.40 0.89
C
0.24 0.60 0.11
C
0.26 0.60 0.61
C
0.74 0.40 0.39
C
0.82 0.46 0.85
C
0.18 0.54 0.15
C
0.32 0.54 0.65
C
0.68 0.46 0.35
C
0.80 0.94 0.55
C
0.20 0.06 0.45
C
0.30 0.06 0.95
C
0.70 0.94 0.05
C
0.77 0.99 0.64
C
0.23 0.01 0.36
C
0.27 0.01 0.86
C
0.73 0.99 0.14
N
0.91 0.52 0.73
N
0.09 0.48 0.27
N
0.41 0.48 0.77
N
0.59 0.52 0.23
N
0.89 0.58 0.80
N
0.11 0.42 0.20
N
0.39 0.42 0.70
N
0.61 0.58 0.30
N
0.19 0.93 0.95
N
0.81 0.07 0.05
N
0.69 0.07 0.55
N
0.31 0.93 0.45
N
0.87 0.45 0.75
N
0.13 0.55 0.25
N
0.37 0.55 0.75
N
0.63 0.45 0.25
N
0.75 1.00 1.00
N
0.25 0.00 0.00
N
0.25 0.00 0.50
N
0.75 1.00 0.50
N
0.20 0.93 0.87
N
0.80 0.07 0.13
N
0.70 0.07 0.63
N
0.30 0.93 0.37
O
0.74 0.32 0.84
O
0.26 0.68 0.16
O
0.24 0.68 0.66
O
0.76 0.32 0.34
O
0.86 0.68 0.99
O
0.14 0.32 0.01
O
0.36 0.32 0.51
O
0.64 0.68 0.49
O
0.65 0.83 0.93
O
0.35 0.17 0.07
O
0.15 0.17 0.57
O
0.85 0.83 0.43
O
0.44 0.77 0.35
O
0.56 0.23 0.65
O
0.94 0.23 0.15
O
0.06 0.77 0.85
O
0.87 0.91 0.75
O
0.13 0.09 0.25
O
0.37 0.09 0.75
O
0.63 0.91 0.25
O
0.72 0.42 0.98
O
0.28 0.58 0.02
O
0.22 0.58 0.52
O
0.78 0.42 0.48
O
0.24 0.97 0.69
O
0.76 0.03 0.31
O
0.74 0.03 0.81
O
0.26 0.97 0.19
O
0.73 0.57 0.54
O
0.27 0.43 0.46
O
0.23 0.43 0.96
O
0.77 0.57 0.04
O
0.38 0.68 0.90
O
0.62 0.32 0.10
O
0.88 0.32 0.60
O
0.12 0.68 0.40
O
0.98 0.82 0.56
O
0.02 0.18 0.44
O
0.48 0.18 0.94
O
0.52 0.82 0.06
O
0.83 0.73 0.68
O
0.17 0.27 0.32
O
0.33 0.27 0.82
O
0.67 0.73 0.18
O
0.46 0.82 0.77
O
0.54 0.18 0.23
O
0.96 0.18 0.73
O
0.04 0.82 0.27
O
0.38 0.81 0.58
O
0.62 0.19 0.42
O
0.88 0.19 0.92
O
0.12 0.81 0.08 | mb-mp-gap-000795 | Sm
Sm 1 15.0
Sm 2 7.5 1 48
Sm 1 7.5 2 48 3 -180
H 2 3.0 3 32 4 4
H 1 3.0 4 32 5 -4
H 4 3.0 6 129 5 2
H 3 3.0 5 129 6 -2
H 3 3.1 8 79 5 -63
H 4 3.1 7 79 6 63
H 1 4.0 6 84 10 -69
H 2 4.0 5 84 9 69
H 8 2.5 9 57 3 -168
H 7 2.5 10 57 4 168
H 6 2.5 4 58 1 86
H 5 2.5 3 58 2 -86
H 13 3.4 9 63 8 -175
H 14 3.4 10 63 7 175
H 6 1.6 1 78 11 -23
H 5 1.6 2 78 12 23
H 13 1.6 8 71 9 -152
H 14 1.6 7 71 10 152
H 15 1.6 6 71 19 101
H 16 1.6 5 71 20 -101
H 9 1.6 13 40 8 86
H 10 1.6 14 40 7 -86
H 11 1.6 19 67 1 -140
H 12 1.6 20 67 2 140
H 17 2.6 9 50 25 151
H 18 2.6 10 50 26 -151
H 19 2.6 11 50 6 -28
H 20 2.6 12 50 5 28
H 29 1.6 9 63 25 -171
H 30 1.6 10 63 26 171
H 31 1.6 11 63 1 -77
H 32 1.6 12 63 2 77
H 23 2.2 15 75 6 70
H 24 2.2 16 75 5 -70
H 21 2.2 13 75 8 70
H 22 2.2 14 75 7 -70
H 23 2.8 33 22 29 165
H 24 2.8 34 22 30 -165
H 21 2.8 35 22 31 165
H 22 2.8 36 22 32 -165
H 25 3.2 17 73 9 -115
H 26 3.2 18 73 10 115
H 27 3.2 19 73 11 -115
H 28 3.2 20 73 12 115
H 5 2.7 20 74 3 17
H 6 2.7 19 74 4 -17
H 1 3.1 35 101 31 143
H 2 3.1 36 101 32 -143
H 51 1.6 1 77 35 -84
H 52 1.6 2 77 36 84
H 49 1.6 5 70 9 -8
H 50 1.6 6 70 10 8
C 37 3.2 29 50 17 18
C 38 3.2 30 50 18 -18
C 42 2.4 39 41 41 76
C 41 2.4 40 41 42 -76
C 28 2.7 48 57 20 -71
C 27 2.7 47 57 19 71
C 35 3.2 51 44 1 113
C 36 3.2 52 44 2 -113
C 45 2.7 9 56 61 14
C 46 2.7 10 56 62 -14
C 47 2.7 11 56 1 60
C 48 2.7 12 56 2 -60
C 57 1.5 13 62 17 82
C 58 1.5 14 62 18 -82
C 59 1.5 42 55 34 12
C 60 1.5 41 55 33 -12
C 57 2.7 37 57 53 -24
C 58 2.7 38 57 54 24
C 42 2.3 59 69 24 0
C 41 2.3 60 69 23 0
C 57 1.4 73 24 37 -3
C 58 1.4 74 24 38 3
C 59 1.4 75 24 39 -3
C 60 1.4 76 24 40 3
C 61 1.5 48 49 65 0
C 62 1.5 47 49 66 0
C 63 1.5 67 44 1 -156
C 64 1.5 68 44 2 156
C 81 1.4 65 23 61 -176
C 82 1.4 66 23 62 176
C 83 1.4 67 23 63 -176
C 84 1.4 68 23 64 176
N 37 2.1 57 42 77 178
N 38 2.1 58 42 78 -178
N 39 2.1 59 42 79 178
N 40 2.1 60 42 80 -178
N 89 1.3 57 36 77 179
N 90 1.3 58 36 78 -179
N 91 1.3 59 36 79 179
N 92 1.3 60 36 80 -179
N 25 3.2 8 63 3 83
N 26 3.2 7 63 4 -83
N 50 2.0 19 84 47 -50
N 49 2.0 20 84 48 50
N 37 1.1 89 35 77 0
N 38 1.1 90 35 78 0
N 39 1.1 91 35 79 0
N 40 1.1 92 35 80 0
N 45 1.0 25 113 65 -177
N 46 1.0 26 113 66 177
N 47 1.0 82 29 86 1
N 48 1.0 81 29 85 -1
N 97 1.3 3 32 25 90
N 98 1.3 4 32 26 -90
N 99 1.3 1 32 50 174
N 100 1.3 2 32 49 -174
O 73 1.3 77 118 1 5
O 74 1.3 78 118 2 -5
O 75 1.3 79 118 3 5
O 76 1.3 80 118 4 -5
O 69 1.2 57 123 17 -4
O 70 1.2 58 123 18 4
O 71 1.2 56 25 34 70
O 72 1.2 55 25 33 -70
O 25 1.7 13 63 17 -47
O 26 1.7 14 63 18 47
O 62 1.3 27 28 19 2
O 61 1.3 28 28 20 -2
O 20 1.0 5 36 2 13
O 19 1.0 6 36 1 -13
O 7 1.0 4 43 110 -70
O 8 1.0 3 43 109 70
O 65 1.3 85 120 45 159
O 66 1.3 86 120 46 -159
O 67 1.3 87 120 1 -21
O 68 1.3 88 120 2 21
O 73 1.3 113 126 77 179
O 74 1.3 114 126 78 -179
O 75 1.3 42 36 24 0
O 76 1.3 41 36 23 0
O 3 2.5 109 63 49 -28
O 4 2.5 110 63 50 28
O 1 2.5 111 63 51 -28
O 2 2.5 112 63 52 28
O 41 1.1 72 38 120 -1
O 42 1.1 71 38 119 1
O 43 1.1 35 15 31 129
O 44 1.1 36 15 32 -129
O 13 1.0 21 36 39 30
O 14 1.0 22 36 40 -30
O 15 1.0 23 36 37 30
O 16 1.0 24 36 38 -30
O 61 1.3 124 125 81 -178
O 62 1.3 123 125 82 178
O 63 1.3 1 18 83 -176
O 64 1.3 2 18 84 176
O 29 1.0 33 37 9 -53
O 30 1.0 34 37 10 53
O 31 1.0 35 37 11 -53
O 32 1.0 36 37 12 53
O 9 1.0 25 38 3 5
O 10 1.0 26 38 4 -5
O 1 2.4 111 67 15 -42
O 2 2.4 112 67 16 42
O 55 1.0 49 37 3 -29
O 56 1.0 50 37 4 29
O 53 1.0 51 37 1 -29
O 54 1.0 52 37 2 29 | Sm Sm Sm Sm H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C N N N N N N N N N N N N N N N N N N N N N N N N O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_SmH13C8N6O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03
_cell_length_b 16.43
_cell_length_c 14.62
_cell_angle_alpha 101.98
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmH13C8N6O13
_chemical_formula_sum 'Sm4 H52 C32 N24 O52'
_cell_volume 1653.1
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.64 0.18 0.79 1.0
Sm Sm1 1 0.36 0.82 0.21 1.0
Sm Sm2 1 0.14 0.82 0.71 1.0
Sm Sm3 1 0.86 0.18 0.29 1.0
H H4 1 0.35 0.73 0.37 1.0
H H5 1 0.65 0.27 0.63 1.0
H H6 1 0.85 0.27 0.13 1.0
H H7 1 0.15 0.73 0.87 1.0
H H8 1 0.57 0.79 0.72 1.0
H H9 1 0.43 0.21 0.28 1.0
H H10 1 0.07 0.21 0.78 1.0
H H11 1 0.93 0.79 0.22 1.0
H H12 1 0.48 0.72 0.91 1.0
H H13 1 0.52 0.28 0.09 1.0
H H14 1 0.98 0.28 0.59 1.0
H H15 1 0.02 0.72 0.41 1.0
H H16 1 0.94 0.76 0.87 1.0
H H17 1 0.06 0.24 0.13 1.0
H H18 1 0.44 0.24 0.63 1.0
H H19 1 0.56 0.76 0.37 1.0
H H20 1 0.36 0.65 0.95 1.0
H H21 1 0.64 0.35 0.05 1.0
H H22 1 0.86 0.35 0.55 1.0
H H23 1 0.14 0.65 0.45 1.0
H H24 1 0.52 0.83 0.83 1.0
H H25 1 0.48 0.17 0.17 1.0
H H26 1 0.02 0.17 0.67 1.0
H H27 1 0.98 0.83 0.33 1.0
H H28 1 0.85 0.68 0.71 1.0
H H29 1 0.15 0.32 0.29 1.0
H H30 1 0.35 0.32 0.79 1.0
H H31 1 0.65 0.68 0.21 1.0
H H32 1 0.79 0.71 0.62 1.0
H H33 1 0.21 0.29 0.38 1.0
H H34 1 0.29 0.29 0.88 1.0
H H35 1 0.71 0.71 0.12 1.0
H H36 1 0.87 0.39 0.7 1.0
H H37 1 0.13 0.61 0.3 1.0
H H38 1 0.37 0.61 0.8 1.0
H H39 1 0.63 0.39 0.2 1.0
H H40 1 0.76 0.5 0.51 1.0
H H41 1 0.24 0.5 0.49 1.0
H H42 1 0.26 0.5 0.99 1.0
H H43 1 0.74 0.5 0.01 1.0
H H44 1 0.75 0.99 0.92 1.0
H H45 1 0.25 0.01 0.08 1.0
H H46 1 0.25 0.01 0.58 1.0
H H47 1 0.75 0.99 0.42 1.0
H H48 1 0.36 0.84 0.53 1.0
H H49 1 0.64 0.16 0.47 1.0
H H50 1 0.86 0.16 0.97 1.0
H H51 1 0.14 0.84 0.03 1.0
H H52 1 0.93 0.24 0.95 1.0
H H53 1 0.07 0.76 0.05 1.0
H H54 1 0.43 0.76 0.55 1.0
H H55 1 0.57 0.24 0.45 1.0
C C56 1 0.84 0.55 0.88 1.0
C C57 1 0.16 0.45 0.12 1.0
C C58 1 0.34 0.45 0.62 1.0
C C59 1 0.66 0.55 0.38 1.0
C C60 1 0.88 0.86 0.51 1.0
C C61 1 0.12 0.14 0.49 1.0
C C62 1 0.38 0.14 0.99 1.0
C C63 1 0.62 0.86 0.01 1.0
C C64 1 0.8 0.98 0.74 1.0
C C65 1 0.2 0.02 0.26 1.0
C C66 1 0.3 0.02 0.76 1.0
C C67 1 0.7 0.98 0.24 1.0
C C68 1 0.83 0.6 0.97 1.0
C C69 1 0.17 0.4 0.03 1.0
C C70 1 0.33 0.4 0.53 1.0
C C71 1 0.67 0.6 0.47 1.0
C C72 1 0.76 0.4 0.89 1.0
C C73 1 0.24 0.6 0.11 1.0
C C74 1 0.26 0.6 0.61 1.0
C C75 1 0.74 0.4 0.39 1.0
C C76 1 0.82 0.46 0.85 1.0
C C77 1 0.18 0.54 0.15 1.0
C C78 1 0.32 0.54 0.65 1.0
C C79 1 0.68 0.46 0.35 1.0
C C80 1 0.8 0.94 0.55 1.0
C C81 1 0.2 0.06 0.45 1.0
C C82 1 0.3 0.06 0.95 1.0
C C83 1 0.7 0.94 0.05 1.0
C C84 1 0.77 0.99 0.64 1.0
C C85 1 0.23 0.01 0.36 1.0
C C86 1 0.27 0.01 0.86 1.0
C C87 1 0.73 0.99 0.14 1.0
N N88 1 0.91 0.52 0.73 1.0
N N89 1 0.09 0.48 0.27 1.0
N N90 1 0.41 0.48 0.77 1.0
N N91 1 0.59 0.52 0.23 1.0
N N92 1 0.89 0.58 0.8 1.0
N N93 1 0.11 0.42 0.2 1.0
N N94 1 0.39 0.42 0.7 1.0
N N95 1 0.61 0.58 0.3 1.0
N N96 1 0.19 0.93 0.95 1.0
N N97 1 0.81 0.07 0.05 1.0
N N98 1 0.69 0.07 0.55 1.0
N N99 1 0.31 0.93 0.45 1.0
N N100 1 0.87 0.45 0.75 1.0
N N101 1 0.13 0.55 0.25 1.0
N N102 1 0.37 0.55 0.75 1.0
N N103 1 0.63 0.45 0.25 1.0
N N104 1 0.75 1.0 1.0 1.0
N N105 1 0.25 0.0 0.0 1.0
N N106 1 0.25 0.0 0.5 1.0
N N107 1 0.75 1.0 0.5 1.0
N N108 1 0.2 0.93 0.87 1.0
N N109 1 0.8 0.07 0.13 1.0
N N110 1 0.7 0.07 0.63 1.0
N N111 1 0.3 0.93 0.37 1.0
O O112 1 0.74 0.32 0.84 1.0
O O113 1 0.26 0.68 0.16 1.0
O O114 1 0.24 0.68 0.66 1.0
O O115 1 0.76 0.32 0.34 1.0
O O116 1 0.86 0.68 0.99 1.0
O O117 1 0.14 0.32 0.01 1.0
O O118 1 0.36 0.32 0.51 1.0
O O119 1 0.64 0.68 0.49 1.0
O O120 1 0.65 0.83 0.93 1.0
O O121 1 0.35 0.17 0.07 1.0
O O122 1 0.15 0.17 0.57 1.0
O O123 1 0.85 0.83 0.43 1.0
O O124 1 0.44 0.77 0.35 1.0
O O125 1 0.56 0.23 0.65 1.0
O O126 1 0.94 0.23 0.15 1.0
O O127 1 0.06 0.77 0.85 1.0
O O128 1 0.87 0.91 0.75 1.0
O O129 1 0.13 0.09 0.25 1.0
O O130 1 0.37 0.09 0.75 1.0
O O131 1 0.63 0.91 0.25 1.0
O O132 1 0.72 0.42 0.98 1.0
O O133 1 0.28 0.58 0.02 1.0
O O134 1 0.22 0.58 0.52 1.0
O O135 1 0.78 0.42 0.48 1.0
O O136 1 0.24 0.97 0.69 1.0
O O137 1 0.76 0.03 0.31 1.0
O O138 1 0.74 0.03 0.81 1.0
O O139 1 0.26 0.97 0.19 1.0
O O140 1 0.73 0.57 0.54 1.0
O O141 1 0.27 0.43 0.46 1.0
O O142 1 0.23 0.43 0.96 1.0
O O143 1 0.77 0.57 0.04 1.0
O O144 1 0.38 0.68 0.9 1.0
O O145 1 0.62 0.32 0.1 1.0
O O146 1 0.88 0.32 0.6 1.0
O O147 1 0.12 0.68 0.4 1.0
O O148 1 0.98 0.82 0.56 1.0
O O149 1 0.02 0.18 0.44 1.0
O O150 1 0.48 0.18 0.94 1.0
O O151 1 0.52 0.82 0.06 1.0
O O152 1 0.83 0.73 0.68 1.0
O O153 1 0.17 0.27 0.32 1.0
O O154 1 0.33 0.27 0.82 1.0
O O155 1 0.67 0.73 0.18 1.0
O O156 1 0.46 0.82 0.77 1.0
O O157 1 0.54 0.18 0.23 1.0
O O158 1 0.96 0.18 0.73 1.0
O O159 1 0.04 0.82 0.27 1.0
O O160 1 0.38 0.81 0.58 1.0
O O161 1 0.62 0.19 0.42 1.0
O O162 1 0.88 0.19 0.92 1.0
O O163 1 0.12 0.81 0.08 1.0
| Sm Sm Sm Sm H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C N N N N N N N N N N N N N N N N N N N N N N N N O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 130 o o o 0 150 o o o 0 125 o o o 0 154 o o o 0 110 o o o 0 138 o o o 0 158 o o o 0 162 o o o 0 112 o o o 1 163 o o o 1 113 o o o 1 159 o o o 1 139 o o o 1 111 o o o 1 155 o o o 1 124 o o o 1 151 o o o 1 131 o o o 2 152 - o o 2 127 o o o 2 148 - o o 2 128 - o o 2 160 o o o 2 114 o o o 2 156 o o o 2 136 o o o 2 108 o o o 3 109 o o o 3 137 o o o 3 157 o o o 3 161 o o o 3 115 o o o 3 129 + o o 3 149 + o o 3 126 o o o 3 153 + o o 4 124 o o o 5 125 o o o 6 126 o o o 7 127 o o o 8 156 o o o 9 157 o o o 10 158 - o o 11 159 + o o 12 144 o o o 13 145 o o o 14 146 o o o 15 147 o o o 16 127 + o o 17 126 - o o 18 125 o o o 19 124 o o o 20 144 o o o 21 145 o o o 22 146 o o o 23 147 o o o 24 156 o o o 25 157 o o o 26 158 - o o 27 159 + o o 28 152 o o o 29 153 o o o 30 154 o o o 31 155 o o o 32 152 o o o 33 153 o o o 34 154 o o o 35 155 o o o 36 100 o o o 37 101 o o o 38 102 o o o 39 103 o o o 40 140 o o o 40 135 o o o 41 141 o o o 41 134 o o o 42 142 o o o 42 133 o o + 43 143 o o o 43 132 o o - 44 104 o o o 45 105 o o o 46 106 o o o 47 107 o o o 48 160 o o o 49 161 o o o 50 162 o o o 51 163 o o o 52 162 o o o 53 163 o o o 54 160 o o o 55 161 o o o 56 76 o o o 56 68 o o o 56 92 o o o 57 93 o o o 57 69 o o o 57 77 o o o 58 70 o o o 58 78 o o o 58 94 o o o 59 95 o o o 59 79 o o o 59 71 o o o 60 123 o o o 60 80 o o o 60 148 o o o 61 149 o o o 61 81 o o o 61 122 o o o 62 82 o o o 62 121 o o + 62 150 o o o 63 151 o o o 63 120 o o - 63 83 o o o 64 84 o o o 64 138 o + o 64 128 o o o 65 129 o o o 65 139 o - o 65 85 o o o 66 136 o - o 66 86 o o o 66 130 o o o 67 131 o o o 67 87 o o o 67 137 o + o 68 143 o o + 68 116 o o o 69 117 o o o 69 142 o o - 70 141 o o o 70 118 o o o 71 119 o o o 71 140 o o o 72 112 o o o 72 132 o o o 72 76 o o o 73 77 o o o 73 133 o o o 73 113 o o o 74 134 o o o 74 114 o o o 74 78 o o o 75 79 o o o 75 115 o o o 75 135 o o o 76 100 o o o 77 101 o o o 78 102 o o o 79 103 o o o 80 107 o o o 80 84 o o o 81 85 o o o 81 106 o o o 82 86 o o o 82 105 o o + 83 104 o o - 83 87 o o o 84 110 o + o 85 111 o - o 86 108 o - o 87 109 o + o 88 100 o o o 88 92 o o o 89 93 o o o 89 101 o o o 90 94 o o o 90 102 o o o 91 103 o o o 91 95 o o o 96 108 o o o 96 105 o + + 97 104 o - - 97 109 o o o 98 107 o - o 98 110 o o o 99 111 o o o 99 106 o + o | data_SmH13C8N6O13
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 16.43
_cell_length_b 7.03
_cell_length_c 14.62
_cell_angle_alpha 90.0
_cell_angle_beta 101.98
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural SmH13C8N6O13
_chemical_formula_sum 'Sm4 H52 C32 N24 O52'
_cell_volume 1653.1
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 4 0.18 0.64 0.79 1.0
H H1 4 0.01 0.25 0.08 1.0
H H2 4 0.16 0.64 0.47 1.0
H H3 4 0.17 0.02 0.67 1.0
H H4 4 0.21 0.07 0.78 1.0
H H5 4 0.24 0.06 0.13 1.0
H H6 4 0.24 0.57 0.45 1.0
H H7 4 0.27 0.65 0.63 1.0
H H8 4 0.28 0.52 0.09 1.0
H H9 4 0.29 0.21 0.38 1.0
H H10 4 0.32 0.15 0.29 1.0
H H11 4 0.35 0.64 0.05 1.0
H H12 4 0.39 0.63 0.2 1.0
H H13 4 0.5 0.24 0.49 1.0
C C14 4 0.01 0.23 0.36 1.0
C C15 4 0.02 0.2 0.26 1.0
C C16 4 0.06 0.2 0.45 1.0
C C17 4 0.14 0.12 0.49 1.0
C C18 4 0.4 0.74 0.39 1.0
C C19 4 0.4 0.17 0.03 1.0
C C20 4 0.45 0.16 0.12 1.0
C C21 4 0.46 0.68 0.35 1.0
N N22 4 0.0 0.25 0.0 1.0
N N23 4 0.07 0.7 0.63 1.0
N N24 4 0.07 0.69 0.55 1.0
N N25 4 0.42 0.11 0.2 1.0
N N26 4 0.45 0.63 0.25 1.0
N N27 4 0.48 0.09 0.27 1.0
O O28 4 0.03 0.74 0.81 1.0
O O29 4 0.09 0.13 0.25 1.0
O O30 4 0.17 0.15 0.57 1.0
O O31 4 0.18 0.02 0.44 1.0
O O32 4 0.18 0.54 0.23 1.0
O O33 4 0.19 0.62 0.42 1.0
O O34 4 0.23 0.56 0.65 1.0
O O35 4 0.27 0.17 0.32 1.0
O O36 4 0.32 0.14 0.01 1.0
O O37 4 0.32 0.62 0.1 1.0
O O38 4 0.32 0.74 0.84 1.0
O O39 4 0.42 0.72 0.98 1.0
O O40 4 0.43 0.23 0.96 1.0
| P2_1/c
O (4e) O
O (4e) O
O (4e) O
O (4e) O
O (4e) O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
O (4e) [C]=O
C (4e) [C]C(=O)[O]
C (4e) [C]C(=O)[O]
C (4e) [C]C(=O)[O]
C (4e) [C]C(=O)[O]
N (4e) [C]N[N]
N (4e) [C]N[N]
O (4e) [C]O
C (4e) [C][C]([N])[C]
C (4e) [C][C]([N])[C]
C (4e) [C][C]([N])[C]
C (4e) [C][C]([N])[C]
N (4e) [C][N][N]
N (4e) [C][N][N]
O (4e) [H].[C]=O
O (4e) [H].[H].[C]=O
H (4e) [NH]
H (4e) [NH]
N (4e) [N][N][N]
N (4e) [N][N][N]
H (4e) [OH]
H (4e) [OH]
H (4e) [OH]
H (4e) [OH]
H (4e) [OH]
H (4e) [OH]
H (4e) [OH]
H (4e) [OH]
H (4e) [OH]
H (4e) [OH]
H (4e) [O].[OH]
Sm (4e) [O][Sm]([O])([O])([O])([O])[O].[N].[O].[O] | C32H52N24O52Sm4 |
Ca Ca Ca Ca Y Y Y Y Si Si Si Si O O O O O O O O O O O O O O O O O O O O 6.67 7.99 9.29 90 90 109 | 6.7 8.0 9.3
90 90 109
Ca
0.75 0.76 0.40
Ca
0.25 0.24 0.60
Ca
0.25 0.74 0.90
Ca
0.75 0.26 0.10
Y
0.75 0.99 0.75
Y
0.25 0.01 0.25
Y
0.25 0.51 0.25
Y
0.75 0.49 0.75
Si
0.25 0.76 0.57
Si
0.75 0.24 0.43
Si
0.75 0.74 0.07
Si
0.25 0.26 0.93
O
0.75 0.74 0.64
O
0.25 0.26 0.36
O
0.25 0.76 0.14
O
0.75 0.24 0.86
O
0.62 0.84 0.96
O
0.38 0.16 0.04
O
0.38 0.66 0.46
O
0.62 0.34 0.54
O
0.91 0.90 0.18
O
0.09 0.10 0.82
O
0.09 0.60 0.68
O
0.91 0.40 0.32
O
0.88 0.65 0.96
O
0.12 0.35 0.04
O
0.12 0.85 0.46
O
0.88 0.15 0.54
O
0.41 0.90 0.68
O
0.59 0.10 0.32
O
0.59 0.60 0.18
O
0.41 0.40 0.82 | mb-mp-gap-000808 | Ca
Ca 1 4.7
Ca 2 4.9 1 73
Ca 1 4.9 2 73 3 180
Y 3 3.6 1 40 2 151
Y 4 3.6 2 40 1 -151
Y 1 3.6 2 53 6 54
Y 2 3.6 1 53 5 -54
Si 3 3.1 7 20 5 68
Si 4 3.1 8 20 6 -68
Si 1 3.1 7 67 4 59
Si 2 3.1 8 67 3 -59
O 8 2.2 1 30 5 -1
O 7 2.2 2 30 6 1
O 7 2.3 11 66 9 75
O 8 2.3 12 66 10 -75
O 5 2.3 3 42 13 -94
O 6 2.3 4 42 14 94
O 9 1.7 7 32 1 -19
O 10 1.7 8 32 2 19
O 11 1.7 1 51 15 120
O 12 1.7 2 51 16 -120
O 9 1.7 3 51 19 88
O 10 1.7 4 51 20 -88
O 8 2.3 17 46 16 -53
O 7 2.3 18 46 15 53
O 9 1.7 19 107 23 -123
O 10 1.7 20 107 24 123
O 9 1.7 5 24 3 55
O 10 1.7 6 24 4 -55
O 11 1.7 7 24 1 55
O 12 1.7 8 24 2 -55 | Ca Ca Ca Ca Y Y Y Y Si Si Si Si O O O O O O O O O O O O O O O O O O O O | data_CaYSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67
_cell_length_b 7.99
_cell_length_c 9.29
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 109.51
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYSiO5
_chemical_formula_sum 'Ca4 Y4 Si4 O20'
_cell_volume 466.6
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75 0.76 0.4 1.0
Ca Ca1 1 0.25 0.24 0.6 1.0
Ca Ca2 1 0.25 0.74 0.9 1.0
Ca Ca3 1 0.75 0.26 0.1 1.0
Y Y4 1 0.75 0.99 0.75 1.0
Y Y5 1 0.25 0.01 0.25 1.0
Y Y6 1 0.25 0.51 0.25 1.0
Y Y7 1 0.75 0.49 0.75 1.0
Si Si8 1 0.25 0.76 0.57 1.0
Si Si9 1 0.75 0.24 0.43 1.0
Si Si10 1 0.75 0.74 0.07 1.0
Si Si11 1 0.25 0.26 0.93 1.0
O O12 1 0.75 0.74 0.64 1.0
O O13 1 0.25 0.26 0.36 1.0
O O14 1 0.25 0.76 0.14 1.0
O O15 1 0.75 0.24 0.86 1.0
O O16 1 0.62 0.84 0.96 1.0
O O17 1 0.38 0.16 0.04 1.0
O O18 1 0.38 0.66 0.46 1.0
O O19 1 0.62 0.34 0.54 1.0
O O20 1 0.91 0.9 0.18 1.0
O O21 1 0.09 0.1 0.82 1.0
O O22 1 0.09 0.6 0.68 1.0
O O23 1 0.91 0.4 0.32 1.0
O O24 1 0.88 0.65 0.96 1.0
O O25 1 0.12 0.35 0.04 1.0
O O26 1 0.12 0.85 0.46 1.0
O O27 1 0.88 0.15 0.54 1.0
O O28 1 0.41 0.9 0.68 1.0
O O29 1 0.59 0.1 0.32 1.0
O O30 1 0.59 0.6 0.18 1.0
O O31 1 0.41 0.4 0.82 1.0
| Ca Ca O O O O O O O O O O Si Si Y Y 0 10 - o o 0 6 - - o 0 8 o o o 0 4 o o o 0 2 o o o 1 5 o o o 1 9 o o o 1 7 + + o 1 3 o o o 1 11 + o o 2 14 o - + 2 15 o - o 3 15 o o o 3 14 o o o 4 12 o o o 4 14 o o + 5 13 o o o 5 14 o - o 6 12 o o o 6 15 o o o 7 13 o o o 7 15 o - o 8 12 - o o 8 14 o o + 9 13 + o o 9 14 o - o 10 12 o o o 10 15 o - o 11 13 o o o 11 15 o o o | data_CaYSiO5
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 6.67
_cell_length_b 9.29
_cell_length_c 7.99
_cell_angle_alpha 90.0
_cell_angle_beta 109.51
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural CaYSiO5
_chemical_formula_sum 'Ca4 Y4 Si4 O20'
_cell_volume 466.6
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 4 0.25 0.1 0.74 1.0
Y Y1 4 0.25 0.75 0.51 1.0
Si Si2 4 0.25 0.07 0.26 1.0
O O3 4 0.09 0.18 0.1 1.0
O O4 4 0.12 0.54 0.85 1.0
O O5 4 0.25 0.64 0.26 1.0
O O6 4 0.38 0.54 0.66 1.0
O O7 4 0.41 0.18 0.4 1.0
| P2_1/c
O (4e) [O][Ca]O[Y][O].O=[Y].[O]
Ca (4e) [O][Ca][O].[O].[O].[O]
O (4e) [O][Si]
O (4e) [O][Si]
Si (4e) [O][Si]([O])([O])[O]
Y (4e) [O][Y]([O])([O])([O])([O])[O]
O (4e) [Si]O[Y]
O (4e) [Si]O[Y] | Ca4O20Si4Y4 |
Ca Ca Ca Ca Al Al Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O 4.82 18.54 5.37 90 90 90 | 4.8 18.5 5.4
90 90 90
Ca
0.00 0.59 0.00
Ca
0.00 0.41 0.00
Ca
0.00 0.91 0.50
Ca
0.00 0.09 0.50
Al
0.00 0.00 0.00
Al
0.00 0.50 0.50
Si
0.50 0.88 0.00
Si
0.50 0.12 0.00
Si
0.50 0.62 0.50
Si
0.50 0.38 0.50
Si
0.81 0.75 0.75
Si
0.19 0.25 0.25
Si
0.19 0.75 0.25
Si
0.81 0.25 0.75
O
0.63 0.82 0.78
O
0.37 0.18 0.22
O
0.37 0.68 0.28
O
0.63 0.68 0.72
O
0.63 0.32 0.72
O
0.37 0.32 0.28
O
0.37 0.82 0.22
O
0.63 0.18 0.78
O
0.25 0.92 0.87
O
0.75 0.08 0.13
O
0.75 0.58 0.37
O
0.25 0.58 0.63
O
0.25 0.42 0.63
O
0.75 0.42 0.37
O
0.75 0.92 0.13
O
0.25 0.08 0.87
O
0.82 0.00 0.70
O
0.18 0.00 0.30
O
0.18 0.50 0.20
O
0.82 0.50 0.80
O
0.00 0.73 0.00
O
0.00 0.27 0.00
O
0.00 0.77 0.50
O
0.00 0.23 0.50 | mb-mp-gap-000811 | Ca
Ca 1 3.5
Ca 1 6.4 2 155
Ca 2 6.4 1 155 3 0
Al 4 3.2 2 98 1 -180
Al 1 3.2 2 57 3 0
Si 3 3.6 1 65 6 133
Si 5 3.3 4 68 2 52
Si 6 3.3 1 68 2 128
Si 6 3.3 2 68 9 -75
Si 9 3.1 7 62 3 -75
Si 10 3.1 8 28 2 47
Si 7 3.1 9 28 3 -47
Si 10 3.1 12 79 8 -49
O 11 1.6 3 30 13 176
O 12 1.6 8 19 4 49
O 13 1.6 9 19 1 -49
O 11 1.6 9 19 17 139
O 14 1.6 10 19 12 -124
O 12 1.6 10 19 19 -139
O 13 1.6 7 19 17 95
O 14 1.6 19 117 16 -52
O 3 2.3 15 45 21 -165
O 8 1.6 16 106 5 -107
O 9 1.6 17 106 18 -114
O 9 1.6 6 28 18 -4
O 10 1.6 6 28 19 4
O 10 1.6 20 106 19 114
O 7 1.6 21 106 15 3
O 4 2.3 22 45 16 165
O 30 3.3 24 46 22 -91
O 5 1.8 4 42 8 83
O 6 1.8 1 42 2 44
O 25 2.8 28 58 9 68
O 13 1.7 17 103 1 -21
O 12 1.7 20 103 2 21
O 13 1.7 21 103 3 -21
O 12 1.7 16 103 4 21 | Ca Ca Ca Ca Al Al Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O | data_Ca2Al(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82
_cell_length_b 18.54
_cell_length_c 5.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Al(SiO3)4
_chemical_formula_sum 'Ca4 Al2 Si8 O24'
_cell_volume 479.86
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.0 0.59 0.0 1.0
Ca Ca1 1 0.0 0.41 0.0 1.0
Ca Ca2 1 0.0 0.91 0.5 1.0
Ca Ca3 1 0.0 0.09 0.5 1.0
Al Al4 1 0.0 0.0 0.0 1.0
Al Al5 1 0.0 0.5 0.5 1.0
Si Si6 1 0.5 0.88 0.0 1.0
Si Si7 1 0.5 0.12 0.0 1.0
Si Si8 1 0.5 0.62 0.5 1.0
Si Si9 1 0.5 0.38 0.5 1.0
Si Si10 1 0.81 0.75 0.75 1.0
Si Si11 1 0.19 0.25 0.25 1.0
Si Si12 1 0.19 0.75 0.25 1.0
Si Si13 1 0.81 0.25 0.75 1.0
O O14 1 0.63 0.82 0.78 1.0
O O15 1 0.37 0.18 0.22 1.0
O O16 1 0.37 0.68 0.28 1.0
O O17 1 0.63 0.68 0.72 1.0
O O18 1 0.63 0.32 0.72 1.0
O O19 1 0.37 0.32 0.28 1.0
O O20 1 0.37 0.82 0.22 1.0
O O21 1 0.63 0.18 0.78 1.0
O O22 1 0.25 0.92 0.87 1.0
O O23 1 0.75 0.08 0.13 1.0
O O24 1 0.75 0.58 0.37 1.0
O O25 1 0.25 0.58 0.63 1.0
O O26 1 0.25 0.42 0.63 1.0
O O27 1 0.75 0.42 0.37 1.0
O O28 1 0.75 0.92 0.13 1.0
O O29 1 0.25 0.08 0.87 1.0
O O30 1 0.82 0.0 0.7 1.0
O O31 1 0.18 0.0 0.3 1.0
O O32 1 0.18 0.5 0.2 1.0
O O33 1 0.82 0.5 0.8 1.0
O O34 1 0.0 0.73 0.0 1.0
O O35 1 0.0 0.27 0.0 1.0
O O36 1 0.0 0.77 0.5 1.0
O O37 1 0.0 0.23 0.5 1.0
| Ca Ca Ca Ca Al Al Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O 0 33 - o - 0 24 - o o 0 25 o o - 0 32 o o o 0 34 o o o 1 33 - o - 1 27 - o o 1 35 o o o 1 26 o o - 1 32 o o o 2 28 - o o 2 30 - + o 2 36 o o o 2 31 o + o 2 22 o o o 3 23 - o o 3 30 - o o 3 31 o o o 3 29 o o o 3 37 o o o 4 28 - - o 4 30 - o - 4 23 - o o 4 22 o - - 4 29 o o - 4 31 o o o 5 27 - o o 5 24 - o o 5 33 - o o 5 26 o o o 5 32 o o o 5 25 o o o 6 20 o o o 6 22 o o - 6 14 o o - 6 28 o o o 7 29 o o - 7 15 o o o 7 23 o o o 7 21 o o - 8 25 o o o 8 16 o o o 8 24 o o o 8 17 o o o 9 19 o o o 9 26 o o o 9 18 o o o 9 27 o o o 10 17 o o o 10 14 o o o 10 34 + o + 10 36 + o o 11 37 o o o 11 35 o o o 11 15 o o o 11 19 o o o 12 34 o o o 12 36 o o o 12 16 o o o 12 20 o o o 13 21 o o o 13 18 o o o 13 37 + o o 13 35 + o + | data_Ca2Al(SiO3)4
_symmetry_space_group_name_H-M Pmna
_cell_length_a 18.54
_cell_length_b 4.82
_cell_length_c 5.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 53
_chemical_formula_structural Ca2Al(SiO3)4
_chemical_formula_sum 'Ca4 Al2 Si8 O24'
_cell_volume 479.86
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x+1/2, y, -z+1/2'
8 'x+1/2, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 4 0.09 0.0 0.5 1.0
Al Al1 2 0.0 0.0 0.0 1.0
Si Si2 4 0.12 0.5 0.0 1.0
Si Si3 4 0.25 0.19 0.25 1.0
O O4 8 0.08 0.25 0.87 1.0
O O5 8 0.18 0.37 0.22 1.0
O O6 4 0.0 0.18 0.3 1.0
O O7 4 0.23 0.0 0.5 1.0
| Pmna
Al (2a) [O][Al]([O])([O])([O])([O])[O]
Ca (4e) [O][Ca][O].[O].[O].[O].[O].[O]
O (4e) [Si]O[Si]
Si (4f) [O][Si]([O])([O])[O]
Si (4g) [O][Si]([O])([O])[O]
O (4h) [Al]O[Ca].[Ca]
O (8i) [Al]O[Si]
O (8i) [Si]O[Si] | Al2Ca4O24Si8 |
Ca Ca Ca Ca Al Al Al Al Al Al Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O 5.91 8.67 10.39 97 106 90 | 5.9 8.7 10.4
97 106 90
Ca
0.16 0.25 0.32
Ca
0.84 0.75 0.68
Ca
0.35 0.34 0.69
Ca
0.65 0.66 0.31
Al
0.26 0.24 0.01
Al
0.74 0.76 0.99
Al
0.25 0.76 0.99
Al
0.75 0.24 0.01
Al
0.50 0.00 0.50
Al
0.00 0.00 0.50
Si
0.09 0.56 0.17
Si
0.91 0.44 0.83
Si
0.60 0.03 0.20
Si
0.40 0.97 0.80
Si
0.24 0.67 0.49
Si
0.76 0.33 0.51
O
0.02 0.88 0.05
O
0.98 0.12 0.95
O
0.36 0.14 0.17
O
0.64 0.86 0.83
O
0.20 0.86 0.83
O
0.80 0.14 0.17
O
0.20 0.01 0.39
O
0.80 0.99 0.61
O
0.17 0.55 0.34
O
0.83 0.45 0.66
O
0.33 0.02 0.65
O
0.67 0.98 0.35
O
0.53 0.22 0.52
O
0.47 0.78 0.48
O
0.01 0.78 0.48
O
0.99 0.22 0.52
O
0.30 0.56 0.60
O
0.70 0.44 0.40
O
0.46 0.13 0.92
O
0.54 0.87 0.08
O
0.71 0.35 0.86
O
0.29 0.65 0.14
O
0.84 0.65 0.14
O
0.16 0.35 0.86
O
0.05 0.37 0.11
O
0.95 0.63 0.89
O
0.55 0.37 0.09
O
0.45 0.63 0.91 | mb-mp-gap-000812 | Ca
Ca 1 6.0
Ca 1 3.7 2 51
Ca 2 3.7 1 51 3 180
Al 1 3.4 4 67 3 -165
Al 2 3.4 3 67 4 165
Al 6 2.9 3 72 2 128
Al 5 2.9 4 72 1 -128
Al 1 3.3 3 61 5 79
Al 9 3.0 1 64 3 74
Si 1 3.2 4 45 5 -70
Si 2 3.2 3 45 6 70
Si 8 3.1 5 62 9 19
Si 7 3.1 6 62 2 -42
Si 11 3.1 4 65 2 7
Si 12 3.1 9 40 3 -101
O 11 3.2 4 87 15 106
O 12 3.2 3 87 9 -62
O 13 1.7 5 31 1 9
O 14 1.7 6 31 2 -9
O 14 1.7 7 31 20 133
O 13 1.7 8 31 19 -133
O 10 1.8 9 36 1 42
O 2 2.3 20 84 14 44
O 11 1.7 15 21 1 0
O 12 1.7 16 21 2 0
O 9 2.1 10 45 23 169
O 24 2.6 4 45 2 180
O 16 1.7 9 28 3 -30
O 15 1.7 4 42 2 45
O 15 1.7 25 106 30 118
O 16 1.7 26 106 29 -118
O 15 1.6 3 13 25 -180
O 16 1.6 4 13 26 180
O 27 2.7 18 44 3 -73
O 28 2.7 17 44 4 73
O 12 1.6 3 40 35 -15
O 11 1.6 4 40 36 15
O 4 2.3 36 57 38 112
O 3 2.3 35 57 37 -112
O 11 1.6 5 29 1 -55
O 12 1.6 6 29 2 55
O 8 1.9 5 40 19 -86
O 7 1.9 6 40 20 86 | Ca Ca Ca Ca Al Al Al Al Al Al Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_Ca2Al3Si3O14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91
_cell_length_b 8.67
_cell_length_c 10.39
_cell_angle_alpha 97.51
_cell_angle_beta 106.52
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Al3Si3O14
_chemical_formula_sum 'Ca4 Al6 Si6 O28'
_cell_volume 505.43
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.16 0.25 0.32 1.0
Ca Ca1 1 0.84 0.75 0.68 1.0
Ca Ca2 1 0.35 0.34 0.69 1.0
Ca Ca3 1 0.65 0.66 0.31 1.0
Al Al4 1 0.26 0.24 0.01 1.0
Al Al5 1 0.74 0.76 0.99 1.0
Al Al6 1 0.25 0.76 0.99 1.0
Al Al7 1 0.75 0.24 0.01 1.0
Al Al8 1 0.5 0.0 0.5 1.0
Al Al9 1 0.0 0.0 0.5 1.0
Si Si10 1 0.09 0.56 0.17 1.0
Si Si11 1 0.91 0.44 0.83 1.0
Si Si12 1 0.6 0.03 0.2 1.0
Si Si13 1 0.4 0.97 0.8 1.0
Si Si14 1 0.24 0.67 0.49 1.0
Si Si15 1 0.76 0.33 0.51 1.0
O O16 1 0.02 0.88 0.05 1.0
O O17 1 0.98 0.12 0.95 1.0
O O18 1 0.36 0.14 0.17 1.0
O O19 1 0.64 0.86 0.83 1.0
O O20 1 0.2 0.86 0.83 1.0
O O21 1 0.8 0.14 0.17 1.0
O O22 1 0.2 0.01 0.39 1.0
O O23 1 0.8 0.99 0.61 1.0
O O24 1 0.17 0.55 0.34 1.0
O O25 1 0.83 0.45 0.66 1.0
O O26 1 0.33 0.02 0.65 1.0
O O27 1 0.67 0.98 0.35 1.0
O O28 1 0.53 0.22 0.52 1.0
O O29 1 0.47 0.78 0.48 1.0
O O30 1 0.01 0.78 0.48 1.0
O O31 1 0.99 0.22 0.52 1.0
O O32 1 0.3 0.56 0.6 1.0
O O33 1 0.7 0.44 0.4 1.0
O O34 1 0.46 0.13 0.92 1.0
O O35 1 0.54 0.87 0.08 1.0
O O36 1 0.71 0.35 0.86 1.0
O O37 1 0.29 0.65 0.14 1.0
O O38 1 0.84 0.65 0.14 1.0
O O39 1 0.16 0.35 0.86 1.0
O O40 1 0.05 0.37 0.11 1.0
O O41 1 0.95 0.63 0.89 1.0
O O42 1 0.55 0.37 0.09 1.0
O O43 1 0.45 0.63 0.91 1.0
| Ca Ca Ca Ca Al Al Al Al Al Al Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 21 - o o 0 31 - o o 0 40 o o o 0 24 o o o 0 18 o o o 0 28 o o o 0 22 o o o 1 29 o o o 1 23 o o o 1 19 o o o 1 41 o o o 1 25 o o o 1 30 + o o 1 20 + o o 2 26 o o o 2 31 - o o 2 32 o o o 2 39 o o o 2 28 o o o 2 36 o o o 3 37 o o o 3 29 o o o 3 38 o o o 3 33 o o o 3 30 + o o 3 27 o o o 4 17 - o - 4 39 o o - 4 40 o o o 4 34 o o - 4 18 o o o 4 42 o o o 5 43 o o o 5 19 o o o 5 35 o o + 5 41 o o o 5 38 o o + 5 16 + o + 6 41 - o o 6 20 o o o 6 16 o o + 6 43 o o o 6 37 o o + 6 35 o o + 7 34 o o - 7 36 o o - 7 42 o o o 7 17 o o - 7 21 o o o 7 40 + o o 8 29 o - o 8 22 o o o 8 26 o o o 8 27 o - o 8 23 o - o 8 28 o o o 9 27 - - o 9 23 - - o 9 31 - o o 9 30 o - o 9 22 o o o 9 26 o o o 10 40 o o o 10 38 - o o 10 24 o o o 10 37 o o o 11 36 o o o 11 25 o o o 11 39 + o o 11 41 o o o 12 35 o - o 12 18 o o o 12 27 o - o 12 21 o o o 13 20 o o o 13 26 o + o 13 19 o o o 13 34 o + o 14 24 o o o 14 30 o o o 14 32 o o o 14 29 o o o 15 28 o o o 15 33 o o o 15 31 o o o 15 25 o o o | data_Ca2Al3Si3O14
_symmetry_space_group_name_H-M C2/m
_cell_length_a 19.92
_cell_length_b 5.91
_cell_length_c 8.67
_cell_angle_alpha 90.0
_cell_angle_beta 97.84
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Ca2Al3Si3O14
_chemical_formula_sum 'Ca8 Al12 Si12 O56'
_cell_volume 1010.87
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 4 0.15 0.5 0.66 1.0
Ca Ca1 4 0.16 0.0 0.25 1.0
Al Al2 8 0.01 0.26 0.24 1.0
Al Al3 4 0.25 0.25 0.0 1.0
Si Si4 4 0.09 0.0 0.56 1.0
Si Si5 4 0.1 0.5 0.03 1.0
Si Si6 4 0.24 0.0 0.67 1.0
O O7 8 0.07 0.23 0.65 1.0
O O8 8 0.08 0.28 0.14 1.0
O O9 8 0.24 0.23 0.78 1.0
O O10 4 0.02 0.0 0.88 1.0
O O11 4 0.04 0.5 0.87 1.0
O O12 4 0.05 0.5 0.37 1.0
O O13 4 0.05 0.0 0.37 1.0
O O14 4 0.17 0.0 0.55 1.0
O O15 4 0.17 0.5 0.98 1.0
O O16 4 0.2 0.0 0.01 1.0
O O17 4 0.2 0.5 0.44 1.0
| C2/m
Al (2e) [O][Al]([O])([O])([O])([O])[O]
O (2i) O=[Si]
O (2i) [Al]O[Al].[Ca]
O (2i) [Al]O[Si].[Al]
O (2i) [Al]O[Si].[Al]
O (2i) [Al]O[Si].[Al]
O (2i) [O][Al]O[Al][O]
O (2i) [O][Al]O[Al][O].[O]
Ca (2i) [O][Ca][O].[O].[O].[O].[O]
Ca (2i) [O][Ca][O].[O].[O].[O].[O].[O]
Si (2i) [O][Si]([O])([O])[O]
Si (2i) [O][Si]([O])([O])[O]
Si (2i) [O][Si]([O])([O])[O]
O (2i) [Si]O[Si]
O (4j) [Al]O[Si]
O (4j) [Al]O[Si]
O (4j) [Al]O[Si]
Al (4j) [O][Al]([O])([O])([O])([O])[O] | Al6Ca4O28Si6 |
C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 10.07 16.69 18.81 90 90 90 | 10.1 16.7 18.8
90 90 90
C
0.16 0.03 0.34
C
0.84 0.97 0.66
C
0.34 0.97 0.84
C
0.84 0.53 0.16
C
0.66 0.03 0.16
C
0.16 0.47 0.84
C
0.66 0.47 0.66
C
0.34 0.53 0.34
C
0.07 0.14 0.25
C
0.93 0.86 0.75
C
0.43 0.86 0.75
C
0.93 0.64 0.25
C
0.57 0.14 0.25
C
0.07 0.36 0.75
C
0.57 0.36 0.75
C
0.43 0.64 0.25
C
0.16 0.05 0.13
C
0.84 0.95 0.87
C
0.34 0.95 0.63
C
0.84 0.55 0.37
C
0.66 0.05 0.37
C
0.16 0.45 0.63
C
0.66 0.45 0.87
C
0.34 0.55 0.13
C
0.14 0.14 0.12
C
0.86 0.86 0.88
C
0.36 0.86 0.62
C
0.86 0.64 0.38
C
0.64 0.14 0.38
C
0.14 0.36 0.62
C
0.64 0.36 0.88
C
0.36 0.64 0.12
C
0.13 0.07 0.26
C
0.87 0.93 0.74
C
0.37 0.93 0.76
C
0.87 0.57 0.24
C
0.63 0.07 0.24
C
0.13 0.43 0.76
C
0.63 0.43 0.74
C
0.37 0.57 0.26
C
0.15 0.02 0.20
C
0.85 0.98 0.80
C
0.35 0.98 0.70
C
0.85 0.52 0.30
C
0.65 0.02 0.30
C
0.15 0.48 0.70
C
0.65 0.48 0.80
C
0.35 0.52 0.20
C
0.07 0.18 0.18
C
0.93 0.82 0.82
C
0.43 0.82 0.68
C
0.93 0.68 0.32
C
0.57 0.18 0.32
C
0.07 0.32 0.68
C
0.57 0.32 0.82
C
0.43 0.68 0.18
C
0.17 0.18 0.05
C
0.83 0.82 0.95
C
0.33 0.82 0.55
C
0.83 0.68 0.45
C
0.67 0.18 0.45
C
0.17 0.32 0.55
C
0.67 0.32 0.95
C
0.33 0.68 0.05
Cl
0.48 0.48 0.37
Cl
0.52 0.52 0.63
Cl
0.02 0.52 0.87
Cl
0.52 0.98 0.13
Cl
0.98 0.48 0.13
Cl
0.48 0.02 0.87
Cl
0.98 0.02 0.63
Cl
0.02 0.98 0.37
Cl
0.04 0.32 0.49
Cl
0.96 0.68 0.51
Cl
0.46 0.68 0.99
Cl
0.96 0.82 0.01
Cl
0.54 0.32 0.01
Cl
0.04 0.18 0.99
Cl
0.54 0.18 0.51
Cl
0.46 0.82 0.49
Cl
0.19 0.47 0.34
Cl
0.81 0.53 0.66
Cl
0.31 0.53 0.84
Cl
0.81 0.97 0.16
Cl
0.69 0.47 0.16
Cl
0.19 0.03 0.84
Cl
0.69 0.03 0.66
Cl
0.31 0.97 0.34
Cl
0.48 0.26 0.33
Cl
0.52 0.74 0.67
Cl
0.02 0.74 0.83
Cl
0.52 0.76 0.17
Cl
0.98 0.26 0.17
Cl
0.48 0.24 0.83
Cl
0.98 0.24 0.67
Cl
0.02 0.76 0.33
Cl
0.32 0.14 0.01
Cl
0.68 0.86 0.99
Cl
0.18 0.86 0.51
Cl
0.68 0.64 0.49
Cl
0.82 0.14 0.49
Cl
0.32 0.36 0.51
Cl
0.82 0.36 0.99
Cl
0.18 0.64 0.01
Cl
0.33 0.49 0.06
Cl
0.67 0.51 0.94
Cl
0.17 0.51 0.56
Cl
0.67 0.99 0.44
Cl
0.83 0.49 0.44
Cl
0.33 0.01 0.56
Cl
0.83 0.01 0.94
Cl
0.17 0.99 0.06
Cl
0.21 0.29 0.07
Cl
0.79 0.71 0.93
Cl
0.29 0.71 0.57
Cl
0.79 0.79 0.43
Cl
0.71 0.29 0.43
Cl
0.21 0.21 0.57
Cl
0.71 0.21 0.93
Cl
0.29 0.79 0.07
Cl
0.21 0.11 0.40
Cl
0.79 0.89 0.60
Cl
0.29 0.89 0.90
Cl
0.79 0.61 0.10
Cl
0.71 0.11 0.10
Cl
0.21 0.39 0.90
Cl
0.71 0.39 0.60
Cl
0.29 0.61 0.40
Cl
0.48 0.19 0.19
Cl
0.52 0.81 0.81
Cl
0.02 0.81 0.69
Cl
0.52 0.69 0.31
Cl
0.98 0.19 0.31
Cl
0.48 0.31 0.69
Cl
0.98 0.31 0.81
Cl
0.02 0.69 0.19
Cl
0.34 0.42 0.20
Cl
0.66 0.58 0.80
Cl
0.16 0.58 0.70
Cl
0.66 0.92 0.30
Cl
0.84 0.42 0.30
Cl
0.34 0.08 0.70
Cl
0.84 0.08 0.80
Cl
0.16 0.92 0.20 | mb-mp-gap-000814 | C
C 1 18.0
C 2 6.0 1 83
C 1 11.2 2 40 3 153
C 1 6.0 4 48 2 -142
C 3 8.5 2 100 1 23
C 6 6.0 2 48 3 -180
C 4 6.0 7 47 1 58
C 1 2.6 5 88 8 53
C 2 2.6 3 88 7 -53
C 3 2.6 2 50 10 -73
C 4 2.6 8 88 7 -53
C 5 2.6 1 50 9 73
C 6 2.6 7 88 8 53
C 7 2.6 6 50 14 -73
C 8 2.6 4 50 12 73
C 9 2.8 1 92 13 70
C 10 2.8 2 92 11 -70
C 11 2.8 3 92 2 -79
C 12 2.8 4 92 16 70
C 13 2.8 5 92 1 79
C 14 2.8 6 92 15 -70
C 15 2.8 7 92 6 -79
C 16 2.8 8 92 4 79
C 17 1.4 9 62 1 -157
C 18 1.4 10 62 2 157
C 19 1.4 11 62 3 -157
C 20 1.4 12 62 4 -157
C 21 1.4 13 62 5 157
C 22 1.4 14 62 6 157
C 23 1.4 15 62 7 -157
C 24 1.4 16 62 8 157
C 9 1.4 1 30 17 5
C 10 1.4 2 30 18 -5
C 11 1.4 3 30 19 5
C 12 1.4 4 30 20 5
C 13 1.4 5 30 21 -5
C 14 1.4 6 30 22 -5
C 15 1.4 7 30 23 5
C 16 1.4 8 30 24 -5
C 17 1.4 33 30 9 -162
C 18 1.4 34 30 10 162
C 19 1.4 35 30 11 -162
C 20 1.4 36 30 12 -162
C 21 1.4 37 30 13 162
C 22 1.4 38 30 14 162
C 23 1.4 39 30 15 -162
C 24 1.4 40 30 16 162
C 9 1.4 25 30 17 -162
C 10 1.4 26 30 18 162
C 11 1.4 27 30 19 -162
C 12 1.4 28 30 20 -162
C 13 1.4 29 30 21 162
C 14 1.4 30 30 22 162
C 15 1.4 31 30 23 -162
C 16 1.4 32 30 24 162
C 25 1.5 17 122 49 -176
C 26 1.5 18 122 50 176
C 27 1.5 19 122 51 -176
C 28 1.5 20 122 52 -176
C 29 1.5 21 122 53 176
C 30 1.5 22 122 54 176
C 31 1.5 23 122 55 -176
C 32 1.5 24 122 56 176
Cl 8 1.8 40 110 48 88
Cl 7 1.8 39 110 47 -88
Cl 6 1.8 38 110 46 88
Cl 56 5.3 64 83 32 180
Cl 4 1.8 36 110 44 -88
Cl 55 5.3 63 83 31 -180
Cl 61 5.4 21 89 29 -168
Cl 59 5.4 19 89 27 168
Cl 62 1.8 30 110 22 -87
Cl 60 1.8 28 110 20 87
Cl 58 4.4 23 48 47 111
Cl 12 5.5 68 49 4 74
Cl 57 4.4 24 48 48 -111
Cl 14 5.5 70 49 6 -74
Cl 61 1.8 29 110 21 -87
Cl 59 1.8 27 110 19 87
Cl 8 1.8 40 113 65 -122
Cl 7 1.8 39 113 66 122
Cl 6 1.8 38 113 67 -122
Cl 68 2.9 76 44 52 60
Cl 4 1.8 36 113 69 122
Cl 70 2.9 78 44 54 -60
Cl 71 2.9 79 44 70 15
Cl 72 2.9 80 44 68 -15
Cl 53 1.7 13 118 29 -175
Cl 51 1.7 11 118 27 175
Cl 67 3.7 83 84 6 -149
Cl 56 1.7 16 118 32 -175
Cl 69 3.7 85 84 4 149
Cl 55 1.7 15 118 31 175
Cl 71 3.7 87 84 15 -3
Cl 72 3.7 88 84 16 3
Cl 57 1.8 25 113 17 -36
Cl 58 1.8 26 113 18 36
Cl 59 1.8 27 113 80 -123
Cl 60 1.8 28 113 74 -123
Cl 61 1.8 29 113 79 123
Cl 62 1.8 30 113 73 123
Cl 63 1.8 31 113 23 -36
Cl 64 1.8 32 113 24 36
Cl 24 1.7 48 118 32 175
Cl 23 1.7 47 118 31 -175
Cl 22 1.7 46 118 30 175
Cl 80 3.6 88 65 2 -24
Cl 20 1.7 44 118 28 -175
Cl 79 3.6 87 65 1 24
Cl 70 3.8 63 68 87 81
Cl 68 3.8 64 68 88 -81
Cl 57 1.8 25 112 97 -116
Cl 58 1.8 26 112 98 116
Cl 59 1.8 27 112 99 -116
Cl 60 1.8 28 112 100 -116
Cl 61 1.8 29 112 101 116
Cl 62 1.8 30 112 102 116
Cl 63 1.8 31 112 103 -116
Cl 64 1.8 32 112 104 116
Cl 1 1.8 33 113 9 -34
Cl 2 1.8 34 113 10 34
Cl 3 1.8 35 113 11 -34
Cl 4 1.8 36 113 85 116
Cl 5 1.8 37 113 13 34
Cl 6 1.8 38 113 83 -116
Cl 7 1.8 39 113 82 116
Cl 8 1.8 40 113 81 -116
Cl 13 1.7 53 117 37 174
Cl 11 1.7 51 117 35 -174
Cl 91 3.0 99 15 27 140
Cl 16 1.7 56 117 40 174
Cl 93 3.0 101 15 29 -140
Cl 15 1.7 55 117 39 -174
Cl 95 3.0 103 15 31 140
Cl 96 3.0 104 15 32 -140
Cl 48 1.7 24 118 40 -174
Cl 47 1.7 23 118 39 174
Cl 46 1.7 22 118 38 -174
Cl 108 3.0 84 26 116 -53
Cl 44 1.7 20 118 36 174
Cl 110 3.0 86 26 118 53
Cl 111 3.0 87 26 119 -53
Cl 112 3.0 88 26 120 53 | C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl | data_C4Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.07
_cell_length_b 16.69
_cell_length_c 18.81
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural C4Cl5
_chemical_formula_sum 'C64 Cl80'
_cell_volume 3158.96
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.16 0.03 0.34 1.0
C C1 1 0.84 0.97 0.66 1.0
C C2 1 0.34 0.97 0.84 1.0
C C3 1 0.84 0.53 0.16 1.0
C C4 1 0.66 0.03 0.16 1.0
C C5 1 0.16 0.47 0.84 1.0
C C6 1 0.66 0.47 0.66 1.0
C C7 1 0.34 0.53 0.34 1.0
C C8 1 0.07 0.14 0.25 1.0
C C9 1 0.93 0.86 0.75 1.0
C C10 1 0.43 0.86 0.75 1.0
C C11 1 0.93 0.64 0.25 1.0
C C12 1 0.57 0.14 0.25 1.0
C C13 1 0.07 0.36 0.75 1.0
C C14 1 0.57 0.36 0.75 1.0
C C15 1 0.43 0.64 0.25 1.0
C C16 1 0.16 0.05 0.13 1.0
C C17 1 0.84 0.95 0.87 1.0
C C18 1 0.34 0.95 0.63 1.0
C C19 1 0.84 0.55 0.37 1.0
C C20 1 0.66 0.05 0.37 1.0
C C21 1 0.16 0.45 0.63 1.0
C C22 1 0.66 0.45 0.87 1.0
C C23 1 0.34 0.55 0.13 1.0
C C24 1 0.14 0.14 0.12 1.0
C C25 1 0.86 0.86 0.88 1.0
C C26 1 0.36 0.86 0.62 1.0
C C27 1 0.86 0.64 0.38 1.0
C C28 1 0.64 0.14 0.38 1.0
C C29 1 0.14 0.36 0.62 1.0
C C30 1 0.64 0.36 0.88 1.0
C C31 1 0.36 0.64 0.12 1.0
C C32 1 0.13 0.07 0.26 1.0
C C33 1 0.87 0.93 0.74 1.0
C C34 1 0.37 0.93 0.76 1.0
C C35 1 0.87 0.57 0.24 1.0
C C36 1 0.63 0.07 0.24 1.0
C C37 1 0.13 0.43 0.76 1.0
C C38 1 0.63 0.43 0.74 1.0
C C39 1 0.37 0.57 0.26 1.0
C C40 1 0.15 0.02 0.2 1.0
C C41 1 0.85 0.98 0.8 1.0
C C42 1 0.35 0.98 0.7 1.0
C C43 1 0.85 0.52 0.3 1.0
C C44 1 0.65 0.02 0.3 1.0
C C45 1 0.15 0.48 0.7 1.0
C C46 1 0.65 0.48 0.8 1.0
C C47 1 0.35 0.52 0.2 1.0
C C48 1 0.07 0.18 0.18 1.0
C C49 1 0.93 0.82 0.82 1.0
C C50 1 0.43 0.82 0.68 1.0
C C51 1 0.93 0.68 0.32 1.0
C C52 1 0.57 0.18 0.32 1.0
C C53 1 0.07 0.32 0.68 1.0
C C54 1 0.57 0.32 0.82 1.0
C C55 1 0.43 0.68 0.18 1.0
C C56 1 0.17 0.18 0.05 1.0
C C57 1 0.83 0.82 0.95 1.0
C C58 1 0.33 0.82 0.55 1.0
C C59 1 0.83 0.68 0.45 1.0
C C60 1 0.67 0.18 0.45 1.0
C C61 1 0.17 0.32 0.55 1.0
C C62 1 0.67 0.32 0.95 1.0
C C63 1 0.33 0.68 0.05 1.0
Cl Cl64 1 0.48 0.48 0.37 1.0
Cl Cl65 1 0.52 0.52 0.63 1.0
Cl Cl66 1 0.02 0.52 0.87 1.0
Cl Cl67 1 0.52 0.98 0.13 1.0
Cl Cl68 1 0.98 0.48 0.13 1.0
Cl Cl69 1 0.48 0.02 0.87 1.0
Cl Cl70 1 0.98 0.02 0.63 1.0
Cl Cl71 1 0.02 0.98 0.37 1.0
Cl Cl72 1 0.04 0.32 0.49 1.0
Cl Cl73 1 0.96 0.68 0.51 1.0
Cl Cl74 1 0.46 0.68 0.99 1.0
Cl Cl75 1 0.96 0.82 0.01 1.0
Cl Cl76 1 0.54 0.32 0.01 1.0
Cl Cl77 1 0.04 0.18 0.99 1.0
Cl Cl78 1 0.54 0.18 0.51 1.0
Cl Cl79 1 0.46 0.82 0.49 1.0
Cl Cl80 1 0.19 0.47 0.34 1.0
Cl Cl81 1 0.81 0.53 0.66 1.0
Cl Cl82 1 0.31 0.53 0.84 1.0
Cl Cl83 1 0.81 0.97 0.16 1.0
Cl Cl84 1 0.69 0.47 0.16 1.0
Cl Cl85 1 0.19 0.03 0.84 1.0
Cl Cl86 1 0.69 0.03 0.66 1.0
Cl Cl87 1 0.31 0.97 0.34 1.0
Cl Cl88 1 0.48 0.26 0.33 1.0
Cl Cl89 1 0.52 0.74 0.67 1.0
Cl Cl90 1 0.02 0.74 0.83 1.0
Cl Cl91 1 0.52 0.76 0.17 1.0
Cl Cl92 1 0.98 0.26 0.17 1.0
Cl Cl93 1 0.48 0.24 0.83 1.0
Cl Cl94 1 0.98 0.24 0.67 1.0
Cl Cl95 1 0.02 0.76 0.33 1.0
Cl Cl96 1 0.32 0.14 0.01 1.0
Cl Cl97 1 0.68 0.86 0.99 1.0
Cl Cl98 1 0.18 0.86 0.51 1.0
Cl Cl99 1 0.68 0.64 0.49 1.0
Cl Cl100 1 0.82 0.14 0.49 1.0
Cl Cl101 1 0.32 0.36 0.51 1.0
Cl Cl102 1 0.82 0.36 0.99 1.0
Cl Cl103 1 0.18 0.64 0.01 1.0
Cl Cl104 1 0.33 0.49 0.06 1.0
Cl Cl105 1 0.67 0.51 0.94 1.0
Cl Cl106 1 0.17 0.51 0.56 1.0
Cl Cl107 1 0.67 0.99 0.44 1.0
Cl Cl108 1 0.83 0.49 0.44 1.0
Cl Cl109 1 0.33 0.01 0.56 1.0
Cl Cl110 1 0.83 0.01 0.94 1.0
Cl Cl111 1 0.17 0.99 0.06 1.0
Cl Cl112 1 0.21 0.29 0.07 1.0
Cl Cl113 1 0.79 0.71 0.93 1.0
Cl Cl114 1 0.29 0.71 0.57 1.0
Cl Cl115 1 0.79 0.79 0.43 1.0
Cl Cl116 1 0.71 0.29 0.43 1.0
Cl Cl117 1 0.21 0.21 0.57 1.0
Cl Cl118 1 0.71 0.21 0.93 1.0
Cl Cl119 1 0.29 0.79 0.07 1.0
Cl Cl120 1 0.21 0.11 0.4 1.0
Cl Cl121 1 0.79 0.89 0.6 1.0
Cl Cl122 1 0.29 0.89 0.9 1.0
Cl Cl123 1 0.79 0.61 0.1 1.0
Cl Cl124 1 0.71 0.11 0.1 1.0
Cl Cl125 1 0.21 0.39 0.9 1.0
Cl Cl126 1 0.71 0.39 0.6 1.0
Cl Cl127 1 0.29 0.61 0.4 1.0
Cl Cl128 1 0.48 0.19 0.19 1.0
Cl Cl129 1 0.52 0.81 0.81 1.0
Cl Cl130 1 0.02 0.81 0.69 1.0
Cl Cl131 1 0.52 0.69 0.31 1.0
Cl Cl132 1 0.98 0.19 0.31 1.0
Cl Cl133 1 0.48 0.31 0.69 1.0
Cl Cl134 1 0.98 0.31 0.81 1.0
Cl Cl135 1 0.02 0.69 0.19 1.0
Cl Cl136 1 0.34 0.42 0.2 1.0
Cl Cl137 1 0.66 0.58 0.8 1.0
Cl Cl138 1 0.16 0.58 0.7 1.0
Cl Cl139 1 0.66 0.92 0.3 1.0
Cl Cl140 1 0.84 0.42 0.3 1.0
Cl Cl141 1 0.34 0.08 0.7 1.0
Cl Cl142 1 0.84 0.08 0.8 1.0
Cl Cl143 1 0.16 0.92 0.2 1.0
| C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 71 o - o 0 32 o o o 0 87 o - o 0 120 o o o 1 121 o o o 1 86 o + o 1 33 o o o 1 70 o + o 2 122 o o o 2 85 o + o 2 34 o o o 2 69 o + o 3 84 o o o 3 123 o o o 3 68 o o o 3 35 o o o 4 67 o - o 4 36 o o o 4 83 o - o 4 124 o o o 5 37 o o o 5 66 o o o 5 125 o o o 5 82 o o o 6 38 o o o 6 65 o o o 6 126 o o o 6 81 o o o 7 80 o o o 7 127 o o o 7 64 o o o 7 39 o o o 8 32 o o o 8 48 o o o 8 132 - o o 9 49 o o o 9 33 o o o 9 130 + o o 10 50 o o o 10 34 o o o 10 129 o o o 11 35 o o o 11 51 o o o 11 135 + o o 12 36 o o o 12 52 o o o 12 128 o o o 13 53 o o o 13 37 o o o 13 134 - o o 14 54 o o o 14 38 o o o 14 133 o o o 15 39 o o o 15 55 o o o 15 131 o o o 16 40 o o o 16 24 o o o 16 111 o - o 17 25 o o o 17 41 o o o 17 110 o + o 18 26 o o o 18 42 o o o 18 109 o + o 19 43 o o o 19 27 o o o 19 108 o o o 20 44 o o o 20 28 o o o 20 107 o - o 21 29 o o o 21 45 o o o 21 106 o o o 22 30 o o o 22 46 o o o 22 105 o o o 23 47 o o o 23 31 o o o 23 104 o o o 24 48 o o o 24 56 o o o 25 57 o o o 25 49 o o o 26 58 o o o 26 50 o o o 27 59 o o o 27 51 o o o 28 52 o o o 28 60 o o o 29 53 o o o 29 61 o o o 30 54 o o o 30 62 o o o 31 63 o o o 31 55 o o o 32 40 o o o 33 41 o o o 34 42 o o o 35 43 o o o 36 44 o o o 37 45 o o o 38 46 o o o 39 47 o o o 40 143 o - o 41 142 o + o 42 141 o + o 43 140 o o o 44 139 o - o 45 138 o o o 46 137 o o o 47 136 o o o 48 92 - o o 49 90 + o o 50 89 o o o 51 95 + o o 52 88 o o o 53 94 - o o 54 93 o o o 55 91 o o o 56 77 o o - 56 96 o o o 56 112 o o o 57 113 o o o 57 97 o o o 57 75 o o + 58 114 o o o 58 98 o o o 58 79 o o o 59 99 o o o 59 115 o o o 59 73 o o o 60 78 o o o 60 100 o o o 60 116 o o o 61 72 o o o 61 117 o o o 61 101 o o o 62 76 o o + 62 118 o o o 62 102 o o o 63 103 o o o 63 119 o o o 63 74 o o - | data_C4Cl5
_symmetry_space_group_name_H-M Pbca
_cell_length_a 10.07
_cell_length_b 16.69
_cell_length_c 18.81
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 61
_chemical_formula_structural C4Cl5
_chemical_formula_sum 'C64 Cl80'
_cell_volume 3158.96
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x, y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 8 0.07 0.14 0.25 1.0
C C1 8 0.07 0.18 0.18 1.0
C C2 8 0.13 0.07 0.26 1.0
C C3 8 0.14 0.14 0.12 1.0
C C4 8 0.15 0.02 0.2 1.0
C C5 8 0.16 0.05 0.13 1.0
C C6 8 0.16 0.03 0.34 1.0
C C7 8 0.17 0.18 0.05 1.0
Cl Cl8 8 0.02 0.74 0.83 1.0
Cl Cl9 8 0.02 0.69 0.19 1.0
Cl Cl10 8 0.02 0.52 0.87 1.0
Cl Cl11 8 0.04 0.18 0.99 1.0
Cl Cl12 8 0.16 0.58 0.7 1.0
Cl Cl13 8 0.17 0.51 0.56 1.0
Cl Cl14 8 0.18 0.64 0.01 1.0
Cl Cl15 8 0.19 0.03 0.84 1.0
Cl Cl16 8 0.21 0.11 0.4 1.0
Cl Cl17 8 0.21 0.21 0.57 1.0
| Pbca
C (8c) [C]C(Cl)(Cl)Cl
C (8c) [C]C(Cl)(Cl)Cl
Cl (8c) [C]Cl
Cl (8c) [C]Cl
Cl (8c) [C]Cl
Cl (8c) [C]Cl
Cl (8c) [C]Cl
Cl (8c) [C]Cl
Cl (8c) [C]Cl
Cl (8c) [C]Cl
Cl (8c) [C]Cl
Cl (8c) [C]Cl
C (8c) [C][C](Cl)[C]
C (8c) [C][C](Cl)[C]
C (8c) [C][C](Cl)[C]
C (8c) [C][C](Cl)[C]
C (8c) [C][C]([C])[C]
C (8c) [C][C]([C])[C] | C64Cl80 |
Zn Zn Fe S S S 3.84 5.43 6.65 65 73 90 | 3.8 5.4 6.7
65 73 90
Zn
0.00 0.00 1.00
Zn
0.33 0.33 0.33
Fe
0.67 0.67 0.67
S
0.50 0.75 1.00
S
0.83 0.08 0.34
S
0.17 0.42 0.67 | mb-mp-gap-000822 | Zn
Zn 1 3.8
Fe 1 3.8 2 60
S 3 2.3 1 90 2 161
S 2 2.4 1 90 3 90
S 3 2.3 1 35 2 36 | Zn Zn Fe S S S | data_Zn2FeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84
_cell_length_b 5.43
_cell_length_c 6.65
_cell_angle_alpha 65.9
_cell_angle_beta 73.23
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2FeS3
_chemical_formula_sum 'Zn2 Fe1 S3'
_cell_volume 120.04
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.0 0.0 1.0 1.0
Zn Zn1 1 0.33 0.33 0.33 1.0
Fe Fe2 1 0.67 0.67 0.67 1.0
S S3 1 0.5 0.75 1.0 1.0
S S4 1 0.83 0.08 0.34 1.0
S S5 1 0.17 0.42 0.67 1.0
| Zn Zn Fe S S S 0 3 - - o 0 3 o - o 0 4 - o + 0 5 o o o 1 4 - o o 1 4 o o o 1 5 o o o 1 3 o o - 2 5 o o o 2 5 + o o 2 3 o o o 2 4 o + o | data_Zn2FeS3
_symmetry_space_group_name_H-M Imm2
_cell_length_a 3.84
_cell_length_b 11.52
_cell_length_c 5.43
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 44
_chemical_formula_structural Zn2FeS3
_chemical_formula_sum 'Zn4 Fe2 S6'
_cell_volume 240.08
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 4 0.0 0.33 1.0 1.0
Fe Fe1 2 0.0 0.0 1.0 1.0
S S2 4 0.0 0.17 0.75 1.0
S S3 2 0.0 0.5 0.75 1.0
| Imm2
Fe (1a) [S][Fe]([S])([S])[S]
S (1b) [Fe]S([Zn])([Zn])[Fe]
S (2d) [Fe]S([Zn])([Zn])[Zn]
Zn (2d) [S][Zn]([S])([S])[S] | FeS3Zn2 |
Y Y Y Mn Mn Mn Ga Ga Si 4.15 7.01 7.0 59 90 90 | 4.2 7.0 7.0
59 90 90
Y
0.50 0.58 0.42
Y
0.50 0.42 0.00
Y
0.50 0.00 0.58
Mn
0.00 0.23 0.76
Mn
0.00 0.76 0.01
Mn
0.00 0.01 0.23
Ga
0.50 1.00 0.00
Ga
0.00 0.67 0.67
Si
0.00 0.33 0.33 | mb-mp-gap-000830 | Y
Y 1 3.6
Y 2 3.6 1 60
Mn 1 3.2 3 56 2 129
Mn 2 3.2 1 56 4 87
Mn 3 3.2 2 57 4 88
Ga 5 2.6 1 59 2 -101
Ga 4 2.8 1 59 5 -85
Si 4 2.7 5 30 6 0 | Y Y Y Mn Mn Mn Ga Ga Si | data_Y3Mn3Ga2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15
_cell_length_b 7.01
_cell_length_c 7.0
_cell_angle_alpha 59.93
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Mn3Ga2Si
_chemical_formula_sum 'Y3 Mn3 Ga2 Si1'
_cell_volume 176.48
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.5 0.58 0.42 1.0
Y Y1 1 0.5 0.42 0.0 1.0
Y Y2 1 0.5 0.0 0.58 1.0
Mn Mn3 1 0.0 0.23 0.76 1.0
Mn Mn4 1 0.0 0.76 0.01 1.0
Mn Mn5 1 0.0 0.01 0.23 1.0
Ga Ga6 1 0.5 1.0 0.0 1.0
Ga Ga7 1 0.0 0.67 0.67 1.0
Si Si8 1 0.0 0.33 0.33 1.0
| Y Y Y Mn Mn Mn Ga Ga Si 0 8 o o o 0 8 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 5 o + o 0 5 + + o 0 7 o o o 0 7 + o o 0 2 o o o 0 1 o o o 0 6 o o o 1 3 o o - 1 3 + o - 1 8 o o o 1 8 + o o 1 5 o o o 1 5 + o o 1 7 o o - 1 7 + o - 1 4 o o o 1 4 + o o 1 6 o - o 1 2 o o o 2 7 o - o 2 7 + - o 2 4 o - + 2 4 + - + 2 8 o o o 2 8 + o o 2 5 o o o 2 5 + o o 2 3 o o o 2 3 + o o 2 6 o - + 3 6 - - + 3 6 o - + 3 5 o o + 3 4 o - + 3 8 o o o 3 7 o o o 4 6 - o o 4 6 o o o 4 7 o o - 4 8 o o o 4 5 o + o 5 6 - - o 5 6 o - o 5 7 o - o 5 8 o o o | data_Y3Mn3Ga2Si
_symmetry_space_group_name_H-M P-6
_cell_length_a 7.0
_cell_length_b 7.0
_cell_length_c 4.15
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 174
_chemical_formula_structural Y3Mn3Ga2Si
_chemical_formula_sum 'Y3 Mn3 Ga2 Si1'
_cell_volume 176.35
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 3 0.0 0.58 0.5 1.0
Mn Mn1 3 0.01 0.24 0.0 1.0
Ga Ga2 1 0.0 0.0 0.5 1.0
Ga Ga3 1 0.67 0.33 0.0 1.0
Si Si4 1 0.33 0.67 0.0 1.0
| P-6
Ga (1b) [Ga]12[Mn]345[Mn@]67[Mn@@]83[Y@@]35[Mn]591[Mn]123[Mn@]9([Y@]465)[Y@]781
Si (1c) [Y]1234[Mn]567[Y]892[Y]2%101[Mn]1%113[Y]345[Y@@]46[Mn]59%10[Si]7821[Y]%11345
Ga (1e) [Ga]12[Mn]345[Y]678[Mn]9%102[Y]236[Y]364[Mn]4%111[Y]573[Y]8%10%11[Y]9264
Mn (3j) [Y]12[Si]345[Y@@]62[Mn]2789%105[Mn]5%11%121[Y]3[Y@@]42[Y@]12[Mn]9%12([Ga]75)([Ga]8%11)[Y@]61[Ga]%102
Y (3k) [Mn]1[Mn]2[Ga]3[Mn]4[Mn]3[Ga]3[Y]56([Si]1[Mn][Ga]25)[Mn]3[Si]46 | Ga2Mn3SiY3 |
U U Al Al Co Co 5.09 5.09 5.09 85 60 115 | 5.1 5.1 5.1
85 60 115
U
0.50 0.78 0.72
U
0.00 0.97 0.03
Al
0.75 0.38 0.88
Al
0.25 0.38 0.38
Co
0.25 0.88 0.38
Co
0.75 0.38 0.38 | mb-mp-gap-000831 | U
U 1 5.5
Al 1 3.1 2 142
Al 1 3.1 2 52 3 -10
Co 4 2.5 2 37 1 0
Co 4 2.5 3 30 1 126 | U U Al Al Co Co | data_UAlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09
_cell_length_b 5.09
_cell_length_c 5.09
_cell_angle_alpha 85.57
_cell_angle_beta 60.56
_cell_angle_gamma 115.55
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAlCo
_chemical_formula_sum 'U2 Al2 Co2'
_cell_volume 96.37
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.5 0.78 0.72 1.0
U U1 1 0.0 0.97 0.03 1.0
Al Al2 1 0.75 0.38 0.88 1.0
Al Al3 1 0.25 0.38 0.38 1.0
Co Co4 1 0.25 0.88 0.38 1.0
Co Co5 1 0.75 0.38 0.38 1.0
| U U Al Al Co Co 0 2 - o o 0 2 o + o 0 2 o o o 0 5 - o + 0 5 o + o 0 5 o o o 0 4 o o o 0 4 o o + 0 4 + o o 0 1 o o + 0 1 o - + 0 1 + o o 0 1 + o + 0 3 o o o 0 3 o o + 0 3 + + o 1 4 - o o 1 4 o o - 1 4 o o o 1 3 - o o 1 3 o + - 1 3 o + o 1 2 - + - 1 2 - o - 1 2 o + - 1 5 - + o 1 5 - o o 1 5 o + - 2 4 o - + 2 4 + o o 2 3 o o + 2 3 + o o 2 5 o o o 2 5 o o + 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o - o 4 5 - o o 4 5 o + o | data_UAlCo
_symmetry_space_group_name_H-M Imma
_cell_length_a 5.13
_cell_length_b 5.43
_cell_length_c 6.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 74
_chemical_formula_structural UAlCo
_chemical_formula_sum 'U4 Al4 Co4'
_cell_volume 192.75
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y+1/2, z'
4 'x, y+1/2, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y, z+1/2'
12 'x+1/2, y, -z+1/2'
13 'x+1/2, -y+1/2, -z+1/2'
14 '-x+1/2, y+1/2, z+1/2'
15 '-x+1/2, y, -z+1/2'
16 'x+1/2, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 4 0.0 0.25 0.84 1.0
Al Al1 4 0.25 0.25 0.25 1.0
Co Co2 4 0.0 0.0 0.5 1.0
| Imma
Co (2b) [U]1234[U]567[Al]89%102[U]2%111[Al]1%12%133[Co]3%1445[U]456[Al]6%1578[Co]789%11[U]921[Al]%13%144([Co]%10%12367)[U]5%1589
Al (2c) [Al]12345[U]678[U]9%101[U]1%112[Co]2%12%133[Co]3%1446[Al]4652[Co]2589[U]873[U]3%13%14[U]7%11%12[Co]%10142[Al]65837
U (2e) [Al]12345[Co]678[U]9%10%113[U]3%12%134[Co]4%142[Al]2%151[U]1%1656[Al]567[Co]789[Al]89%11[Co]%10%12%14[Al]%10%11%138[U]8342[Co]2%151[Al]1%165[U]679%10[Co]%11821 | Al2Co2U2 |
Ti Mn V 2.68 2.68 6.31 97 97 112 | 2.7 2.7 6.3
97 97 112
Ti
0.99 0.99 0.98
Mn
0.33 0.33 0.66
V
0.68 0.68 0.36 | mb-mp-gap-000834 | Ti
Mn 1 2.5
V 2 2.3 1 104 | Ti Mn V | data_TiMnV
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.68
_cell_length_b 2.68
_cell_length_c 6.31
_cell_angle_alpha 97.49
_cell_angle_beta 97.49
_cell_angle_gamma 112.72
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMnV
_chemical_formula_sum 'Ti1 Mn1 V1'
_cell_volume 40.61
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.99 0.99 0.98 1.0
Mn Mn1 1 0.33 0.33 0.66 1.0
V V2 1 0.68 0.68 0.36 1.0
| Ti Mn V 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 2 o o + 0 2 + + + 0 0 + + o 0 0 o + o 0 0 + o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 2 2 + + o 2 2 o + o 2 2 + o o | data_TiMnV
_symmetry_space_group_name_H-M Fmm2
_cell_length_a 2.97
_cell_length_b 4.46
_cell_length_c 12.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 42
_chemical_formula_structural TiMnV
_chemical_formula_sum 'Ti4 Mn4 V4'
_cell_volume 162.45
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y, z+1/2'
6 '-x+1/2, -y, z+1/2'
7 '-x+1/2, y, z+1/2'
8 'x+1/2, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, z'
11 '-x+1/2, y+1/2, z'
12 'x+1/2, -y+1/2, z'
13 'x, y+1/2, z+1/2'
14 '-x, -y+1/2, z+1/2'
15 '-x, y+1/2, z+1/2'
16 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 4 0.0 0.0 0.01 1.0
Mn Mn1 4 0.0 0.0 0.67 1.0
V V2 4 0.0 0.0 0.32 1.0
| Fmm2
Ti (1a) [Mn@@]123[Mn]45678[Mn]9%10%11%121[Ti]1%13%142[Ti]2%1534[Ti@]36[Ti]46%167[Mn@]59[Ti]5%126([Ti]8%10124)[Ti@@]%11%13[V@@]%145[V@]%153%16
V (1a) [Mn@@]123[Mn]45678[Mn]9%10%11%121[V]1%13%142[V]2%1534[V@@]36[V]46%167[Mn@]59[V]5%126([V]8%10124)[V@]%11%13[Ti@@]%145[Ti@]%153%16
Mn (1a) [V]123[V]4567[V]89%101[Mn]1%112[Mn]234[Mn]34%12691[Mn]167[V]58[Mn]%1031[Ti]%114[Ti]2%126 | MnTiV |
U U Sn Sn Pd Pd 5.11 5.11 5.55 89 90 119 | 5.1 5.1 5.6
89 90 119
U
0.00 1.00 0.76
U
1.00 0.00 0.24
Sn
0.33 0.67 0.50
Sn
0.67 0.33 0.50
Pd
0.67 0.33 0.00
Pd
0.33 0.67 1.00 | mb-mp-gap-000842 | U
U 1 9.3
Sn 1 3.3 2 8
Sn 3 2.9 2 14 1 0
Pd 4 2.8 2 63 3 0
Pd 3 2.8 1 63 4 0 | U U Sn Sn Pd Pd | data_USnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11
_cell_length_b 5.11
_cell_length_c 5.55
_cell_angle_alpha 89.99
_cell_angle_beta 90.01
_cell_angle_gamma 119.98
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnPd
_chemical_formula_sum 'U2 Sn2 Pd2'
_cell_volume 125.5
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.0 1.0 0.76 1.0
U U1 1 1.0 0.0 0.24 1.0
Sn Sn2 1 0.33 0.67 0.5 1.0
Sn Sn3 1 0.67 0.33 0.5 1.0
Pd Pd4 1 0.67 0.33 0.0 1.0
Pd Pd5 1 0.33 0.67 1.0 1.0
| U U Sn Sn Pd Pd 0 3 - o o 0 3 - + o 0 3 o + o 0 2 - o o 0 2 o o o 0 2 o + o 0 4 - o + 0 4 - + + 0 4 o + + 0 5 - o o 0 5 o o o 0 5 o + o 0 1 - + o 0 1 - + + 1 4 o - o 1 4 o o o 1 4 + o o 1 5 o - - 1 5 + - - 1 5 + o - 1 3 o - o 1 3 o o o 1 3 + o o 1 2 o - o 1 2 + - o 1 2 + o o 2 3 - o o 2 3 o o o 2 3 o + o 2 5 o o - 2 5 o o o 3 4 o o o 3 4 o o + 4 5 o - - 4 5 o o - 4 5 + o - | data_USnPd
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 5.11
_cell_length_b 5.11
_cell_length_c 5.55
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 191
_chemical_formula_structural USnPd
_chemical_formula_sum 'U2 Sn2 Pd2'
_cell_volume 125.48
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z'
4 '-x+y, -x, -z'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z'
8 'x, y, -z'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z'
12 '-y, x-y, -z'
13 '-y, -x, -z'
14 'y, x, z'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z'
18 'x-y, -y, z'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z'
22 '-x, -x+y, z'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 2 0.0 0.0 0.24 1.0
Sn Sn1 2 0.33 0.67 0.5 1.0
Pd Pd2 2 0.33 0.67 0.0 1.0
| P-3m1
U (2c) [Sn]12[Sn@@]34[Pd@@]56[Pd@@]72[Pd]289[Sn@]%101[U]1%11%124[Sn@]43[Pd]3%135[U]5%1472[U]68%113[Pd]2%13%14[Sn@]%124[Sn@@]%101[Pd@@]952
Pd (2d) [Pd]1234[U@]56[U@@]71[Pd]186[Pd]69%103[U]3%114[U@@]42[Sn@]79[U@]28[Pd]%10%114[U@@]12[Sn@]563
Sn (2d) [U]12[U@@]34[Sn@@]52[U@]26[Pd@]71[U]1[Sn@@]83[Sn@]37[Pd@@]74[U@]52[Sn@@]63[U@@]187 | Pd2Sn2U2 |
Ta Ta O O O O O 3.4 3.86 8.21 90 94 90 | 3.4 3.9 8.2
90 94 90
Ta
0.91 0.01 0.98
Ta
0.51 1.00 0.54
O
0.99 0.51 0.96
O
0.49 0.49 0.55
O
0.47 0.01 0.10
O
0.98 0.99 0.43
O
0.58 0.00 0.77 | mb-mp-gap-000853 | Ta
Ta 1 5.4
O 1 2.0 2 43
O 2 1.9 3 61 1 -9
O 4 4.1 2 114 1 -157
O 2 1.9 4 92 3 95
O 1 1.9 4 30 3 166 | Ta Ta O O O O O | data_Ta2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.4
_cell_length_b 3.86
_cell_length_c 8.21
_cell_angle_alpha 90.75
_cell_angle_beta 94.89
_cell_angle_gamma 90.12
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2O5
_chemical_formula_sum 'Ta2 O5'
_cell_volume 107.41
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.91 0.01 0.98 1.0
Ta Ta1 1 0.51 1.0 0.54 1.0
O O2 1 0.99 0.51 0.96 1.0
O O3 1 0.49 0.49 0.55 1.0
O O4 1 0.47 0.01 0.1 1.0
O O5 1 0.98 0.99 0.43 1.0
O O6 1 0.58 0.0 0.77 1.0
| Ta Ta O O O O O 0 6 o o o 0 4 o o + 0 4 + o + 0 2 o - o 0 2 o o o 1 5 - o o 1 5 o o o 1 3 o o o 1 3 o + o 1 6 o + o | data_Ta2O5
_symmetry_space_group_name_H-M P1
_cell_length_a 3.4
_cell_length_b 3.86
_cell_length_c 8.21
_cell_angle_alpha 90.75
_cell_angle_beta 94.89
_cell_angle_gamma 90.12
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2O5
_chemical_formula_sum 'Ta2 O5'
_cell_volume 107.41
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.51 1.0 0.54 1.0
Ta Ta1 1 0.91 0.01 0.98 1.0
O O2 1 0.47 0.01 0.1 1.0
O O3 1 0.49 0.49 0.55 1.0
O O4 1 0.58 0.0 0.77 1.0
O O5 1 0.98 0.99 0.43 1.0
O O6 1 0.99 0.51 0.96 1.0
| P1
O (1a) [O][Ta](=O)O[Ta]
Ta (1a) [O][Ta]([O])([O])([O])[O]
Ta (1a) [O][Ta]([O])([O])([O])[O]
O (1a) [O][Ta]O[Ta]([O])[O]
O (1a) [O][Ta]O[Ta][O]
O (1a) [Ta]O[Ta]
O (1a) [Ta]O[Ta] | O5Ta2 |
Sr Sr Sr Sr Sr Bi Bi Bi O O O O O O O O O O O O 6.17 8.75 6.17 90 90 90 | 6.2 8.8 6.2
90 90 90
Sr
0.50 0.26 0.00
Sr
0.00 0.74 0.50
Sr
0.50 0.74 0.00
Sr
0.00 0.26 0.50
Sr
0.00 0.50 0.00
Bi
0.00 0.00 0.00
Bi
0.50 0.50 0.50
Bi
0.50 0.00 0.50
O
0.00 0.24 0.00
O
0.50 0.75 0.50
O
0.26 0.50 0.26
O
0.75 0.00 0.75
O
0.26 0.50 0.74
O
0.75 0.00 0.25
O
0.00 0.76 0.00
O
0.50 0.25 0.50
O
0.74 0.50 0.74
O
0.25 0.00 0.25
O
0.74 0.50 0.26
O
0.25 0.00 0.75 | mb-mp-gap-000855 | Sr
Sr 1 6.0
Sr 1 4.2 2 46
Sr 2 4.2 1 46 3 180
Sr 3 3.7 4 36 1 90
Bi 1 3.8 4 55 5 -90
Bi 2 3.7 4 56 1 -45
Bi 1 3.8 4 55 6 -87
O 6 2.1 5 0 1 135
O 7 2.2 2 56 3 61
O 7 2.1 5 0 10 -90
O 8 2.2 7 90 1 135
O 7 2.1 11 90 10 90
O 8 2.2 12 90 1 46
O 5 2.3 2 56 3 -61
O 7 2.2 8 0 11 -180
O 7 2.1 13 90 16 -90
O 6 2.2 8 0 9 0
O 7 2.1 11 90 17 0
O 8 2.2 12 90 18 0 | Sr Sr Sr Sr Sr Bi Bi Bi O O O O O O O O O O O O | data_Sr5(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17
_cell_length_b 8.75
_cell_length_c 6.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5(BiO4)3
_chemical_formula_sum 'Sr5 Bi3 O12'
_cell_volume 333.62
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.5 0.26 0.0 1.0
Sr Sr1 1 0.0 0.74 0.5 1.0
Sr Sr2 1 0.5 0.74 0.0 1.0
Sr Sr3 1 0.0 0.26 0.5 1.0
Sr Sr4 1 0.0 0.5 0.0 1.0
Bi Bi5 1 0.0 0.0 0.0 1.0
Bi Bi6 1 0.5 0.5 0.5 1.0
Bi Bi7 1 0.5 0.0 0.5 1.0
O O8 1 0.0 0.24 0.0 1.0
O O9 1 0.5 0.75 0.5 1.0
O O10 1 0.26 0.5 0.26 1.0
O O11 1 0.75 0.0 0.75 1.0
O O12 1 0.26 0.5 0.74 1.0
O O13 1 0.75 0.0 0.25 1.0
O O14 1 0.0 0.76 0.0 1.0
O O15 1 0.5 0.25 0.5 1.0
O O16 1 0.74 0.5 0.74 1.0
O O17 1 0.25 0.0 0.25 1.0
O O18 1 0.74 0.5 0.26 1.0
O O19 1 0.25 0.0 0.75 1.0
| Sr Sr Sr Sr Sr Bi Bi Bi O O O O O O O O O O O O 0 19 o o - 0 17 o o o 0 8 o o o 0 8 + o o 0 12 o o - 0 10 o o o 0 15 o o - 0 15 o o o 0 11 o o - 0 13 o o o 0 16 o o - 0 18 o o o 1 18 - o o 1 16 - o o 1 13 - + o 1 11 - + o 1 9 - o o 1 9 o o o 1 10 o o o 1 12 o o o 1 17 o + o 1 14 o o o 1 14 o o + 1 19 o + o 2 12 o o - 2 10 o o o 2 19 o + - 2 17 o + o 2 14 o o o 2 14 + o o 2 16 o o - 2 18 o o o 2 11 o + - 2 9 o o - 2 9 o o o 2 13 o + o 3 13 - o o 3 15 - o o 3 15 o o o 3 11 - o o 3 18 - o o 3 16 - o o 3 17 o o o 3 8 o o o 3 8 o o + 3 19 o o o 3 10 o o o 3 12 o o o 4 16 - o - 4 18 - o o 4 8 o o o 4 12 o o - 4 10 o o o 4 14 o o o 5 11 - o - 5 13 - o o 5 14 o - o 5 19 o o - 5 17 o o o 5 8 o o o 6 10 o o o 6 12 o o o 6 15 o o o 6 18 o o o 6 16 o o o 6 9 o o o 7 17 o o o 7 19 o o o 7 9 o - o 7 13 o o o 7 15 o o o 7 11 o o o | data_Sr5(BiO4)3
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 6.17
_cell_length_b 6.17
_cell_length_c 8.75
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Sr5(BiO4)3
_chemical_formula_sum 'Sr5 Bi3 O12'
_cell_volume 333.62
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 4 0.0 0.5 0.26 1.0
Sr Sr1 1 0.0 0.0 0.5 1.0
Bi Bi2 1 0.0 0.0 0.0 1.0
Bi Bi3 1 0.5 0.5 0.0 1.0
Bi Bi4 1 0.5 0.5 0.5 1.0
O O5 4 0.25 0.25 0.0 1.0
O O6 4 0.26 0.26 0.5 1.0
O O7 2 0.0 0.0 0.24 1.0
O O8 2 0.5 0.5 0.25 1.0
| P4/mmm
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
Sr (1b) [O][Sr][O].[O].[O].[O].[O]
Bi (1c) [O][Bi]([O])[O].[O].[O].[O]
Bi (1d) [O][Bi]([O])[O].[O].[O].[O]
O (2g) [Sr]O[Bi]
O (2h) [Bi]O[Bi]
Sr (4i) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]
O (4j) [Bi]O[Bi]
O (4k) [Sr]O[Bi] | Bi3O12Sr5 |
Sm Sm Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si C 6.47 6.47 6.47 82 82 82 | 6.5 6.5 6.5
82 82 82
Sm
0.66 0.66 0.64
Sm
0.34 0.34 0.36
Fe
0.34 0.34 0.85
Fe
0.34 0.85 0.34
Fe
0.85 0.34 0.34
Fe
0.66 0.66 0.15
Fe
0.66 0.15 0.66
Fe
0.15 0.66 0.66
Fe
0.28 0.72 0.00
Fe
0.71 1.00 0.29
Fe
0.00 0.29 0.71
Fe
0.29 0.00 0.71
Fe
1.00 0.71 0.29
Fe
0.72 0.28 0.00
Fe
0.00 0.00 0.50
Fe
0.00 0.50 0.00
Fe
0.50 0.00 0.00
Si
0.90 0.90 0.90
Si
0.10 0.10 0.10
C
0.50 0.50 0.00 | mb-mp-gap-000857 | Sm
Sm 1 3.9
Fe 1 3.1 2 53
Fe 1 3.1 2 55 3 -120
Fe 1 3.1 2 55 3 120
Fe 4 2.5 5 31 2 -110
Fe 5 2.5 3 31 2 -108
Fe 4 2.5 3 31 2 108
Fe 4 2.5 6 64 2 -73
Fe 6 2.6 4 63 1 -69
Fe 3 2.6 8 63 2 -69
Fe 11 2.5 3 62 7 33
Fe 10 2.5 6 62 5 33
Fe 5 2.5 6 64 2 73
Fe 11 2.5 12 60 2 84
Fe 9 2.5 2 73 15 -7
Fe 14 2.5 2 73 16 -72
Si 1 3.1 10 88 13 89
Si 16 2.6 17 35 15 -34
C 9 1.9 14 0 6 0 | Sm Sm Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si C | data_Sm2Fe15Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47
_cell_length_b 6.47
_cell_length_c 6.47
_cell_angle_alpha 82.56
_cell_angle_beta 82.56
_cell_angle_gamma 82.28
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Fe15Si2C
_chemical_formula_sum 'Sm2 Fe15 Si2 C1'
_cell_volume 264.66
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.66 0.66 0.64 1.0
Sm Sm1 1 0.34 0.34 0.36 1.0
Fe Fe2 1 0.34 0.34 0.85 1.0
Fe Fe3 1 0.34 0.85 0.34 1.0
Fe Fe4 1 0.85 0.34 0.34 1.0
Fe Fe5 1 0.66 0.66 0.15 1.0
Fe Fe6 1 0.66 0.15 0.66 1.0
Fe Fe7 1 0.15 0.66 0.66 1.0
Fe Fe8 1 0.28 0.72 0.0 1.0
Fe Fe9 1 0.71 1.0 0.29 1.0
Fe Fe10 1 0.0 0.29 0.71 1.0
Fe Fe11 1 0.29 0.0 0.71 1.0
Fe Fe12 1 1.0 0.71 0.29 1.0
Fe Fe13 1 0.72 0.28 0.0 1.0
Fe Fe14 1 0.0 0.0 0.5 1.0
Fe Fe15 1 0.0 0.5 0.0 1.0
Fe Fe16 1 0.5 0.0 0.0 1.0
Si Si17 1 0.9 0.9 0.9 1.0
Si Si18 1 0.1 0.1 0.1 1.0
C C19 1 0.5 0.5 0.0 1.0
| Sm Sm Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si C 0 6 o o o 0 6 o + o 0 5 o o o 0 5 o o + 0 19 o o + 0 2 o o o 0 7 o o o 0 7 + o o 0 3 o o o 0 16 o + + 0 11 o + o 0 8 o o + 0 4 o o o 0 10 + o o 0 13 o o + 0 15 + o + 0 14 + + o 0 12 o o o 0 9 o o o 0 17 o o o 1 18 o o o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 14 o o o 1 11 o o o 1 10 o o o 1 8 o o o 1 12 - o o 1 15 o o o 1 7 o o o 1 16 o o o 1 13 o o o 1 9 o - o 1 6 o o o 1 19 o o o 1 5 o o o 1 2 o o - 1 2 o o o 2 11 o o o 2 10 o o o 2 18 o o + 2 7 o o o 2 8 o o + 2 15 o o + 2 6 o o o 2 16 o o + 2 13 o o + 2 19 o o + 3 8 o o o 3 12 - o o 3 7 o o o 3 18 o + o 3 14 o + o 3 11 o + o 3 5 o o o 3 16 o + o 3 9 o o o 4 13 o o o 4 9 o - o 4 6 o o o 4 5 o o o 4 18 + o o 4 14 + o o 4 10 + o o 4 15 + o o 4 12 o o o 5 19 o o o 5 16 o + o 5 8 o o o 5 13 o o o 5 15 + o o 5 17 o o - 5 12 o o o 5 9 o o o 6 11 o o o 6 16 o o + 6 14 + o o 6 9 o - o 6 17 o - o 6 10 + o o 6 13 o o + 7 10 o o o 7 15 o o + 7 14 o + o 7 12 - o o 7 17 - o o 7 11 o + o 7 8 o o + 8 15 o o o 8 12 - o o 8 19 o o o 8 11 o + - 8 16 o + o 8 17 - o - 8 18 o + o 9 16 o + o 9 17 o o - 9 12 o o o 9 18 + + o 9 13 o + o 9 14 + + o 10 14 o o o 10 13 - o + 10 17 - - o 10 18 o o + 10 11 o o o 10 15 o o + 11 14 o o o 11 17 - - o 11 18 o o + 11 16 o o + 12 15 + o o 12 17 o o - 12 18 + + o 12 14 + + o 13 16 o o o 13 19 o o o 13 15 + o o 13 17 o - - 13 18 + o o 14 17 - - o 14 18 o o o 15 17 - o - 15 18 o o o 16 18 o o o 16 17 o - - 17 18 + + + | data_Sm2Fe15Si2C
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.75
_cell_length_b 8.51
_cell_length_c 6.47
_cell_angle_alpha 90.0
_cell_angle_beta 99.9
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Sm2Fe15Si2C
_chemical_formula_sum 'Sm4 Fe30 Si4 C2'
_cell_volume 529.33
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 4 0.16 0.5 0.36 1.0
Fe Fe1 8 0.09 0.25 0.66 1.0
Fe Fe2 8 0.14 0.14 0.29 1.0
Fe Fe3 4 0.0 0.28 0.0 1.0
Fe Fe4 4 0.16 0.5 0.85 1.0
Fe Fe5 4 0.25 0.25 0.0 1.0
Fe Fe6 2 0.0 0.0 0.5 1.0
Si Si7 4 0.1 0.0 0.9 1.0
C C8 2 0.0 0.5 0.0 1.0
| C2/m
C (1b) [Fe]C1([Fe])[Fe]2[Sm][Fe]1[Sm]2
Fe (1c) [Fe]123[Si]45[Fe]671[Fe]182[Fe]296[Fe]6%1071[Fe]134[Fe]356[Fe]4%101[Si]82[Fe]934
Fe (2e) [Fe]123[Si]45[Fe]671[Fe]182[Fe]293[Fe]3%1071[Fe]174[Fe]563[Fe]37[Si]82[Fe]9%1013
Fe (2g) [C][Fe]1234[Fe]5[Fe]3[Fe][Fe]2[Fe]1[Fe]45
Fe (2i) [C][Fe]1234[Fe]5[Fe@]62[Fe@]25[Fe]574[Fe]1[Fe@@]35[Si@]627
Sm (2i) [Si]1[Fe]2[Fe]345[Fe]678[Fe]1[Fe@]19[Sm]%10%1136[Fe@]32[Fe]24%10[Fe@]57[Fe@@]81[Fe]9[Fe]([Fe]32)[C]%11
Si (2i) [Sm]12[Fe]345[Fe]678[Fe]9%10%112[Fe]2%12%13[Fe]%14%15%161[Fe]1%174[Fe@@]43[Fe]356[Fe]58%10[Fe]6%11%13[Fe]82%14[Fe]%16%174[Si]3568[Si]79%12%151
Fe (4j) [Fe@@]123[Sm@@]45[Fe]6783[Fe]392[Fe]2%10%11%12[Sm@]%131[Fe@]14[Fe]4%142%13[Fe]273%10[Fe]3756[Si]89%11[Si]%12%147[Fe]1423
Fe (4j) [Sm]1234[Fe@@]56[Fe]7894[Sm]4%103[Fe]3%11%121[Fe@]12[Sm@@]25[Fe]5%13%111[Fe]1%1143[Fe]38%125[Fe]467[Fe]9%1013[Si]2%13%114 | CFe15Si2Sm2 |
Rb Pr Ti Nb O O O O O O F 3.86 3.9 11.28 90 90 90 | 3.9 3.9 11.3
90 90 90
Rb
0.50 0.50 0.50
Pr
0.50 0.50 1.00
Ti
0.00 0.00 0.79
Nb
0.00 0.00 0.20
O
0.00 0.00 0.64
O
0.00 0.00 0.36
O
0.50 0.00 0.84
O
0.50 0.00 0.16
O
0.00 0.50 0.16
O
0.00 0.00 1.00
F
0.00 0.50 0.83 | mb-mp-gap-000861 | Rb
Pr 1 5.6
Ti 2 3.6 1 50
Nb 1 4.4 3 101 2 -180
O 3 1.7 1 40 2 180
O 4 1.8 5 0 1 0
O 3 2.0 2 48 5 69
O 4 2.0 6 103 1 45
O 4 2.0 8 87 6 104
O 3 2.3 7 77 2 -47
F 3 2.0 10 78 2 -45 | Rb Pr Ti Nb O O O O O O F | data_RbPrTiNbO6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86
_cell_length_b 3.9
_cell_length_c 11.28
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPrTiNbO6F
_chemical_formula_sum 'Rb1 Pr1 Ti1 Nb1 O6 F1'
_cell_volume 170.03
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.5 0.5 0.5 1.0
Pr Pr1 1 0.5 0.5 1.0 1.0
Ti Ti2 1 0.0 0.0 0.79 1.0
Nb Nb3 1 0.0 0.0 0.2 1.0
O O4 1 0.0 0.0 0.64 1.0
O O5 1 0.0 0.0 0.36 1.0
O O6 1 0.5 0.0 0.84 1.0
O O7 1 0.5 0.0 0.16 1.0
O O8 1 0.0 0.5 0.16 1.0
O O9 1 0.0 0.0 1.0 1.0
F F10 1 0.0 0.5 0.83 1.0
| Rb Pr Ti Nb O O O O O O F 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 1 9 o o o 1 9 o + o 1 9 + o o 1 9 + + o 1 10 o o o 1 10 + o o 1 8 o o + 1 8 + o + 1 6 o o o 1 6 o + o 1 7 o o + 1 7 o + + 2 6 - o o 2 6 o o o 2 10 o - o 2 10 o o o 2 4 o o o 2 9 o o o 3 7 - o o 3 7 o o o 3 8 o - o 3 8 o o o 3 5 o o o 3 9 o o - 6 9 + o o 6 9 o o o 7 9 + o - 7 9 o o - 8 9 o + - 8 9 o o - 9 10 o - o 9 10 o o o | data_RbPrTiNbO6F
_symmetry_space_group_name_H-M Pmm2
_cell_length_a 3.86
_cell_length_b 3.9
_cell_length_c 11.28
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 25
_chemical_formula_structural RbPrTiNbO6F
_chemical_formula_sum 'Rb1 Pr1 Ti1 Nb1 O6 F1'
_cell_volume 170.03
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.5 0.5 0.5 1.0
Pr Pr1 1 0.5 0.5 1.0 1.0
Ti Ti2 1 0.0 0.0 0.79 1.0
Nb Nb3 1 0.0 0.0 0.2 1.0
O O4 1 0.0 0.0 0.36 1.0
O O5 1 0.0 0.0 0.64 1.0
O O6 1 0.0 0.0 1.0 1.0
O O7 1 0.0 0.5 0.16 1.0
O O8 1 0.5 0.0 0.16 1.0
O O9 1 0.5 0.0 0.84 1.0
F F10 1 0.0 0.5 0.83 1.0
| Pmm2
O (1a) O=[Nb]
O (1a) O=[Ti]
Nb (1a) [O][Nb]([O])([O])([O])([O])[O]
Ti (1a) [O][Ti](F)(F)([O])([O])[O]
O (1a) [Pr]O[Nb]123O[Pr]O[Ti](O3)(O[Pr](O1)O2)(F)F.[Pr]
F (1b) F[Ti]12O[Pr]3O[Ti](O3)O[Pr](O1)O2
O (1b) [Pr]1O[Nb@]23O[Nb@@]4(O1)O[Pr@](O2)(O3)O4
O (1c) O1[Pr]2O[Nb]31O[Pr]1O[Nb](O2)(O3)O1
O (1c) [Pr]O[Ti](O[Ti](O[Pr])(F)F)(F)F
Pr (1d) [O][Pr]([O])([O])([O])([O])[O].[O].[O].[O].[O].[F].[F]
Rb (1d) [O][Rb].[O].[O].[O].[O].[O].[O].[O] | FNbO6PrRbTi |
Mo Pd Ru Ru 2.77 2.77 8.89 90 90 60 | 2.8 2.8 8.9
90 90 59
Mo
0.33 0.33 0.38
Pd
0.33 0.33 0.88
Ru
0.67 0.67 0.13
Ru
0.67 0.67 0.62 | mb-mp-gap-000868 | Mo
Pd 1 4.4
Ru 1 2.7 2 143
Ru 1 2.7 2 37 3 0 | Mo Pd Ru Ru | data_MoPdRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77
_cell_length_b 2.77
_cell_length_c 8.89
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoPdRu2
_chemical_formula_sum 'Mo1 Pd1 Ru2'
_cell_volume 59.26
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33 0.33 0.38 1.0
Pd Pd1 1 0.33 0.33 0.88 1.0
Ru Ru2 1 0.67 0.67 0.13 1.0
Ru Ru3 1 0.67 0.67 0.62 1.0
| Mo Pd Ru Ru 0 2 o - o 0 2 - o o 0 2 o o o 0 3 o - o 0 3 - o o 0 3 o o o 0 0 o + o 0 0 + - o 0 0 + o o 1 3 o - o 1 3 - o o 1 3 o o o 1 2 o - + 1 2 - o + 1 2 o o + 1 1 o + o 1 1 + - o 1 1 + o o 2 2 o + o 2 2 + - o 2 2 + o o 3 3 o + o 3 3 + - o 3 3 + o o | data_MoPdRu2
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 2.77
_cell_length_b 2.77
_cell_length_c 8.89
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural MoPdRu2
_chemical_formula_sum 'Mo1 Pd1 Ru2'
_cell_volume 59.25
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.67 0.33 0.5 1.0
Ru Ru1 2 0.33 0.67 0.26 1.0
Pd Pd2 1 0.67 0.33 0.0 1.0
| P-6m2
Pd (1e) [Pd]1234[Pd]567[Ru]82[Ru]29[Pd]%10%111[Pd]1%1246[Pd]467[Ru]89[Pd]7%126[Pd]2%101[Ru]1%11[Ru]35[Ru]471
Mo (1f) [Ru]1234[Ru]567[Ru]891[Mo]1%1045[Ru]45%11[Mo@@]%122[Mo@]34[Mo@@]27[Mo@@]36[Mo@]48[Mo@]9%12[Ru]154[Ru]%10%1123
Ru (2h) [Ru]12345[Ru]678[Mo]9%102[Mo]2%111[Mo]14%10[Ru@@]4%10[Ru]369[Pd@]38[Pd@@]68[Ru]52([Ru@]7%116)[Ru@@]14[Pd@]%1038 | MoPdRu2 |
Na Na Eu Eu Ti Ti O O O O O O O O O 3.7 3.66 15.23 83 83 90 | 3.7 3.7 15.2
83 83 90
Na
0.45 0.50 0.10
Na
0.55 0.60 0.90
Eu
0.30 0.30 0.41
Eu
0.70 0.71 0.59
Ti
0.13 0.13 0.75
Ti
0.87 0.88 0.25
O
0.07 0.07 0.86
O
0.93 0.93 0.14
O
0.22 0.23 0.56
O
0.78 0.78 0.44
O
0.65 0.15 0.71
O
0.15 0.65 0.70
O
0.35 0.86 0.29
O
0.85 0.36 0.30
O
0.50 0.05 0.00 | mb-mp-gap-000870 | Na
Na 1 12.2
Eu 1 4.5 2 14
Eu 3 3.9 2 22 1 8
Ti 4 3.4 2 51 3 -3
Ti 1 3.4 3 49 4 3
O 5 1.8 2 50 4 178
O 6 1.8 1 47 3 177
O 3 2.3 4 42 5 0
O 4 2.3 3 42 6 0
O 5 1.9 4 45 9 108
O 5 1.9 4 44 11 146
O 6 1.9 3 45 10 -108
O 6 1.9 3 44 13 -146
O 1 2.4 8 129 14 -105 | Na Na Eu Eu Ti Ti O O O O O O O O O | data_Na2Eu2Ti2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.7
_cell_length_b 3.66
_cell_length_c 15.23
_cell_angle_alpha 83.1
_cell_angle_beta 83.03
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Eu2Ti2O9
_chemical_formula_sum 'Na2 Eu2 Ti2 O9'
_cell_volume 202.96
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.45 0.5 0.1 1.0
Na Na1 1 0.55 0.6 0.9 1.0
Eu Eu2 1 0.3 0.3 0.41 1.0
Eu Eu3 1 0.7 0.71 0.59 1.0
Ti Ti4 1 0.13 0.13 0.75 1.0
Ti Ti5 1 0.87 0.88 0.25 1.0
O O6 1 0.07 0.07 0.86 1.0
O O7 1 0.93 0.93 0.14 1.0
O O8 1 0.22 0.23 0.56 1.0
O O9 1 0.78 0.78 0.44 1.0
O O10 1 0.65 0.15 0.71 1.0
O O11 1 0.15 0.65 0.7 1.0
O O12 1 0.35 0.86 0.29 1.0
O O13 1 0.85 0.36 0.3 1.0
O O14 1 0.5 0.05 0.0 1.0
| Na Na Eu Eu Ti Ti O O O O O O O O O 0 7 - - o 0 7 - o o 0 7 o - o 0 7 o o o 0 14 o o o 0 14 o + o 1 6 o o o 1 6 o + o 1 6 + o o 1 6 + + o 1 14 o o + 1 14 o + + 2 8 o o o 2 9 - - o 2 9 - o o 2 9 o - o 2 9 o o o 2 13 - o o 2 13 o o o 2 12 o - o 2 12 o o o 3 8 o o o 3 8 o + o 3 8 + o o 3 8 + + o 3 11 o o o 3 11 + o o 3 10 o o o 3 10 o + o 3 9 o o o 4 6 o o o 4 10 - o o 4 10 o o o 4 11 o - o 4 11 o o o 4 8 o o o 5 13 o o o 5 13 o + o 5 12 o o o 5 12 + o o 5 7 o o o 5 9 o o o 6 14 o o + 6 14 - o + 7 14 + + o 7 14 o + o 8 9 - - o 8 9 - o o 8 9 o - o 8 9 o o o 8 11 o - o 8 11 o o o 8 10 - o o 8 10 o o o 9 12 o o o 9 12 + o o 9 13 o o o 9 13 o + o | data_Na2Eu2Ti2O9
_symmetry_space_group_name_H-M Imm2
_cell_length_a 3.7
_cell_length_b 30.01
_cell_length_c 3.66
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 44
_chemical_formula_structural Na2Eu2Ti2O9
_chemical_formula_sum 'Na4 Eu4 Ti4 O18'
_cell_volume 405.91
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 4 0.0 0.05 0.05 1.0
Eu Eu1 4 0.0 0.2 0.01 1.0
Ti Ti2 4 0.0 0.37 0.01 1.0
O O3 4 0.0 0.15 0.51 1.0
O O4 4 0.0 0.28 0.0 1.0
O O5 4 0.0 0.35 0.51 1.0
O O6 4 0.0 0.43 0.0 1.0
O O7 2 0.0 0.0 0.55 1.0
| Imm2
O (1a) [Na]O[Na].[O][Na].[O][Na].[O].[O]
O (2d) O=[Ti]
O (2d) [Eu]1O[Ti]2O[Eu]O[Ti](O1)O2
O (2d) [Eu]1O[Ti]2O[Eu]O[Ti](O1)O2
O (2d) [Eu]O[Eu]1O[Eu][Eu]O[Eu]1
Eu (2d) [O][Eu]([O])([O])([O])([O])[O].[O].[O].[O]
Na (2d) [O][Na].[O].[O].[O].[O].[O]
Ti (2d) [O][Ti]([O])([O])([O])[O] | Eu2Na2O9Ti2 |
Mn Mn Ga Cu Cu Cu 4.86 4.86 4.86 90 59 120 | 4.9 4.9 4.9
90 59 119
Mn
0.50 0.75 0.75
Mn
0.00 0.00 1.00
Ga
0.75 0.38 0.88
Cu
0.25 0.38 0.38
Cu
0.25 0.88 0.38
Cu
0.75 0.38 0.38 | mb-mp-gap-000875 | Mn
Mn 1 3.0
Ga 1 2.9 2 59
Cu 2 2.8 1 59 3 -120
Cu 4 2.4 1 65 2 140
Cu 3 2.4 4 30 2 129 | Mn Mn Ga Cu Cu Cu | data_Mn2GaCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86
_cell_length_b 4.86
_cell_length_c 4.86
_cell_angle_alpha 90.0
_cell_angle_beta 59.94
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2GaCu3
_chemical_formula_sum 'Mn2 Ga1 Cu3'
_cell_volume 81.16
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.5 0.75 0.75 1.0
Mn Mn1 1 0.0 0.0 1.0 1.0
Ga Ga2 1 0.75 0.38 0.88 1.0
Cu Cu3 1 0.25 0.38 0.38 1.0
Cu Cu4 1 0.25 0.88 0.38 1.0
Cu Cu5 1 0.75 0.38 0.38 1.0
| Mn Mn Ga Cu Cu Cu 0 2 - o o 0 2 o + o 0 2 o o o 0 5 - o + 0 5 o + o 0 5 o o o 0 1 o + o 0 1 o o o 0 1 + + - 0 1 + + o 0 4 o o o 0 4 o o + 0 4 + o o 0 3 o o o 0 3 o o + 0 3 + + o 1 4 - - + 1 4 o - o 1 4 o - + 1 3 - - + 1 3 o o o 1 3 o o + 1 2 - o o 1 2 - - o 1 2 o o o 1 5 - o + 1 5 - - + 1 5 o o o 2 4 o - + 2 4 + o o 2 3 o o + 2 3 + o o 2 5 o o o 2 5 o o + 3 5 - o o 3 5 o o o 3 4 o o o 3 4 o - o 4 5 - o o 4 5 o + o | data_Mn2GaCu3
_symmetry_space_group_name_H-M R-3m
_cell_length_a 4.86
_cell_length_b 4.86
_cell_length_c 11.88
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural Mn2GaCu3
_chemical_formula_sum 'Mn6 Ga3 Cu9'
_cell_volume 243.49
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 6 0.0 0.0 0.37 1.0
Ga Ga1 3 -0.0 -0.0 0.0 1.0
Cu Cu2 9 0.0 0.5 0.5 1.0
| R-3m
Ga (1a) [Ga]12[Cu]3456[Cu]7891[Mn]1%104[Mn]4%113[Mn]3%125[Cu]567[Mn]678[Cu]8%13%142[Mn]916[Cu]%1048[Cu]%11%12%14[Mn]357%13
Mn (2c) [Ga]12[Cu]3456[Cu]7891[Mn]1%10%11%12%135[Cu]5%14%152[Mn@@]24[Cu]4%1631[Mn]1367[Cu]678%10[Mn@]95[Cu]58%11%14[Cu]9%12%152[Ga]4[Cu]2%161[Cu]%1336([Ga]75)[Mn@]892
Cu (3d) [Ga]12[Cu]3456[Cu]7891[Cu]1%1023[Ga]2[Cu]3%11%121[Mn@]18[Mn@]93[Mn@@]57[Mn@@]34[Mn@]46[Cu]%102%113[Mn@]%1214 | Cu3GaMn2 |
Li Au 2.96 2.96 4.59 71 90 120 | 3.0 3.0 4.6
71 90 120
Li
0.50 0.00 0.50
Au
0.00 0.00 0.00 | mb-mp-gap-000881 | Li
Au 1 2.7 | Li Au | data_LiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96
_cell_length_b 2.96
_cell_length_c 4.59
_cell_angle_alpha 71.23
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAu
_chemical_formula_sum 'Li1 Au1'
_cell_volume 32.26
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.5 0.0 0.5 1.0
Au Au1 1 0.0 0.0 0.0 1.0
| Li Au 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o o o 0 1 o o + 0 1 o - + 0 1 + + o 0 1 + o o 0 1 + o + 1 1 + + o 1 1 o + o 1 1 + o o | data_LiAu
_symmetry_space_group_name_H-M R-3m
_cell_length_a 2.96
_cell_length_b 2.96
_cell_length_c 12.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural LiAu
_chemical_formula_sum 'Li3 Au3'
_cell_volume 96.79
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 3 -0.0 -0.0 0.5 1.0
Au Au1 3 0.0 0.0 0.0 1.0
| R-3m
Au (1a) [Li][Au]1=[Au][Au](=[Au]([Au]=[Au]1[Li])[Li])[Li].[Li][Au][Li]
Li (1b) [Li][Au]1([Li])[Au][Au]1([Li])[Li].[Li][Au]1[Au]([Au]1[Li])[Li] | AuLi |
Li Li Li Li Li Yb Yb Yb Yb Sn Sn Sn Sn Sn 4.89 4.89 17.23 81 90 120 | 4.9 4.9 17.2
81 90 119
Li
0.96 0.92 0.12
Li
0.55 0.11 0.34
Li
0.14 0.28 0.59
Li
0.68 0.37 0.95
Li
0.37 0.74 0.88
Yb
0.31 0.62 0.07
Yb
0.90 0.80 0.29
Yb
0.50 0.00 0.50
Yb
0.07 0.15 0.78
Sn
0.44 0.87 0.69
Sn
0.20 0.40 0.40
Sn
0.80 0.59 0.61
Sn
0.01 0.03 0.96
Sn
0.61 0.22 0.17 | mb-mp-gap-000886 | Li
Li 1 4.7
Li 2 5.1 1 120
Li 3 6.8 2 130 1 -115
Li 4 3.0 3 58 2 147
Yb 1 3.0 2 87 3 -90
Yb 2 2.9 1 38 6 -124
Yb 2 2.7 3 34 7 123
Yb 3 3.2 5 29 4 54
Sn 9 3.2 5 60 3 0
Sn 2 3.0 3 35 8 180
Sn 3 2.8 10 61 8 2
Sn 4 2.8 9 48 5 84
Sn 2 2.8 1 37 6 56 | Li Li Li Li Li Yb Yb Yb Yb Sn Sn Sn Sn Sn | data_Li5Yb4Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89
_cell_length_b 4.89
_cell_length_c 17.23
_cell_angle_alpha 81.83
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Yb4Sn5
_chemical_formula_sum 'Li5 Yb4 Sn5'
_cell_volume 352.57
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.96 0.92 0.12 1.0
Li Li1 1 0.55 0.11 0.34 1.0
Li Li2 1 0.14 0.28 0.59 1.0
Li Li3 1 0.68 0.37 0.95 1.0
Li Li4 1 0.37 0.74 0.88 1.0
Yb Yb5 1 0.31 0.62 0.07 1.0
Yb Yb6 1 0.9 0.8 0.29 1.0
Yb Yb7 1 0.5 0.0 0.5 1.0
Yb Yb8 1 0.07 0.15 0.78 1.0
Sn Sn9 1 0.44 0.87 0.69 1.0
Sn Sn10 1 0.2 0.4 0.4 1.0
Sn Sn11 1 0.8 0.59 0.61 1.0
Sn Sn12 1 0.01 0.03 0.96 1.0
Sn Sn13 1 0.61 0.22 0.17 1.0
| Li Li Li Li Li Yb Yb Yb Yb Sn Sn Sn Sn Sn 0 5 o o o 0 5 + o o 0 5 + + o 0 13 o + o 0 13 o o o 0 13 + + o 0 6 o o o 0 12 + + - 1 6 - - o 1 6 o - o 1 6 o o o 1 7 o o o 1 10 o - o 1 10 o o o 1 10 + o o 1 13 o o o 2 7 - o o 2 7 o o o 2 7 o + o 2 9 - - o 2 9 o - o 2 9 o o o 2 11 - o o 2 11 - - o 2 11 o o o 2 8 o o o 2 10 o o o 3 12 o o o 3 12 + o o 3 12 + + o 3 4 o o o 3 4 o - o 3 4 + o o 3 5 o o + 3 5 o - + 3 5 + o + 4 8 o o o 4 8 o + o 4 8 + + o 4 12 o + o 4 12 o o o 4 12 + + o 4 5 o o + 4 9 o o o 5 13 - o o 5 13 o o o 5 13 o + o 5 12 o + - 5 12 o o - 5 12 + + - 6 10 o o o 6 10 + o o 6 10 + + o 6 13 o + o 6 13 o o o 6 13 + + o 7 11 - - o 7 11 o - o 7 11 o o o 7 10 o o o 7 10 o - o 7 10 + o o 7 9 o - o 8 9 - - o 8 9 o - o 8 9 o o o 8 12 o o o 9 11 - o o 9 11 o o o 9 11 o + o | data_Li5Yb4Sn5
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.89
_cell_length_b 4.89
_cell_length_c 50.99
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Li5Yb4Sn5
_chemical_formula_sum 'Li15 Yb12 Sn15'
_cell_volume 1057.7
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y+2/3, -x+1/3, z+1/3'
11 '-x+y+2/3, y+1/3, z+1/3'
12 'x+2/3, x-y+1/3, z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+1/3, -x+2/3, z+2/3'
17 '-x+y+1/3, y+2/3, z+2/3'
18 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 3 0.0 0.0 0.14 1.0
Li Li1 3 0.0 0.0 0.37 1.0
Li Li2 3 0.0 0.0 0.55 1.0
Li Li3 3 0.0 0.0 0.68 1.0
Li Li4 3 0.0 0.0 0.96 1.0
Yb Yb5 3 0.0 0.0 0.07 1.0
Yb Yb6 3 0.0 0.0 0.31 1.0
Yb Yb7 3 0.0 0.0 0.5 1.0
Yb Yb8 3 0.0 0.0 0.9 1.0
Sn Sn9 3 0.0 0.0 0.01 1.0
Sn Sn10 3 0.0 0.0 0.2 1.0
Sn Sn11 3 0.0 0.0 0.44 1.0
Sn Sn12 3 0.0 0.0 0.61 1.0
Sn Sn13 3 0.0 0.0 0.8 1.0
| R3m
Li (1a) [Li][Sn@]12[Sn@]34[Yb]5[Sn@]61[Yb@@]12[Sn@@]26[Sn@]65[Sn@]54[Yb]3[Sn]1[Yb@@]265
Li (1a) [Li][Sn@]12[Yb]3[Sn]4[Yb]2[Sn]2[Yb]1[Sn]3[Yb]42
Yb (1a) [Li][Sn]([Li])([Li])[Li].[Li][Sn][Li].[Sn][Yb][Sn].[Li][Sn].[Sn]
Sn (1a) [Li][Sn]([Li])([Li])[Li].[Li][Yb].[Li][Yb].[Li][Yb].[Yb]
Sn (1a) [Li][Sn].[Li][Yb].[Li][Yb].[Li][Yb].[Li][Yb].[Yb].[Yb]
Sn (1a) [Li][Sn]1[Yb]2[Sn][Sn@@]1([Sn]2([Li])[Li])[Yb].[Li][Yb].[Yb]
Li (1a) [Li][Sn]1[Yb][Sn]2[Yb]1[Sn][Yb]2[Sn]([Li])([Li])[Li]
Li (1a) [Li][Sn]1[Yb][Sn]=[Yb][Sn]([Yb]1)[Yb][Sn]([Li])([Li])[Li]
Li (1a) [Li][Yb@]12[Sn]3[Yb]4[Sn]2[Yb]2[Sn]1[Yb]3[Sn]42
Yb (1a) [Li][Yb]([Sn]([Li])([Li])[Li])([Sn])([Sn])[Sn]
Yb (1a) [Li][Yb]([Sn])[Sn].[Li][Sn].[Li][Sn].[Li][Sn].[Sn]
Yb (1a) [Li][Yb]([Sn])[Sn].[Li][Sn][Sn]([Sn]([Li])[Li])[Sn].[Sn]
Sn (1a) [Li][Yb][Li].[Li][Yb][Sn].[Li][Yb].[Yb].[Yb].[Yb]
Sn (1a) [Yb][Sn][Sn]([Li])([Li])[Li].[Sn][Yb].[Sn][Yb] | Li5Sn5Yb4 |
Ir W 2.81 2.81 4.48 90 90 120 | 2.8 2.8 4.5
90 90 120
Ir
0.67 0.33 0.75
W
0.33 0.67 0.25 | mb-mp-gap-000892 | Ir
W 1 2.8 | Ir W | data_IrW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81
_cell_length_b 2.81
_cell_length_c 4.48
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.05
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrW
_chemical_formula_sum 'Ir1 W1'
_cell_volume 30.56
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.67 0.33 0.75 1.0
W W1 1 0.33 0.67 0.25 1.0
| Ir W 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o o o 0 1 o o + 0 1 o - o 0 1 o - + 0 1 + o o 0 1 + o + 1 1 + + o 1 1 o + o 1 1 + o o | data_IrW
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 2.81
_cell_length_b 2.81
_cell_length_c 4.48
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural IrW
_chemical_formula_sum 'Ir1 W1'
_cell_volume 30.58
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.67 0.33 0.5 1.0
W W1 1 0.33 0.67 0.0 1.0
| P-6m2
W (1c) [Ir]1234[Ir]567[Ir]891[W]1%1045[Ir]45%11[W@@]%122[W@]34[W@@]27[W@@]36[W@@]48[W@]9%12[Ir]154[Ir]%10%1123
Ir (1f) [W]1234[W]567[W]891[Ir]1%1045[W]45%11[Ir@@]%122[Ir@]34[Ir@@]27[Ir@@]36[Ir@]48[Ir@]9%12[W]154[W]%10%1123 | IrW |
Ga Fe Fe 2.6 2.6 6.14 81 81 109 | 2.6 2.6 6.1
81 81 109
Ga
0.00 0.00 0.00
Fe
0.33 0.33 0.34
Fe
0.67 0.67 0.66 | mb-mp-gap-000907 | Ga
Fe 1 2.5
Fe 2 2.4 1 178 | Ga Fe Fe | data_GaFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.6
_cell_length_b 2.6
_cell_length_c 6.14
_cell_angle_alpha 81.81
_cell_angle_beta 81.81
_cell_angle_gamma 109.09
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaFe2
_chemical_formula_sum 'Ga1 Fe2'
_cell_volume 37.99
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.0 0.0 0.0 1.0
Fe Fe1 1 0.33 0.33 0.34 1.0
Fe Fe2 1 0.67 0.67 0.66 1.0
| Ga Fe Fe 0 0 + + o 0 0 + o o 0 0 o + o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 1 1 + + o 1 1 + o o 1 1 o + o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 2 2 + + o 2 2 + o o 2 2 o + o | data_GaFe2
_symmetry_space_group_name_H-M Fmmm
_cell_length_a 3.02
_cell_length_b 4.23
_cell_length_c 11.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 69
_chemical_formula_structural GaFe2
_chemical_formula_sum 'Ga4 Fe8'
_cell_volume 151.96
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z'
8 'x, -y, z'
9 'x+1/2, y, z+1/2'
10 '-x+1/2, -y, -z+1/2'
11 '-x+1/2, -y, z+1/2'
12 'x+1/2, y, -z+1/2'
13 'x+1/2, -y, -z+1/2'
14 '-x+1/2, y, z+1/2'
15 '-x+1/2, y, -z+1/2'
16 'x+1/2, -y, z+1/2'
17 'x+1/2, y+1/2, z'
18 '-x+1/2, -y+1/2, -z'
19 '-x+1/2, -y+1/2, z'
20 'x+1/2, y+1/2, -z'
21 'x+1/2, -y+1/2, -z'
22 '-x+1/2, y+1/2, z'
23 '-x+1/2, y+1/2, -z'
24 'x+1/2, -y+1/2, z'
25 'x, y+1/2, z+1/2'
26 '-x, -y+1/2, -z+1/2'
27 '-x, -y+1/2, z+1/2'
28 'x, y+1/2, -z+1/2'
29 'x, -y+1/2, -z+1/2'
30 '-x, y+1/2, z+1/2'
31 '-x, y+1/2, -z+1/2'
32 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 4 0.0 0.0 0.0 1.0
Fe Fe1 8 0.0 0.0 0.33 1.0
| Fmmm
Ga (1a) [Fe]12[Fe@]34[Fe@@]51[Ga]1[Fe]6789[Ga]4[Fe]4%107([Ga]5[Fe@]184)[Ga]1[Fe@]23[Ga]6[Fe@@]9%101
Fe (2i) [Ga]12[Ga]3[Fe]456[Fe]783[Fe]39%102[Fe]2%11%12[Ga]1[Fe]12([Ga]43)[Fe]2359[Fe]7%10%11([Fe@]682)[Fe@@]%1213 | Fe2Ga |
Ga Ga Ga Ga Ge Ge Ge Ge S S S S S S S S S S S S S S S S 11.4 11.28 12.59 63 63 90 | 11.4 11.3 12.6
63 63 90
Ga
0.69 0.41 0.37
Ga
0.56 0.53 0.13
Ga
0.94 0.22 0.37
Ga
0.31 0.34 0.13
Ge
0.78 0.31 0.63
Ge
0.47 0.69 0.87
Ge
0.59 0.06 0.63
Ge
0.66 0.44 0.87
S
0.62 0.59 0.25
S
0.12 0.16 0.25
S
0.83 0.38 0.75
S
0.42 0.88 0.75
S
0.89 0.39 0.22
S
0.36 0.36 0.28
S
0.61 0.11 0.77
S
0.64 0.64 0.73
S
0.52 0.21 0.50
S
0.73 0.46 1.00
S
0.98 0.29 0.50
S
0.27 0.54 1.00
S
0.72 0.48 0.50
S
0.53 0.73 1.00
S
0.78 0.02 0.50
S
0.47 0.27 1.00 | mb-mp-gap-000909 | Ga
Ga 1 3.7
Ga 1 3.5 2 129
Ga 2 3.5 1 129 3 83
Ge 3 3.5 1 60 2 180
Ge 5 6.5 1 97 3 168
Ge 1 3.5 5 60 3 71
Ge 6 3.6 5 26 1 174
S 1 2.3 2 36 5 -41
S 4 2.3 2 148 9 -26
S 8 2.2 5 36 3 -39
S 6 2.2 8 148 11 21
S 3 2.3 1 39 9 -13
S 4 2.3 2 39 10 13
S 5 2.3 7 39 11 -11
S 6 2.3 8 39 11 11
S 7 2.2 1 39 9 12
S 8 2.2 11 99 16 -118
S 5 2.2 3 39 11 -1
S 6 2.2 12 99 16 -118
S 5 2.2 1 39 9 -1
S 6 2.2 12 109 20 -118
S 7 2.2 3 39 17 123
S 8 2.2 11 109 18 -118 | Ga Ga Ga Ga Ge Ge Ge Ge S S S S S S S S S S S S S S S S | data_GaGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.4
_cell_length_b 11.28
_cell_length_c 12.59
_cell_angle_alpha 63.39
_cell_angle_beta 63.07
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaGeS4
_chemical_formula_sum 'Ga4 Ge4 S16'
_cell_volume 1247.46
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.69 0.41 0.37 1.0
Ga Ga1 1 0.56 0.53 0.13 1.0
Ga Ga2 1 0.94 0.22 0.37 1.0
Ga Ga3 1 0.31 0.34 0.13 1.0
Ge Ge4 1 0.78 0.31 0.63 1.0
Ge Ge5 1 0.47 0.69 0.87 1.0
Ge Ge6 1 0.59 0.06 0.63 1.0
Ge Ge7 1 0.66 0.44 0.87 1.0
S S8 1 0.62 0.59 0.25 1.0
S S9 1 0.12 0.16 0.25 1.0
S S10 1 0.83 0.38 0.75 1.0
S S11 1 0.42 0.88 0.75 1.0
S S12 1 0.89 0.39 0.22 1.0
S S13 1 0.36 0.36 0.28 1.0
S S14 1 0.61 0.11 0.77 1.0
S S15 1 0.64 0.64 0.73 1.0
S S16 1 0.52 0.21 0.5 1.0
S S17 1 0.73 0.46 1.0 1.0
S S18 1 0.98 0.29 0.5 1.0
S S19 1 0.27 0.54 1.0 1.0
S S20 1 0.72 0.48 0.5 1.0
S S21 1 0.53 0.73 1.0 1.0
S S22 1 0.78 0.02 0.5 1.0
S S23 1 0.47 0.27 1.0 1.0
| Ga Ga Ga Ga Ge Ge Ge Ge S S S S S S S S S S S S S S S S 0 16 o o o 0 8 o o o 0 12 o o o 0 20 o o o 1 13 o o o 1 21 o o - 1 17 o o - 1 8 o o o 2 22 o o o 2 12 o o o 2 9 + o o 2 18 o o o 3 9 o o o 3 19 o o - 3 23 o o - 3 13 o o o 4 14 o o o 4 20 o o o 4 18 o o o 4 10 o o o 5 19 o o o 5 11 o o o 5 15 o o o 5 21 o o o 6 11 o - o 6 16 o o o 6 22 o o o 6 14 o o o 7 23 o o o 7 15 o o o 7 10 o o o 7 17 o o o | data_GaGeS4
_symmetry_space_group_name_H-M I2_12_12_1
_cell_length_a 11.28
_cell_length_b 11.4
_cell_length_c 19.4
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 24
_chemical_formula_structural GaGeS4
_chemical_formula_sum 'Ga8 Ge8 S32'
_cell_volume 2494.92
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y+1/2, z'
3 'x, -y, -z+1/2'
4 '-x, y+1/2, -z+1/2'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y, z+1/2'
7 'x+1/2, -y+1/2, -z'
8 '-x+1/2, y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 8 0.09 0.12 0.19 1.0
Ge Ge1 8 0.13 0.66 0.44 1.0
S S2 8 0.04 0.48 0.12 1.0
S S3 8 0.23 0.78 0.38 1.0
S S4 4 0.0 0.25 0.27 1.0
S S5 4 0.0 0.25 0.99 1.0
S S6 4 0.21 0.0 0.25 1.0
S S7 4 0.25 0.46 0.0 1.0
| I2_12_12_1
S (2a) [Ga]S[Ga]
S (2b) [Ge]S[Ge]
S (2c) [Ga]S[Ga]
S (2c) [Ge]S[Ge]
S (4d) [Ga]S[Ge]
S (4d) [Ga]S[Ge]
Ga (4d) [S][Ga]([S])[S].[S]
Ge (4d) [S][Ge]([S])([S])[S] | Ga4Ge4S16 |
Fe Fe Fe Ag Sn Sn S S S S S S S S 7.25 7.25 7.25 90 58 118 | 7.2 7.2 7.2
90 58 118
Fe
0.00 0.99 0.01
Fe
0.75 0.38 0.87
Fe
0.25 0.38 0.38
Ag
0.50 0.77 0.73
Sn
0.25 0.87 0.37
Sn
0.75 0.38 0.37
S
0.24 0.15 0.61
S
0.76 0.15 0.09
S
0.72 0.60 0.12
S
0.28 0.16 0.12
S
0.25 0.59 0.15
S
0.75 0.59 0.66
S
0.80 0.18 0.62
S
0.20 0.58 0.62 | mb-mp-gap-000917 | Fe
Fe 1 12.2
Fe 2 6.3 1 20
Ag 3 4.2 2 44 1 -12
Sn 3 3.6 4 63 1 -1
Sn 2 3.6 3 29 4 -126
S 3 2.4 6 46 4 -93
S 6 2.6 7 88 3 -85
S 3 2.4 6 45 7 -175
S 3 2.4 9 84 8 -44
S 3 2.2 5 45 9 -87
S 2 2.2 4 23 6 35
S 2 2.3 6 45 12 -173
S 3 2.3 4 29 5 -46 | Fe Fe Fe Ag Sn Sn S S S S S S S S | data_Fe3Ag(SnS4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25
_cell_length_b 7.25
_cell_length_c 7.25
_cell_angle_alpha 90.24
_cell_angle_beta 58.45
_cell_angle_gamma 118.75
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Ag(SnS4)2
_chemical_formula_sum 'Fe3 Ag1 Sn2 S8'
_cell_volume 268.23
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.0 0.99 0.01 1.0
Fe Fe1 1 0.75 0.38 0.87 1.0
Fe Fe2 1 0.25 0.38 0.38 1.0
Ag Ag3 1 0.5 0.77 0.73 1.0
Sn Sn4 1 0.25 0.87 0.37 1.0
Sn Sn5 1 0.75 0.38 0.37 1.0
S S6 1 0.24 0.15 0.61 1.0
S S7 1 0.76 0.15 0.09 1.0
S S8 1 0.72 0.6 0.12 1.0
S S9 1 0.28 0.16 0.12 1.0
S S10 1 0.25 0.59 0.15 1.0
S S11 1 0.75 0.59 0.66 1.0
S S12 1 0.8 0.18 0.62 1.0
S S13 1 0.2 0.58 0.62 1.0
| Fe Fe Fe Ag Sn Sn S S S S S S S S 0 8 - o o 0 7 - + o 0 6 o + - 0 9 o + o 1 9 o o + 1 11 o o o 1 8 o o + 1 12 o o o 1 7 o o + 1 13 + o o 2 12 - o o 2 10 o o o 2 13 o o o 2 9 o o o 2 6 o o o 2 8 o o o 3 13 o o o 3 10 o o + 3 11 o o o 3 12 o + o 4 11 - o o 4 9 o + o 4 6 o + o 4 10 o o o 4 13 o o o 4 7 o + o 5 6 o o o 5 8 o o o 5 11 o o o 5 7 o o o 5 12 o o o 5 10 + o o | data_Fe3Ag(SnS4)2
_symmetry_space_group_name_H-M Imm2
_cell_length_a 7.08
_cell_length_b 7.38
_cell_length_c 10.27
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 44
_chemical_formula_structural Fe3Ag(SnS4)2
_chemical_formula_sum 'Fe6 Ag2 Sn4 S16'
_cell_volume 536.46
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 4 0.25 0.0 0.38 1.0
Fe Fe1 2 0.0 0.0 0.99 1.0
Ag Ag2 2 0.0 0.5 0.27 1.0
Sn Sn3 4 0.0 0.25 0.63 1.0
S S4 4 0.0 0.2 0.38 1.0
S S5 4 0.0 0.28 0.88 1.0
S S6 4 0.24 0.0 0.15 1.0
S S7 4 0.25 0.5 0.09 1.0
| Imm2
Fe (1a) [S][Fe]([S])([S])[S]
Ag (1b) [S][Ag]([S])([S])[S]
S (2c) [Fe]S([Sn])([Sn])[Ag]
S (2c) [Fe]S([Sn])([Sn])[Fe]
Fe (2c) [S][Fe]([S])([S])([S])([S])[S]
S (2d) [Fe]S([Sn])([Ag])[Fe]
S (2d) [Fe]S([Sn])([Fe])[Fe]
Sn (2d) [S][Sn]([S])([S])[S].[S].[S] | AgFe3S8Sn2 |
Dy Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe Fe Fe 5.17 6.53 6.65 98 112 66 | 5.2 6.5 6.7
98 112 66
Dy
0.00 0.00 0.00
Ga
0.50 0.50 0.00
Ga
0.00 0.50 0.00
Ga
0.65 0.34 0.63
Ga
0.35 0.66 0.37
Ga
0.02 0.34 0.37
Ga
0.98 0.66 0.63
Fe
0.71 0.80 0.22
Fe
0.29 0.20 0.78
Fe
0.49 0.80 0.78
Fe
0.51 0.20 0.22
Fe
0.50 0.00 0.50
Fe
0.00 0.00 0.50 | mb-mp-gap-000921 | Dy
Ga 1 4.9
Ga 2 2.6 1 38
Ga 3 4.2 2 72 1 76
Ga 4 2.6 2 40 3 -67
Ga 3 2.8 1 59 4 -42
Ga 5 3.1 4 70 2 -87
Fe 2 2.6 7 37 5 105
Fe 6 2.7 4 59 5 -145
Fe 5 2.7 7 59 4 76
Fe 3 2.6 2 60 4 -39
Fe 11 2.5 9 29 4 118
Fe 9 2.5 6 59 12 -75 | Dy Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe Fe Fe | data_Dy(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17
_cell_length_b 6.53
_cell_length_c 6.65
_cell_angle_alpha 98.85
_cell_angle_beta 112.87
_cell_angle_gamma 66.69
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(GaFe)6
_chemical_formula_sum 'Dy1 Ga6 Fe6'
_cell_volume 189.97
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.0 0.0 0.0 1.0
Ga Ga1 1 0.5 0.5 0.0 1.0
Ga Ga2 1 0.0 0.5 0.0 1.0
Ga Ga3 1 0.65 0.34 0.63 1.0
Ga Ga4 1 0.35 0.66 0.37 1.0
Ga Ga5 1 0.02 0.34 0.37 1.0
Ga Ga6 1 0.98 0.66 0.63 1.0
Fe Fe7 1 0.71 0.8 0.22 1.0
Fe Fe8 1 0.29 0.2 0.78 1.0
Fe Fe9 1 0.49 0.8 0.78 1.0
Fe Fe10 1 0.51 0.2 0.22 1.0
Fe Fe11 1 0.5 0.0 0.5 1.0
Fe Fe12 1 0.0 0.0 0.5 1.0
| Dy Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe Fe Fe 0 9 - - - 0 9 o - - 0 6 - - - 0 2 o - o 0 2 o o o 0 7 - - o 0 7 o - o 0 11 - o - 0 11 o o o 0 8 - o - 0 8 o o - 0 3 - o - 0 10 - o o 0 10 o o o 0 1 - o o 0 1 o - o 0 4 o - o 0 12 o o - 0 12 o o o 0 5 o o o 1 8 o o - 1 10 o o o 1 6 - o - 1 4 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 5 + o o 1 9 o o - 1 7 o o o 2 3 - o - 2 5 o o o 2 9 - o - 2 7 - o o 2 8 o o - 2 10 o o o 2 6 - o - 2 4 o o o 3 11 o o o 3 10 o o o 3 8 o o o 3 8 + o o 3 5 o o o 3 5 + o o 3 4 o o o 3 12 + o o 3 9 o o o 4 10 o o o 4 12 o + o 4 7 - o o 4 7 o o o 4 6 - o o 4 6 o o o 4 11 o + o 4 9 o o o 5 12 o o o 5 10 - o o 5 10 o o o 5 7 - o o 5 11 o o o 5 8 o o o 5 6 - o o 6 11 o + o 6 7 o o o 6 9 o o o 6 9 + o o 6 8 + o o 6 12 + + o 7 9 o o - 7 11 o + o 7 10 o + o 7 12 + + o 8 12 o o o 8 11 o o o 8 9 o - o 8 10 o o + 9 12 o + o 9 11 o + o 10 11 o o o 10 12 + o o 11 12 o o o 11 12 + o o | data_Dy(GaFe)6
_symmetry_space_group_name_H-M Fmmm
_cell_length_a 5.17
_cell_length_b 11.99
_cell_length_c 12.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 69
_chemical_formula_structural Dy(GaFe)6
_chemical_formula_sum 'Dy4 Ga24 Fe24'
_cell_volume 759.88
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z'
8 'x, -y, z'
9 'x+1/2, y, z+1/2'
10 '-x+1/2, -y, -z+1/2'
11 '-x+1/2, -y, z+1/2'
12 'x+1/2, y, -z+1/2'
13 'x+1/2, -y, -z+1/2'
14 '-x+1/2, y, z+1/2'
15 '-x+1/2, y, -z+1/2'
16 'x+1/2, -y, z+1/2'
17 'x+1/2, y+1/2, z'
18 '-x+1/2, -y+1/2, -z'
19 '-x+1/2, -y+1/2, z'
20 'x+1/2, y+1/2, -z'
21 'x+1/2, -y+1/2, -z'
22 '-x+1/2, y+1/2, z'
23 '-x+1/2, y+1/2, -z'
24 'x+1/2, -y+1/2, z'
25 'x, y+1/2, z+1/2'
26 '-x, -y+1/2, -z+1/2'
27 '-x, -y+1/2, z+1/2'
28 'x, y+1/2, -z+1/2'
29 'x, -y+1/2, -z+1/2'
30 '-x, y+1/2, z+1/2'
31 '-x, y+1/2, -z+1/2'
32 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 4 0.0 0.0 0.0 1.0
Ga Ga1 16 0.0 0.17 0.18 1.0
Ga Ga2 8 0.25 0.25 0.0 1.0
Fe Fe3 16 0.0 0.1 0.39 1.0
Fe Fe4 8 0.25 0.0 0.25 1.0
| Fmmm
Dy (1a) [Ga]1[Fe]234[Fe]561[Ga]2[Fe]124[Fe@@]43[Ga]3[Fe]784[Fe@]42[Ga]1[Ga]1[Fe]25([Fe@]56[Ga]3[Fe@@]35[Fe@]12[Fe]123[Fe]84([Ga]1)[Ga]2)[Dy]7
Fe (2d) [Ga]12[Fe]345[Ga]6[Fe@]73[Fe@@]34[Fe]4856[Fe@]52[Fe@@]21[Ga]4[Fe]852[Ga]73
Ga (2e) [Ga]1[Fe]234[Dy][Fe]5674[Ga]3[Ga]2[Fe]2341[Ga]1[Fe]84([Dy]2[Ga]78)([Ga]53)[Ga]61
Ga (4m) [Dy]1[Fe@]23[Ga]4[Ga]5[Fe@]61[Ga]1[Fe]786[Fe]693[Ga]2[Fe]176[Ga]([Fe]45)[Ga]89
Fe (4m) [Ga][Ga]1[Fe]234[Fe]561[Fe]1783[Fe]345[Dy]([Ga]2)[Fe]28([Ga]1[Ga]72)[Dy]3[Ga]6 | DyFe6Ga6 |
Cr Cr Cr B B B B Mo Mo Mo 3.01 5.89 5.89 90 90 90 | 3.0 5.9 5.9
90 90 90
Cr
0.50 0.83 0.33
Cr
0.50 0.33 0.17
Cr
0.50 0.67 0.83
B
0.00 0.61 0.11
B
0.00 0.39 0.89
B
0.00 0.88 0.61
B
0.00 0.11 0.38
Mo
0.00 0.51 0.50
Mo
0.00 1.00 0.01
Mo
0.50 0.17 0.67 | mb-mp-gap-000926 | Cr
Cr 1 3.0
Cr 1 3.1 2 90
B 2 2.3 1 49 3 119
B 3 2.2 1 112 2 -46
B 1 2.3 3 49 5 72
B 2 2.4 4 93 5 47
Mo 6 2.3 4 45 7 0
Mo 4 2.3 1 68 6 95
Mo 7 2.3 5 43 8 109 | Cr Cr Cr B B B B Mo Mo Mo | data_Cr3B4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01
_cell_length_b 5.89
_cell_length_c 5.89
_cell_angle_alpha 90.11
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3B4Mo3
_chemical_formula_sum 'Cr3 B4 Mo3'
_cell_volume 104.35
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.5 0.83 0.33 1.0
Cr Cr1 1 0.5 0.33 0.17 1.0
Cr Cr2 1 0.5 0.67 0.83 1.0
B B3 1 0.0 0.61 0.11 1.0
B B4 1 0.0 0.39 0.89 1.0
B B5 1 0.0 0.88 0.61 1.0
B B6 1 0.0 0.11 0.38 1.0
Mo Mo7 1 0.0 0.51 0.5 1.0
Mo Mo8 1 0.0 1.0 0.01 1.0
Mo Mo9 1 0.5 0.17 0.67 1.0
| Cr Cr Cr B B B B Mo Mo Mo 0 3 o o o 0 3 + o o 0 7 o o o 0 7 + o o 0 8 o o o 0 8 + o o 0 6 o + o 0 6 + + o 0 5 o o o 0 5 + o o 1 8 o - o 1 8 + - o 1 6 o o o 1 6 + o o 1 3 o o o 1 3 + o o 1 4 o o - 1 4 + o - 1 7 o o o 1 7 + o o 2 7 o o o 2 7 + o o 2 3 o o + 2 3 + o + 2 4 o o o 2 4 + o o 2 5 o o o 2 5 + o o 2 8 o o + 2 8 + o + 3 4 o o - 3 7 o o o 3 8 o o o 4 9 - o o 4 9 o o o 4 8 o - + 4 7 o o o 5 9 - + o 5 9 o + o 5 7 o o o 5 6 o + o 5 8 o o + 6 9 - o o 6 9 o o o 6 8 o - o 6 7 o o o 7 9 - o o 7 9 o o o 8 9 - + - 8 9 o + - | data_Cr3B4Mo3
_symmetry_space_group_name_H-M Amm2
_cell_length_a 3.01
_cell_length_b 8.34
_cell_length_c 8.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural Cr3B4Mo3
_chemical_formula_sum 'Cr6 B8 Mo6'
_cell_volume 208.7
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 4 0.5 0.17 0.0 1.0
Cr Cr1 2 0.5 0.0 0.33 1.0
B B2 4 0.0 0.12 0.5 1.0
B B3 2 0.0 0.0 0.11 1.0
B B4 2 0.0 0.0 0.89 1.0
Mo Mo5 4 0.0 0.24 0.25 1.0
Mo Mo6 2 0.5 0.0 0.67 1.0
| Amm2
B (1a) [Cr]1234[Mo@]56[Cr]782[Mo@]21[Cr]193[Cr]345[Cr]4567[Cr]6821[B@]94[B@]356
B (1a) [Mo]1234[Cr@]56[Mo@]71[Mo]183[Mo@]32[Cr]2945[Cr]4583[Cr]3671[B@@]24[B@@]953
Cr (1b) [Mo]12[Mo]3B4[Cr]5678B1B7[Mo](B25)[Mo](B36)B48
Mo (1b) [Mo]12[Mo]3B4[Mo]5678B1B7[Mo](B25)[Mo](B36)B48
B (2d) [Cr]12345[Cr]678[Mo@@]91[Mo@]17[Cr]7%108[Cr]8%11%124[B@@]2([B@@]38[Mo]567%11)[Mo]91%10%12
Mo (2d) [Mo]12[Cr]3456[Cr]7891[B@]23[Cr]123[Mo@]%104[Cr]4%11%126[B@]57[Cr]5694[Mo@@]48[Cr@@]72[Mo]2864[Mo]1%10%11([B@@]%1252)[B@@]378
Cr (2e) [Mo]12[Mo]3B4[Cr]5678B1B7[Mo](B25)[Mo](B36)B48 | B4Cr3Mo3 |
Al Al Al Al Al O O O O O O O O 5.65 5.65 5.65 90 60 120 | 5.6 5.6 5.6
90 59 119
Al
0.51 0.51 1.00
Al
0.51 1.00 1.00
Al
0.99 1.00 0.51
Al
0.99 1.00 1.00
Al
0.75 0.38 0.38
O
0.02 0.77 0.24
O
0.02 0.24 0.24
O
0.48 0.24 0.77
O
0.48 0.24 0.24
O
0.97 0.21 0.76
O
0.97 0.76 0.76
O
0.53 0.76 0.21
O
0.53 0.76 0.76 | mb-mp-gap-000931 | Al
Al 1 2.8
Al 2 2.8 1 60
Al 2 2.8 3 60 1 71
Al 1 3.3 3 65 2 145
O 5 5.9 3 74 2 66
O 6 3.0 5 43 1 -125
O 5 1.8 1 30 3 180
O 5 1.8 7 21 8 124
O 8 2.8 5 89 1 -94
O 1 1.9 4 43 3 51
O 6 2.8 9 30 7 -174
O 2 1.9 3 43 1 -51 | Al Al Al Al Al O O O O O O O O | data_Al5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65
_cell_length_b 5.65
_cell_length_c 5.65
_cell_angle_alpha 90.0
_cell_angle_beta 60.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al5O8
_chemical_formula_sum 'Al5 O8'
_cell_volume 127.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.51 0.51 1.0 1.0
Al Al1 1 0.51 1.0 1.0 1.0
Al Al2 1 0.99 1.0 0.51 1.0
Al Al3 1 0.99 1.0 1.0 1.0
Al Al4 1 0.75 0.38 0.38 1.0
O O5 1 0.02 0.77 0.24 1.0
O O6 1 0.02 0.24 0.24 1.0
O O7 1 0.48 0.24 0.77 1.0
O O8 1 0.48 0.24 0.24 1.0
O O9 1 0.97 0.21 0.76 1.0
O O10 1 0.97 0.76 0.76 1.0
O O11 1 0.53 0.76 0.21 1.0
O O12 1 0.53 0.76 0.76 1.0
| Al Al Al Al Al O O O O O O O O 0 6 o o + 0 12 o o o 0 11 o o + 0 7 o o o 0 8 o o + 0 10 o o o 1 5 o o + 1 7 o + o 1 8 o + + 1 12 o o o 1 11 o o + 1 9 o + o 2 12 o o o 2 6 + + o 2 9 o + o 2 5 + o o 2 10 o o o 2 8 + + o 3 11 o o + 3 9 o + o 3 6 + + + 3 10 o o o 3 5 + o + 3 7 + + o 4 8 o o o 4 7 o o o 4 6 + o o 4 5 + o o | data_Al5O8
_symmetry_space_group_name_H-M F-43m
_cell_length_a 7.99
_cell_length_b 7.99
_cell_length_c 7.99
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 216
_chemical_formula_structural Al5O8
_chemical_formula_sum 'Al20 O32'
_cell_volume 510.01
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y, -z'
6 'y, x, z'
7 '-x, y, -z'
8 '-y, -x, z'
9 'z, x, y'
10 '-z, y, -x'
11 'z, -x, -y'
12 '-z, -y, x'
13 '-z, x, -y'
14 'z, y, x'
15 '-z, -x, y'
16 'z, -y, -x'
17 'y, z, x'
18 '-x, -z, y'
19 '-y, z, -x'
20 'x, -z, -y'
21 '-y, -z, x'
22 'x, z, y'
23 'y, -z, -x'
24 '-x, z, -y'
25 'x+1/2, y+1/2, z'
26 'y+1/2, -x+1/2, -z'
27 '-x+1/2, -y+1/2, z'
28 '-y+1/2, x+1/2, -z'
29 'x+1/2, -y+1/2, -z'
30 'y+1/2, x+1/2, z'
31 '-x+1/2, y+1/2, -z'
32 '-y+1/2, -x+1/2, z'
33 'z+1/2, x+1/2, y'
34 '-z+1/2, y+1/2, -x'
35 'z+1/2, -x+1/2, -y'
36 '-z+1/2, -y+1/2, x'
37 '-z+1/2, x+1/2, -y'
38 'z+1/2, y+1/2, x'
39 '-z+1/2, -x+1/2, y'
40 'z+1/2, -y+1/2, -x'
41 'y+1/2, z+1/2, x'
42 '-x+1/2, -z+1/2, y'
43 '-y+1/2, z+1/2, -x'
44 'x+1/2, -z+1/2, -y'
45 '-y+1/2, -z+1/2, x'
46 'x+1/2, z+1/2, y'
47 'y+1/2, -z+1/2, -x'
48 '-x+1/2, z+1/2, -y'
49 'x+1/2, y, z+1/2'
50 'y+1/2, -x, -z+1/2'
51 '-x+1/2, -y, z+1/2'
52 '-y+1/2, x, -z+1/2'
53 'x+1/2, -y, -z+1/2'
54 'y+1/2, x, z+1/2'
55 '-x+1/2, y, -z+1/2'
56 '-y+1/2, -x, z+1/2'
57 'z+1/2, x, y+1/2'
58 '-z+1/2, y, -x+1/2'
59 'z+1/2, -x, -y+1/2'
60 '-z+1/2, -y, x+1/2'
61 '-z+1/2, x, -y+1/2'
62 'z+1/2, y, x+1/2'
63 '-z+1/2, -x, y+1/2'
64 'z+1/2, -y, -x+1/2'
65 'y+1/2, z, x+1/2'
66 '-x+1/2, -z, y+1/2'
67 '-y+1/2, z, -x+1/2'
68 'x+1/2, -z, -y+1/2'
69 '-y+1/2, -z, x+1/2'
70 'x+1/2, z, y+1/2'
71 'y+1/2, -z, -x+1/2'
72 '-x+1/2, z, -y+1/2'
73 'x, y+1/2, z+1/2'
74 'y, -x+1/2, -z+1/2'
75 '-x, -y+1/2, z+1/2'
76 '-y, x+1/2, -z+1/2'
77 'x, -y+1/2, -z+1/2'
78 'y, x+1/2, z+1/2'
79 '-x, y+1/2, -z+1/2'
80 '-y, -x+1/2, z+1/2'
81 'z, x+1/2, y+1/2'
82 '-z, y+1/2, -x+1/2'
83 'z, -x+1/2, -y+1/2'
84 '-z, -y+1/2, x+1/2'
85 '-z, x+1/2, -y+1/2'
86 'z, y+1/2, x+1/2'
87 '-z, -x+1/2, y+1/2'
88 'z, -y+1/2, -x+1/2'
89 'y, z+1/2, x+1/2'
90 '-x, -z+1/2, y+1/2'
91 '-y, z+1/2, -x+1/2'
92 'x, -z+1/2, -y+1/2'
93 '-y, -z+1/2, x+1/2'
94 'x, z+1/2, y+1/2'
95 'y, -z+1/2, -x+1/2'
96 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 16 0.13 0.13 0.13 1.0
Al Al1 4 0.25 0.25 0.75 1.0
O O2 16 0.12 0.12 0.88 1.0
O O3 16 0.14 0.14 0.36 1.0
| F-43m
Al (1d) [O][Al]([O])([O])[O]
O (4e) [Al]O[Al].[Al]
O (4e) [Al]O[Al].[Al].[Al]
Al (4e) [O][Al]([O])([O])([O])([O])[O] | Al5O8 |
Ba Ba Sb Sb O O O O O 4.02 6.52 7.63 90 74 90 | 4.0 6.5 7.6
90 74 90
Ba
0.32 0.75 0.35
Ba
0.68 0.25 0.64
Sb
0.07 0.75 0.86
Sb
0.93 0.25 0.14
O
0.16 0.53 0.69
O
0.84 0.47 0.32
O
0.16 0.97 0.69
O
0.84 0.03 0.32
O
0.52 0.75 0.95 | mb-mp-gap-000932 | Ba
Ba 1 4.4
Sb 1 3.7 2 61
Sb 2 3.7 1 61 3 180
O 3 1.9 2 32 1 48
O 4 2.0 1 33 2 -45
O 3 1.9 1 49 5 -180
O 4 2.0 2 48 6 180
O 3 2.1 7 102 5 104 | Ba Ba Sb Sb O O O O O | data_Ba2Sb2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02
_cell_length_b 6.52
_cell_length_c 7.63
_cell_angle_alpha 90.0
_cell_angle_beta 74.72
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Sb2O5
_chemical_formula_sum 'Ba2 Sb2 O5'
_cell_volume 192.88
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.32 0.75 0.35 1.0
Ba Ba1 1 0.68 0.25 0.64 1.0
Sb Sb2 1 0.07 0.75 0.86 1.0
Sb Sb3 1 0.93 0.25 0.14 1.0
O O4 1 0.16 0.53 0.69 1.0
O O5 1 0.84 0.47 0.32 1.0
O O6 1 0.16 0.97 0.69 1.0
O O7 1 0.84 0.03 0.32 1.0
O O8 1 0.52 0.75 0.95 1.0
| Ba Ba Sb Sb O O O O O 0 5 - o o 0 5 o o o 0 4 o o o 0 7 - + o 0 7 o + o 0 6 o o o 0 8 o o - 1 6 o - o 1 6 + - o 1 4 o o o 1 4 + o o 1 7 o o o 1 5 o o o 2 8 - o o 2 8 o o o 2 4 o o o 2 6 o o o 3 7 o o o 3 5 o o o | data_Ba2Sb2O5
_symmetry_space_group_name_H-M Amm2
_cell_length_a 6.52
_cell_length_b 4.02
_cell_length_c 14.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural Ba2Sb2O5
_chemical_formula_sum 'Ba4 Sb4 O10'
_cell_volume 385.75
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 2 0.0 0.0 0.68 1.0
Ba Ba1 2 0.5 0.0 0.32 1.0
Sb Sb2 2 0.0 0.0 0.93 1.0
Sb Sb3 2 0.5 0.0 0.07 1.0
O O4 4 0.22 0.0 0.84 1.0
O O5 4 0.28 0.0 0.16 1.0
O O6 2 0.5 0.0 0.52 1.0
| Amm2
Ba (1a) [O][Ba][O].[O].[O].[O].[O]
Sb (1a) [O][Sb][O]
Ba (1b) [O][Ba][O].[O].[O].[O].[O].[O]
Sb (1b) [O][Sb]([O])[O].[O]
O (1b) [Sb]O[Sb].[Ba]
O (2c) [Sb]O[Ba].[Ba]
O (2c) [Sb]O[Ba].[Ba] | Ba2O5Sb2 |
Ca Ca Ge O O O O 3.79 3.79 6.47 107 107 90 | 3.8 3.8 6.5
107 107 89
Ca
0.65 0.65 0.29
Ca
0.35 0.35 0.71
Ge
0.00 0.00 0.00
O
0.84 0.84 0.68
O
0.16 0.16 0.32
O
0.50 0.00 0.00
O
0.00 0.50 0.00 | mb-mp-gap-000945 | Ca
Ca 1 3.6
Ge 1 3.2 2 75
O 1 2.3 2 47 3 180
O 3 1.9 2 0 1 -124
O 3 1.9 1 53 5 -118
O 3 1.9 1 53 6 -123 | Ca Ca Ge O O O O | data_Ca2GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79
_cell_length_b 3.79
_cell_length_c 6.47
_cell_angle_alpha 107.03
_cell_angle_beta 107.03
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2GeO4
_chemical_formula_sum 'Ca2 Ge1 O4'
_cell_volume 84.68
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca4 1 0.65 0.65 0.29 1.0
Ca Ca5 1 0.35 0.35 0.71 1.0
Ge Ge6 1 0.0 0.0 0.0 1.0
O O0 1 0.84 0.84 0.68 1.0
O O1 1 0.16 0.16 0.32 1.0
O O2 1 0.5 0.0 0.0 1.0
O O3 1 0.0 0.5 0.0 1.0
| Ca Ca Ge O O O O 0 5 o o o 0 5 o + o 0 6 o o o 0 6 + o o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 3 o o o 1 4 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 6 o o + 1 6 + o + 1 5 o o + 1 5 o + + 2 3 - - - 2 6 o o o 2 6 o - o 2 5 - o o 2 5 o o o 2 4 o o o | data_Ca2GeO4
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.79
_cell_length_b 3.79
_cell_length_c 11.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Ca2GeO4
_chemical_formula_sum 'Ca4 Ge2 O8'
_cell_volume 169.37
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 4 0.0 0.0 0.35 1.0
Ge Ge1 2 0.0 0.0 0.0 1.0
O O2 4 0.0 0.0 0.16 1.0
O O3 4 0.0 0.5 0.0 1.0
| I4/mmm
Ge (1a) [O][Ge]([O])([O])[O].[O].[O]
O (2c) [Ca][Ge@]12O[Ge@]([Ca]1)([Ca]2)[Ca]
O (2e) [Ca]O[Ge]
Ca (2e) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O] | Ca2GeO4 |
La La La La La La F F F F F F F F F F F F F F F F F F 7.26 7.26 7.17 90 90 120 | 7.3 7.3 7.2
90 90 119
La
0.67 0.67 0.50
La
0.00 0.67 0.00
La
0.67 0.00 0.00
La
0.33 0.00 0.50
La
0.00 0.33 0.50
La
0.33 0.33 0.00
F
0.00 0.00 0.75
F
0.00 0.00 0.25
F
0.33 0.67 0.50
F
0.67 0.33 1.00
F
0.67 0.33 0.50
F
0.33 0.67 0.00
F
0.34 0.00 0.17
F
0.34 0.34 0.67
F
0.00 0.66 0.67
F
1.00 0.34 0.17
F
0.66 0.66 0.17
F
0.34 1.00 0.83
F
0.66 0.66 0.83
F
0.66 1.00 0.67
F
0.00 0.34 0.83
F
1.00 0.66 0.33
F
0.66 0.00 0.33
F
0.34 0.34 0.33 | mb-mp-gap-000953 | La
La 1 6.0
La 1 6.0 2 89
La 1 4.2 3 46 2 91
La 4 4.1 1 61 2 -36
La 2 4.2 3 1 4 -71
F 4 3.0 5 46 1 124
F 4 3.0 5 46 6 -52
F 1 2.4 5 30 2 55
F 1 4.3 4 61 7 72
F 1 2.4 4 30 10 71
F 2 2.4 6 30 9 71
F 4 2.4 8 56 3 0
F 7 2.6 1 7 11 102
F 5 2.7 9 63 14 120
F 3 2.7 11 51 13 160
F 1 2.4 6 32 12 -64
F 15 2.8 9 77 1 54
F 1 2.4 14 61 10 -39
F 18 2.6 9 51 1 23
F 5 2.4 15 61 7 0
F 16 2.6 11 51 1 23
F 3 2.4 13 61 4 0
F 6 2.4 14 1 17 3 | La La La La La La F F F F F F F F F F F F F F F F F F | data_LaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26
_cell_length_b 7.26
_cell_length_c 7.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaF3
_chemical_formula_sum 'La6 F18'
_cell_volume 327.13
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La18 1 0.67 0.67 0.5 1.0
La La19 1 0.0 0.67 0.0 1.0
La La20 1 0.67 0.0 0.0 1.0
La La21 1 0.33 0.0 0.5 1.0
La La22 1 0.0 0.33 0.5 1.0
La La23 1 0.33 0.33 0.0 1.0
F F0 1 0.0 0.0 0.75 1.0
F F1 1 0.0 0.0 0.25 1.0
F F2 1 0.33 0.67 0.5 1.0
F F3 1 0.67 0.33 1.0 1.0
F F4 1 0.67 0.33 0.5 1.0
F F5 1 0.33 0.67 0.0 1.0
F F6 1 0.34 0.0 0.17 1.0
F F7 1 0.34 0.34 0.67 1.0
F F8 1 0.0 0.66 0.67 1.0
F F9 1 1.0 0.34 0.17 1.0
F F10 1 0.66 0.66 0.17 1.0
F F11 1 0.34 1.0 0.83 1.0
F F12 1 0.66 0.66 0.83 1.0
F F13 1 0.66 1.0 0.67 1.0
F F14 1 0.0 0.34 0.83 1.0
F F15 1 1.0 0.66 0.33 1.0
F F16 1 0.66 0.0 0.33 1.0
F F17 1 0.34 0.34 0.33 1.0
| La La La La La La F F F F F F F F F F F F F F F F F F 0 23 o o o 0 16 o o o 0 8 o o o 0 18 o o o 0 13 o o o 0 22 o + o 0 19 o o o 0 21 o o o 0 14 + o o 0 10 o o o 0 7 + + o 0 6 + + o 1 18 - o - 1 9 - o - 1 16 - o o 1 6 o + - 1 7 o + o 1 20 o o - 1 14 o o - 1 11 o o o 1 21 - o o 1 15 - o o 1 17 o o - 1 12 o + o 2 19 o - - 2 17 o - - 2 11 o - o 2 9 o o - 2 22 o o o 2 12 o o o 2 18 o - - 2 16 o - o 2 20 + o - 2 6 + o - 2 7 + o o 2 15 o o o 3 21 - - o 3 14 o - o 3 23 o o o 3 7 o o o 3 13 o o o 3 6 o o o 3 8 o - o 3 19 o - o 3 17 o - o 3 22 o o o 3 12 o o o 3 10 o o o 4 22 - o o 4 19 - - o 4 21 - o o 4 15 - o o 4 20 o o o 4 14 o o o 4 10 - o o 4 7 o o o 4 6 o o o 4 23 o o o 4 8 o o o 4 13 o o o 5 6 o o - 5 7 o o o 5 20 o o - 5 11 o o o 5 15 - o o 5 17 o - - 5 12 o o o 5 18 o o - 5 13 o o - 5 9 o o - 5 23 o o o 5 16 o o o 6 19 - - o 6 18 - - o 6 20 o o o 6 14 o - o 6 17 o - o 6 13 o o o 7 16 - - o 7 15 - o o 7 22 - o o 7 21 - - o 7 12 o o o 7 23 o o o 8 21 - o o 8 14 o o o 8 23 o o o 8 13 o o o 8 22 o + o 8 19 o o o 9 17 o - o 9 12 o o + 9 18 o o o 9 16 o o + 9 20 + o o 9 15 o o + 10 23 o o o 10 13 o o o 10 22 o o o 10 19 o - o 10 21 o o o 10 14 + o o 11 20 o o - 11 15 - o o 11 17 o o - 11 12 o + o 11 18 o o - 11 16 o o o 12 17 o - - 12 21 - - o 12 23 o o o 12 22 o o o 13 20 o o o 13 23 o o o 13 17 o - o 13 18 o o o 14 21 - o o 14 18 - o o 14 20 o o o 14 17 o o o 15 22 o o o 15 21 o o o 15 20 + o - 15 23 + o o 16 23 o o o 16 18 o o - 16 22 o + o 16 21 o o o 17 19 o o o 18 19 o o o 19 22 o + o 19 20 + + o | data_LaF3
_symmetry_space_group_name_H-M P6_3/mcm
_cell_length_a 7.26
_cell_length_b 7.26
_cell_length_c 7.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 193
_chemical_formula_structural LaF3
_chemical_formula_sum 'La6 F18'
_cell_volume 327.13
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z'
14 'y, x, z'
15 '-x, -x+y, -z+1/2'
16 'x, x-y, z+1/2'
17 '-x+y, y, -z'
18 'x-y, -y, z'
19 'y, x, -z+1/2'
20 '-y, -x, z+1/2'
21 'x, x-y, -z'
22 '-x, -x+y, z'
23 'x-y, -y, -z+1/2'
24 '-x+y, y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 6 0.0 0.33 0.25 1.0
F F1 12 0.0 0.34 0.58 1.0
F F2 4 0.33 0.67 0.25 1.0
F F3 2 0.0 0.0 0.0 1.0
| P6_322
F (12i) F[La](F)F.F[La]F.F[La]F.F[La]
F (2b) F[La][La]F.F[La]F.F[La].F[La].F[La]
F (4f) F[La](F)F.F[La]F.F[La]F
La (6g) F[La](F)(F)(F)(F)(F)(F)(F)(F)(F)(F)F | F18La6 |
Nd Cr O O O 3.9 3.9 3.9 90 90 90 | 3.9 3.9 3.9
90 90 90
Nd
0.00 0.00 0.00
Cr
0.50 0.50 0.50
O
0.00 0.50 0.50
O
0.50 0.00 0.50
O
0.50 0.50 0.00 | mb-mp-gap-000956 | Nd
Cr 1 3.4
O 2 2.0 1 55
O 2 2.0 1 55 3 120
O 2 2.0 1 55 3 -120 | Nd Cr O O O | data_NdCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.9
_cell_length_b 3.9
_cell_length_c 3.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCrO3
_chemical_formula_sum 'Nd1 Cr1 O3'
_cell_volume 59.41
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd4 1 0.0 0.0 0.0 1.0
Cr Cr3 1 0.5 0.5 0.5 1.0
O O0 1 0.0 0.5 0.5 1.0
O O1 1 0.5 0.0 0.5 1.0
O O2 1 0.5 0.5 0.0 1.0
| Nd Cr O O O 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + | data_NdCrO3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.9
_cell_length_b 3.9
_cell_length_c 3.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural NdCrO3
_chemical_formula_sum 'Nd1 Cr1 O3'
_cell_volume 59.41
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.0 0.0 0.0 1.0
Cr Cr1 1 0.5 0.5 0.5 1.0
O O2 3 0.0 0.5 0.5 1.0
| Pm-3m
Nd (1a) [O][Nd]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]
Cr (1b) [O][Cr]([O])([O])([O])([O])[O]
O (3c) [Cr]O[Cr] | CrNdO3 |
Si Si Si Si Si Si N N N N N N N N 5.51 5.51 5.51 60 60 60 | 5.5 5.5 5.5
59 59 59
Si
0.50 0.00 0.50
Si
0.00 0.50 0.50
Si
0.50 0.50 0.00
Si
0.50 0.50 0.50
Si
0.12 0.12 0.12
Si
0.88 0.88 0.88
N
0.74 0.74 0.74
N
0.26 0.26 0.73
N
0.26 0.73 0.26
N
0.73 0.26 0.26
N
0.74 0.27 0.74
N
0.27 0.74 0.74
N
0.26 0.26 0.26
N
0.74 0.74 0.27 | mb-mp-gap-000966 | Si
Si 1 2.8
Si 1 2.8 2 60
Si 1 2.8 2 60 3 71
Si 1 3.2 2 65 3 -74
Si 4 5.1 3 145 2 -145
N 6 1.8 4 0 3 -21
N 4 1.9 2 43 1 -52
N 4 1.9 3 43 2 -52
N 4 1.9 3 43 1 52
N 4 1.9 7 52 10 60
N 4 1.9 11 86 7 -43
N 5 1.8 1 29 2 34
N 4 1.9 11 86 12 87 | Si Si Si Si Si Si N N N N N N N N | data_Si3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51
_cell_length_b 5.51
_cell_length_c 5.51
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3N4
_chemical_formula_sum 'Si6 N8'
_cell_volume 118.07
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si8 1 0.5 0.0 0.5 1.0
Si Si9 1 0.0 0.5 0.5 1.0
Si Si10 1 0.5 0.5 0.0 1.0
Si Si11 1 0.5 0.5 0.5 1.0
Si Si12 1 0.12 0.12 0.12 1.0
Si Si13 1 0.88 0.88 0.88 1.0
N N0 1 0.74 0.74 0.74 1.0
N N1 1 0.26 0.26 0.73 1.0
N N2 1 0.26 0.73 0.26 1.0
N N3 1 0.73 0.26 0.26 1.0
N N4 1 0.74 0.27 0.74 1.0
N N5 1 0.27 0.74 0.74 1.0
N N6 1 0.26 0.26 0.26 1.0
N N7 1 0.74 0.74 0.27 1.0
| Si Si Si Si Si Si N N N N N N N N 0 11 o - o 0 12 o o o 0 7 o o o 0 13 o - o 0 6 o - o 0 9 o o o 1 10 - o o 1 13 - o o 1 6 - o o 1 12 o o o 1 7 o o o 1 8 o o o 2 12 o o o 2 11 o o - 2 8 o o o 2 10 o o - 2 9 o o o 2 6 o o - 3 7 o o o 3 8 o o o 3 11 o o o 3 9 o o o 3 10 o o o 3 13 o o o 4 9 - o o 4 8 o - o 4 7 o o - 4 12 o o o 5 6 o o o 5 13 o o + 5 11 + o o 5 10 o + o | data_Si3N4
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 7.79
_cell_length_b 7.79
_cell_length_c 7.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 227
_chemical_formula_structural Si3N4
_chemical_formula_sum 'Si24 N32'
_cell_volume 472.26
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/4, x+1/4, z+1/4'
3 '-x, -y+1/2, z+1/2'
4 'y+3/4, -x+1/4, z+3/4'
5 'x, -y, -z'
6 '-y+1/4, -x+3/4, -z+3/4'
7 '-x, y+1/2, -z+1/2'
8 'y+3/4, x+3/4, -z+1/4'
9 'z, x, y'
10 'z+1/4, -y+1/4, x+1/4'
11 'z+1/2, -x, -y+1/2'
12 'z+3/4, y+3/4, -x+1/4'
13 '-z, x, -y'
14 '-z+3/4, -y+1/4, -x+3/4'
15 '-z+1/2, -x, y+1/2'
16 '-z+1/4, y+3/4, x+3/4'
17 'y, z, x'
18 'x+1/4, z+1/4, -y+1/4'
19 '-y+1/2, z+1/2, -x'
20 '-x+1/4, z+3/4, y+3/4'
21 '-y, -z, x'
22 '-x+3/4, -z+3/4, -y+1/4'
23 'y+1/2, -z+1/2, -x'
24 'x+3/4, -z+1/4, y+3/4'
25 '-x+1/4, -y+1/4, -z+1/4'
26 'y, -x, -z'
27 'x+1/4, y+3/4, -z+3/4'
28 '-y+1/2, x, -z+1/2'
29 '-x+1/4, y+1/4, z+1/4'
30 'y, x+1/2, z+1/2'
31 'x+1/4, -y+3/4, z+3/4'
32 '-y+1/2, -x+1/2, z'
33 '-z+1/4, -x+1/4, -y+1/4'
34 '-z, y, -x'
35 '-z+3/4, x+1/4, y+3/4'
36 '-z+1/2, -y+1/2, x'
37 'z+1/4, -x+1/4, y+1/4'
38 'z+1/2, y, x+1/2'
39 'z+3/4, x+1/4, -y+3/4'
40 'z, -y+1/2, -x+1/2'
41 '-y+1/4, -z+1/4, -x+1/4'
42 '-x, -z, y'
43 'y+3/4, -z+3/4, x+1/4'
44 'x, -z+1/2, -y+1/2'
45 'y+1/4, z+1/4, -x+1/4'
46 'x+1/2, z+1/2, y'
47 '-y+3/4, z+3/4, x+1/4'
48 '-x+1/2, z, -y+1/2'
49 'x+1/2, y+1/2, z'
50 '-y+3/4, x+3/4, z+1/4'
51 '-x+1/2, -y, z+1/2'
52 'y+1/4, -x+3/4, z+3/4'
53 'x+1/2, -y+1/2, -z'
54 '-y+3/4, -x+1/4, -z+3/4'
55 '-x+1/2, y, -z+1/2'
56 'y+1/4, x+1/4, -z+1/4'
57 'z+1/2, x+1/2, y'
58 'z+3/4, -y+3/4, x+1/4'
59 'z, -x+1/2, -y+1/2'
60 'z+1/4, y+1/4, -x+1/4'
61 '-z+1/2, x+1/2, -y'
62 '-z+1/4, -y+3/4, -x+3/4'
63 '-z, -x+1/2, y+1/2'
64 '-z+3/4, y+1/4, x+3/4'
65 'y+1/2, z+1/2, x'
66 'x+3/4, z+3/4, -y+1/4'
67 '-y, z, -x'
68 '-x+3/4, z+1/4, y+3/4'
69 '-y+1/2, -z+1/2, x'
70 '-x+1/4, -z+1/4, -y+1/4'
71 'y, -z, -x'
72 'x+1/4, -z+3/4, y+3/4'
73 '-x+3/4, -y+3/4, -z+1/4'
74 'y+1/2, -x+1/2, -z'
75 'x+3/4, y+1/4, -z+3/4'
76 '-y, x+1/2, -z+1/2'
77 '-x+3/4, y+3/4, z+1/4'
78 'y+1/2, x, z+1/2'
79 'x+3/4, -y+1/4, z+3/4'
80 '-y, -x, z'
81 '-z+3/4, -x+3/4, -y+1/4'
82 '-z+1/2, y+1/2, -x'
83 '-z+1/4, x+3/4, y+3/4'
84 '-z, -y, x'
85 'z+3/4, -x+3/4, y+1/4'
86 'z, y+1/2, x+1/2'
87 'z+1/4, x+3/4, -y+3/4'
88 'z+1/2, -y, -x+1/2'
89 '-y+3/4, -z+3/4, -x+1/4'
90 '-x+1/2, -z+1/2, y'
91 'y+1/4, -z+1/4, x+1/4'
92 'x+1/2, -z, -y+1/2'
93 'y+3/4, z+3/4, -x+1/4'
94 'x, z, y'
95 '-y+1/4, z+1/4, x+1/4'
96 '-x, z+1/2, -y+1/2'
97 'x+1/2, y, z+1/2'
98 '-y+3/4, x+1/4, z+3/4'
99 '-x+1/2, -y+1/2, z'
100 'y+1/4, -x+1/4, z+1/4'
101 'x+1/2, -y, -z+1/2'
102 '-y+3/4, -x+3/4, -z+1/4'
103 '-x+1/2, y+1/2, -z'
104 'y+1/4, x+3/4, -z+3/4'
105 'z+1/2, x, y+1/2'
106 'z+3/4, -y+1/4, x+3/4'
107 'z, -x, -y'
108 'z+1/4, y+3/4, -x+3/4'
109 '-z+1/2, x, -y+1/2'
110 '-z+1/4, -y+1/4, -x+1/4'
111 '-z, -x, y'
112 '-z+3/4, y+3/4, x+1/4'
113 'y+1/2, z, x+1/2'
114 'x+3/4, z+1/4, -y+3/4'
115 '-y, z+1/2, -x+1/2'
116 '-x+3/4, z+3/4, y+1/4'
117 '-y+1/2, -z, x+1/2'
118 '-x+1/4, -z+3/4, -y+3/4'
119 'y, -z+1/2, -x+1/2'
120 'x+1/4, -z+1/4, y+1/4'
121 '-x+3/4, -y+1/4, -z+3/4'
122 'y+1/2, -x, -z+1/2'
123 'x+3/4, y+3/4, -z+1/4'
124 '-y, x, -z'
125 '-x+3/4, y+1/4, z+3/4'
126 'y+1/2, x+1/2, z'
127 'x+3/4, -y+3/4, z+1/4'
128 '-y, -x+1/2, z+1/2'
129 '-z+3/4, -x+1/4, -y+3/4'
130 '-z+1/2, y, -x+1/2'
131 '-z+1/4, x+1/4, y+1/4'
132 '-z, -y+1/2, x+1/2'
133 'z+3/4, -x+1/4, y+3/4'
134 'z, y, x'
135 'z+1/4, x+1/4, -y+1/4'
136 'z+1/2, -y+1/2, -x'
137 '-y+3/4, -z+1/4, -x+3/4'
138 '-x+1/2, -z, y+1/2'
139 'y+1/4, -z+3/4, x+3/4'
140 'x+1/2, -z+1/2, -y'
141 'y+3/4, z+1/4, -x+3/4'
142 'x, z+1/2, y+1/2'
143 '-y+1/4, z+3/4, x+3/4'
144 '-x, z, -y'
145 'x, y+1/2, z+1/2'
146 '-y+1/4, x+3/4, z+3/4'
147 '-x, -y, z'
148 'y+3/4, -x+3/4, z+1/4'
149 'x, -y+1/2, -z+1/2'
150 '-y+1/4, -x+1/4, -z+1/4'
151 '-x, y, -z'
152 'y+3/4, x+1/4, -z+3/4'
153 'z, x+1/2, y+1/2'
154 'z+1/4, -y+3/4, x+3/4'
155 'z+1/2, -x+1/2, -y'
156 'z+3/4, y+1/4, -x+3/4'
157 '-z, x+1/2, -y+1/2'
158 '-z+3/4, -y+3/4, -x+1/4'
159 '-z+1/2, -x+1/2, y'
160 '-z+1/4, y+1/4, x+1/4'
161 'y, z+1/2, x+1/2'
162 'x+1/4, z+3/4, -y+3/4'
163 '-y+1/2, z, -x+1/2'
164 '-x+1/4, z+1/4, y+1/4'
165 '-y, -z+1/2, x+1/2'
166 '-x+3/4, -z+1/4, -y+3/4'
167 'y+1/2, -z, -x+1/2'
168 'x+3/4, -z+3/4, y+1/4'
169 '-x+1/4, -y+3/4, -z+3/4'
170 'y, -x+1/2, -z+1/2'
171 'x+1/4, y+1/4, -z+1/4'
172 '-y+1/2, x+1/2, -z'
173 '-x+1/4, y+3/4, z+3/4'
174 'y, x, z'
175 'x+1/4, -y+1/4, z+1/4'
176 '-y+1/2, -x, z+1/2'
177 '-z+1/4, -x+3/4, -y+3/4'
178 '-z, y+1/2, -x+1/2'
179 '-z+3/4, x+3/4, y+1/4'
180 '-z+1/2, -y, x+1/2'
181 'z+1/4, -x+3/4, y+3/4'
182 'z+1/2, y+1/2, x'
183 'z+3/4, x+3/4, -y+1/4'
184 'z, -y, -x'
185 '-y+1/4, -z+3/4, -x+3/4'
186 '-x, -z+1/2, y+1/2'
187 'y+3/4, -z+1/4, x+3/4'
188 'x, -z, -y'
189 'y+1/4, z+3/4, -x+3/4'
190 'x+1/2, z, y+1/2'
191 '-y+3/4, z+1/4, x+3/4'
192 '-x+1/2, z+1/2, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 16 0.12 0.12 0.12 1.0
Si Si1 8 0.0 0.0 0.5 1.0
N N2 32 0.12 0.12 0.88 1.0
| Fd-3m
Si (2b) [N][Si]([N])([N])[N]
Si (4c) [N][Si]([N])([N])([N])([N])[N]
N (8e) [Si][N]([Si])([Si])[Si] | N8Si6 |
Cs Cs Li Cr C C C C C C N N N N N N 7.69 7.69 7.69 60 60 60 | 7.7 7.7 7.7
60 60 59
Cs
0.75 0.75 0.75
Cs
0.25 0.25 0.25
Li
0.50 0.50 0.50
Cr
0.00 0.00 0.00
C
0.81 0.19 0.81
C
0.19 0.81 0.19
C
0.19 0.81 0.81
C
0.81 0.19 0.19
C
0.81 0.81 0.19
C
0.19 0.19 0.81
N
0.70 0.30 0.70
N
0.30 0.70 0.70
N
0.30 0.70 0.30
N
0.70 0.30 0.30
N
0.70 0.70 0.30
N
0.30 0.30 0.70 | mb-mp-gap-000968 | Cs
Cs 1 9.4
Li 1 4.7 2 0
Cr 2 4.7 3 180 1 0
C 3 3.4 1 55 2 125
C 3 3.4 2 55 5 180
C 3 3.4 1 55 5 120
C 3 3.4 2 55 6 -120
C 3 3.4 1 55 8 -60
C 3 3.4 2 55 5 -60
N 5 1.2 3 0 1 108
N 7 1.2 3 0 11 -45
N 6 1.2 3 0 12 -116
N 8 1.2 3 0 13 -89
N 9 1.2 3 0 13 -138
N 10 1.2 3 0 12 113 | Cs Cs Li Cr C C C C C C N N N N N N | data_Cs2LiCr(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69
_cell_length_b 7.69
_cell_length_c 7.69
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiCr(CN)6
_chemical_formula_sum 'Cs2 Li1 Cr1 C6 N6'
_cell_volume 321.53
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs14 1 0.75 0.75 0.75 1.0
Cs Cs15 1 0.25 0.25 0.25 1.0
Li Li0 1 0.5 0.5 0.5 1.0
Cr Cr13 1 0.0 0.0 0.0 1.0
C C1 1 0.81 0.19 0.81 1.0
C C2 1 0.19 0.81 0.19 1.0
C C3 1 0.19 0.81 0.81 1.0
C C4 1 0.81 0.19 0.19 1.0
C C5 1 0.81 0.81 0.19 1.0
C C6 1 0.19 0.19 0.81 1.0
N N7 1 0.7 0.3 0.7 1.0
N N8 1 0.3 0.7 0.7 1.0
N N9 1 0.3 0.7 0.3 1.0
N N10 1 0.7 0.3 0.3 1.0
N N11 1 0.7 0.7 0.3 1.0
N N12 1 0.3 0.3 0.7 1.0
| Cs Cs Li Cr C C C C C C N N N N N N 0 14 o o o 0 14 o o + 0 11 o o o 0 11 + o o 0 10 o o o 0 10 o + o 0 4 o o o 0 4 o + o 0 13 o o + 0 13 o + o 0 12 o o + 0 12 + o o 0 7 o o + 0 7 o + o 0 6 o o o 0 6 + o o 0 15 o + o 0 15 + o o 0 9 o + o 0 9 + o o 0 5 o o + 0 5 + o o 0 8 o o o 0 8 o o + 1 9 o o - 1 9 o o o 1 12 o - o 1 12 o o o 1 5 o - o 1 5 o o o 1 7 - o o 1 7 o o o 1 11 o - o 1 11 o o - 1 6 o - o 1 6 o o - 1 4 - o o 1 4 o o - 1 13 - o o 1 13 o o o 1 14 - o o 1 14 o - o 1 10 - o o 1 10 o o - 1 8 - o o 1 8 o - o 1 15 o o - 1 15 o o o 2 15 o o o 2 12 o o o 2 11 o o o 2 13 o o o 2 10 o o o 2 14 o o o 3 8 - - o 3 4 - o - 3 7 - o o 3 6 o - - 3 5 o - o 3 9 o o - 4 10 o o o 5 12 o o o 6 11 o o o 7 13 o o o 8 14 o o o 9 15 o o o | data_Cs2LiCr(CN)6
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 10.87
_cell_length_b 10.87
_cell_length_c 10.87
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural Cs2LiCr(CN)6
_chemical_formula_sum 'Cs8 Li4 Cr4 C24 N24'
_cell_volume 1286.13
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 8 0.25 0.25 0.25 1.0
Li Li1 4 0.0 0.0 0.5 1.0
Cr Cr2 4 0.0 0.0 0.0 1.0
C C3 24 0.0 0.0 0.19 1.0
N N4 24 0.0 0.0 0.3 1.0
| Fm-3m
Cr (1a) [C][Cr]([C])([C])([C])([C])[C]
Li (1b) [Li][N].[N].[N].[N].[N].[N]
C (6e) [C]#N
N (6e) [C]#N
Cs (2c) | C6CrCs2LiN6 |
Zn O 3.07 3.07 3.07 60 60 60 | 3.1 3.1 3.1
59 59 59
Zn
0.00 0.00 0.00
O
0.50 0.50 0.50 | mb-mp-gap-000973 | Zn
O 1 3.8 | Zn O | data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07
_cell_length_b 3.07
_cell_length_c 3.07
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn1 O1'
_cell_volume 20.42
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn1 1 0.0 0.0 0.0 1.0
O O0 1 0.5 0.5 0.5 1.0
| Zn O 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - | data_ZnO
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.34
_cell_length_b 4.34
_cell_length_c 4.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn4 O4'
_cell_volume 81.68
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 4 0.0 0.0 0.0 1.0
O O1 4 0.0 0.0 0.5 1.0
| Fm-3m
Zn (1a) [O][Zn]([O])([O])([O])([O])[O]
O (1b) [Zn]O[Zn].[Zn].[Zn].[Zn].[Zn] | OZn |
Te Te Te Te Te Te Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 8.94 8.94 8.94 60 60 60 | 8.9 8.9 8.9
59 59 60
Te
0.00 0.00 0.00
Te
0.25 0.25 0.25
Te
0.62 0.62 0.62
Te
0.62 0.62 0.12
Te
0.12 0.62 0.62
Te
0.62 0.12 0.62
Pd
0.37 0.37 0.37
Pd
0.37 0.37 0.90
Pd
0.90 0.37 0.37
Pd
0.37 0.90 0.37
Pd
0.88 0.88 0.88
Pd
0.88 0.88 0.35
Pd
0.35 0.88 0.88
Pd
0.88 0.35 0.88
Pd
0.74 0.26 0.26
Pd
0.26 0.26 0.74
Pd
0.74 0.74 0.26
Pd
0.26 0.74 0.74
Pd
0.26 0.74 0.26
Pd
0.74 0.26 0.74
Pd
0.51 0.99 0.99
Pd
0.99 0.99 0.51
Pd
0.51 0.51 0.99
Pd
0.99 0.51 0.51
Pd
0.99 0.51 0.99
Pd
0.51 0.99 0.51 | mb-mp-gap-000981 | Te
Te 1 5.5
Te 2 8.2 1 180
Te 3 4.5 2 35 1 37
Te 4 4.5 3 60 2 35
Te 3 4.5 4 60 5 71
Pd 2 2.5 4 29 5 -34
Pd 6 3.3 5 47 3 57
Pd 6 3.3 4 47 3 -57
Pd 5 3.3 4 47 3 57
Pd 3 5.7 8 122 9 -133
Pd 3 3.3 10 86 9 86
Pd 3 3.3 10 86 8 -86
Pd 3 3.3 9 86 8 86
Pd 6 2.7 4 33 9 -87
Pd 5 2.7 6 33 8 -87
Pd 3 2.7 4 33 12 0
Pd 5 2.7 3 33 13 0
Pd 5 2.7 4 33 10 87
Pd 6 2.7 3 33 14 0
Pd 13 2.8 11 30 3 180
Pd 12 2.8 11 30 21 128
Pd 3 2.7 8 54 14 -47
Pd 3 2.7 9 54 14 47
Pd 14 2.8 11 30 22 128
Pd 3 2.7 10 54 13 -47 | Te Te Te Te Te Te Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd | data_Te3Pd10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94
_cell_length_b 8.94
_cell_length_c 8.94
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3Pd10
_chemical_formula_sum 'Te6 Pd20'
_cell_volume 505.98
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te20 1 0.0 0.0 0.0 1.0
Te Te21 1 0.25 0.25 0.25 1.0
Te Te22 1 0.62 0.62 0.62 1.0
Te Te23 1 0.62 0.62 0.12 1.0
Te Te24 1 0.12 0.62 0.62 1.0
Te Te25 1 0.62 0.12 0.62 1.0
Pd Pd0 1 0.37 0.37 0.37 1.0
Pd Pd1 1 0.37 0.37 0.9 1.0
Pd Pd2 1 0.9 0.37 0.37 1.0
Pd Pd3 1 0.37 0.9 0.37 1.0
Pd Pd4 1 0.88 0.88 0.88 1.0
Pd Pd5 1 0.88 0.88 0.35 1.0
Pd Pd6 1 0.35 0.88 0.88 1.0
Pd Pd7 1 0.88 0.35 0.88 1.0
Pd Pd8 1 0.74 0.26 0.26 1.0
Pd Pd9 1 0.26 0.26 0.74 1.0
Pd Pd10 1 0.74 0.74 0.26 1.0
Pd Pd11 1 0.26 0.74 0.74 1.0
Pd Pd12 1 0.26 0.74 0.26 1.0
Pd Pd13 1 0.74 0.26 0.74 1.0
Pd Pd14 1 0.51 0.99 0.99 1.0
Pd Pd15 1 0.99 0.99 0.51 1.0
Pd Pd16 1 0.51 0.51 0.99 1.0
Pd Pd17 1 0.99 0.51 0.51 1.0
Pd Pd18 1 0.99 0.51 0.99 1.0
Pd Pd19 1 0.51 0.99 0.51 1.0
| Te Te Te Te Te Te Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 10 - - - 0 11 - - o 0 12 o - - 0 13 - o - 0 14 - o o 0 15 o o - 0 16 - - o 0 17 o - - 0 18 o - o 0 19 - o - 1 9 o - o 1 8 - o o 1 7 o o - 1 6 o o o 1 20 o - - 1 21 - - o 1 22 o o - 1 23 - o o 1 24 - o - 1 25 o - o 2 19 o o o 2 22 o o o 2 17 o o o 2 23 o o o 2 16 o o o 2 25 o o o 3 22 o o - 3 14 o o o 3 18 o o o 3 24 o o - 3 20 o o - 3 16 o o o 4 23 - o o 4 24 - o o 4 21 - o o 4 15 o o o 4 18 o o o 4 17 o o o 5 25 o - o 5 20 o - o 5 15 o o o 5 21 o - o 5 14 o o o 5 19 o o o 6 15 o o o 6 23 - o o 6 14 o o o 6 25 o - o 6 22 o o - 6 18 o o o 7 15 o o o 7 24 - o o 7 19 o o o 7 20 o - o 7 17 o o o 7 22 o o o 8 14 o o o 8 19 o o o 8 21 o - o 8 16 o o o 8 24 o o - 8 23 o o o 9 18 o o o 9 17 o o o 9 21 - o o 9 16 o o o 9 20 o o - 9 25 o o o 10 24 o o o 10 16 o o + 10 19 o + o 10 20 o o o 10 17 + o o 10 21 o o o 11 16 o o o 11 23 o o o 11 14 o + o 11 25 o o o 11 18 + o o 11 21 o o o 12 17 o o o 12 18 o o + 12 22 o o o 12 15 o + o 12 25 o o o 12 20 o o o 13 19 o o o 13 14 o o + 13 22 o o o 13 15 + o o 13 23 o o o 13 24 o o o 14 25 o - o 14 22 o o - 14 21 o - o 14 24 o o - 15 23 - o o 15 24 - o o 15 25 o - o 15 20 o - o 16 20 o o - 16 25 o o o 16 24 o o - 16 23 o o o 17 24 - o o 17 21 - o o 17 22 o o o 17 25 o o o 18 23 - o o 18 21 - o o 18 22 o o - 18 20 o o - 19 20 o - o 19 22 o o o 19 21 o - o 19 23 o o o | data_Te3Pd10
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 12.65
_cell_length_b 12.65
_cell_length_c 12.65
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 227
_chemical_formula_structural Te3Pd10
_chemical_formula_sum 'Te24 Pd80'
_cell_volume 2023.93
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/4, x+1/4, z+1/4'
3 '-x, -y+1/2, z+1/2'
4 'y+3/4, -x+1/4, z+3/4'
5 'x, -y, -z'
6 '-y+1/4, -x+3/4, -z+3/4'
7 '-x, y+1/2, -z+1/2'
8 'y+3/4, x+3/4, -z+1/4'
9 'z, x, y'
10 'z+1/4, -y+1/4, x+1/4'
11 'z+1/2, -x, -y+1/2'
12 'z+3/4, y+3/4, -x+1/4'
13 '-z, x, -y'
14 '-z+3/4, -y+1/4, -x+3/4'
15 '-z+1/2, -x, y+1/2'
16 '-z+1/4, y+3/4, x+3/4'
17 'y, z, x'
18 'x+1/4, z+1/4, -y+1/4'
19 '-y+1/2, z+1/2, -x'
20 '-x+1/4, z+3/4, y+3/4'
21 '-y, -z, x'
22 '-x+3/4, -z+3/4, -y+1/4'
23 'y+1/2, -z+1/2, -x'
24 'x+3/4, -z+1/4, y+3/4'
25 '-x+1/4, -y+1/4, -z+1/4'
26 'y, -x, -z'
27 'x+1/4, y+3/4, -z+3/4'
28 '-y+1/2, x, -z+1/2'
29 '-x+1/4, y+1/4, z+1/4'
30 'y, x+1/2, z+1/2'
31 'x+1/4, -y+3/4, z+3/4'
32 '-y+1/2, -x+1/2, z'
33 '-z+1/4, -x+1/4, -y+1/4'
34 '-z, y, -x'
35 '-z+3/4, x+1/4, y+3/4'
36 '-z+1/2, -y+1/2, x'
37 'z+1/4, -x+1/4, y+1/4'
38 'z+1/2, y, x+1/2'
39 'z+3/4, x+1/4, -y+3/4'
40 'z, -y+1/2, -x+1/2'
41 '-y+1/4, -z+1/4, -x+1/4'
42 '-x, -z, y'
43 'y+3/4, -z+3/4, x+1/4'
44 'x, -z+1/2, -y+1/2'
45 'y+1/4, z+1/4, -x+1/4'
46 'x+1/2, z+1/2, y'
47 '-y+3/4, z+3/4, x+1/4'
48 '-x+1/2, z, -y+1/2'
49 'x+1/2, y+1/2, z'
50 '-y+3/4, x+3/4, z+1/4'
51 '-x+1/2, -y, z+1/2'
52 'y+1/4, -x+3/4, z+3/4'
53 'x+1/2, -y+1/2, -z'
54 '-y+3/4, -x+1/4, -z+3/4'
55 '-x+1/2, y, -z+1/2'
56 'y+1/4, x+1/4, -z+1/4'
57 'z+1/2, x+1/2, y'
58 'z+3/4, -y+3/4, x+1/4'
59 'z, -x+1/2, -y+1/2'
60 'z+1/4, y+1/4, -x+1/4'
61 '-z+1/2, x+1/2, -y'
62 '-z+1/4, -y+3/4, -x+3/4'
63 '-z, -x+1/2, y+1/2'
64 '-z+3/4, y+1/4, x+3/4'
65 'y+1/2, z+1/2, x'
66 'x+3/4, z+3/4, -y+1/4'
67 '-y, z, -x'
68 '-x+3/4, z+1/4, y+3/4'
69 '-y+1/2, -z+1/2, x'
70 '-x+1/4, -z+1/4, -y+1/4'
71 'y, -z, -x'
72 'x+1/4, -z+3/4, y+3/4'
73 '-x+3/4, -y+3/4, -z+1/4'
74 'y+1/2, -x+1/2, -z'
75 'x+3/4, y+1/4, -z+3/4'
76 '-y, x+1/2, -z+1/2'
77 '-x+3/4, y+3/4, z+1/4'
78 'y+1/2, x, z+1/2'
79 'x+3/4, -y+1/4, z+3/4'
80 '-y, -x, z'
81 '-z+3/4, -x+3/4, -y+1/4'
82 '-z+1/2, y+1/2, -x'
83 '-z+1/4, x+3/4, y+3/4'
84 '-z, -y, x'
85 'z+3/4, -x+3/4, y+1/4'
86 'z, y+1/2, x+1/2'
87 'z+1/4, x+3/4, -y+3/4'
88 'z+1/2, -y, -x+1/2'
89 '-y+3/4, -z+3/4, -x+1/4'
90 '-x+1/2, -z+1/2, y'
91 'y+1/4, -z+1/4, x+1/4'
92 'x+1/2, -z, -y+1/2'
93 'y+3/4, z+3/4, -x+1/4'
94 'x, z, y'
95 '-y+1/4, z+1/4, x+1/4'
96 '-x, z+1/2, -y+1/2'
97 'x+1/2, y, z+1/2'
98 '-y+3/4, x+1/4, z+3/4'
99 '-x+1/2, -y+1/2, z'
100 'y+1/4, -x+1/4, z+1/4'
101 'x+1/2, -y, -z+1/2'
102 '-y+3/4, -x+3/4, -z+1/4'
103 '-x+1/2, y+1/2, -z'
104 'y+1/4, x+3/4, -z+3/4'
105 'z+1/2, x, y+1/2'
106 'z+3/4, -y+1/4, x+3/4'
107 'z, -x, -y'
108 'z+1/4, y+3/4, -x+3/4'
109 '-z+1/2, x, -y+1/2'
110 '-z+1/4, -y+1/4, -x+1/4'
111 '-z, -x, y'
112 '-z+3/4, y+3/4, x+1/4'
113 'y+1/2, z, x+1/2'
114 'x+3/4, z+1/4, -y+3/4'
115 '-y, z+1/2, -x+1/2'
116 '-x+3/4, z+3/4, y+1/4'
117 '-y+1/2, -z, x+1/2'
118 '-x+1/4, -z+3/4, -y+3/4'
119 'y, -z+1/2, -x+1/2'
120 'x+1/4, -z+1/4, y+1/4'
121 '-x+3/4, -y+1/4, -z+3/4'
122 'y+1/2, -x, -z+1/2'
123 'x+3/4, y+3/4, -z+1/4'
124 '-y, x, -z'
125 '-x+3/4, y+1/4, z+3/4'
126 'y+1/2, x+1/2, z'
127 'x+3/4, -y+3/4, z+1/4'
128 '-y, -x+1/2, z+1/2'
129 '-z+3/4, -x+1/4, -y+3/4'
130 '-z+1/2, y, -x+1/2'
131 '-z+1/4, x+1/4, y+1/4'
132 '-z, -y+1/2, x+1/2'
133 'z+3/4, -x+1/4, y+3/4'
134 'z, y, x'
135 'z+1/4, x+1/4, -y+1/4'
136 'z+1/2, -y+1/2, -x'
137 '-y+3/4, -z+1/4, -x+3/4'
138 '-x+1/2, -z, y+1/2'
139 'y+1/4, -z+3/4, x+3/4'
140 'x+1/2, -z+1/2, -y'
141 'y+3/4, z+1/4, -x+3/4'
142 'x, z+1/2, y+1/2'
143 '-y+1/4, z+3/4, x+3/4'
144 '-x, z, -y'
145 'x, y+1/2, z+1/2'
146 '-y+1/4, x+3/4, z+3/4'
147 '-x, -y, z'
148 'y+3/4, -x+3/4, z+1/4'
149 'x, -y+1/2, -z+1/2'
150 '-y+1/4, -x+1/4, -z+1/4'
151 '-x, y, -z'
152 'y+3/4, x+1/4, -z+3/4'
153 'z, x+1/2, y+1/2'
154 'z+1/4, -y+3/4, x+3/4'
155 'z+1/2, -x+1/2, -y'
156 'z+3/4, y+1/4, -x+3/4'
157 '-z, x+1/2, -y+1/2'
158 '-z+3/4, -y+3/4, -x+1/4'
159 '-z+1/2, -x+1/2, y'
160 '-z+1/4, y+1/4, x+1/4'
161 'y, z+1/2, x+1/2'
162 'x+1/4, z+3/4, -y+3/4'
163 '-y+1/2, z, -x+1/2'
164 '-x+1/4, z+1/4, y+1/4'
165 '-y, -z+1/2, x+1/2'
166 '-x+3/4, -z+1/4, -y+3/4'
167 'y+1/2, -z, -x+1/2'
168 'x+3/4, -z+3/4, y+1/4'
169 '-x+1/4, -y+3/4, -z+3/4'
170 'y, -x+1/2, -z+1/2'
171 'x+1/4, y+1/4, -z+1/4'
172 '-y+1/2, x+1/2, -z'
173 '-x+1/4, y+3/4, z+3/4'
174 'y, x, z'
175 'x+1/4, -y+1/4, z+1/4'
176 '-y+1/2, -x, z+1/2'
177 '-z+1/4, -x+3/4, -y+3/4'
178 '-z, y+1/2, -x+1/2'
179 '-z+3/4, x+3/4, y+1/4'
180 '-z+1/2, -y, x+1/2'
181 'z+1/4, -x+3/4, y+3/4'
182 'z+1/2, y+1/2, x'
183 'z+3/4, x+3/4, -y+1/4'
184 'z, -y, -x'
185 '-y+1/4, -z+3/4, -x+3/4'
186 '-x, -z+1/2, y+1/2'
187 'y+3/4, -z+1/4, x+3/4'
188 'x, -z, -y'
189 'y+1/4, z+3/4, -x+3/4'
190 'x+1/2, z, y+1/2'
191 '-y+3/4, z+1/4, x+3/4'
192 '-x+1/2, z+1/2, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 16 0.12 0.12 0.62 1.0
Te Te1 8 0.0 0.0 0.0 1.0
Pd Pd2 48 0.0 0.0 0.26 1.0
Pd Pd3 32 0.12 0.12 0.88 1.0
| Fd-3m
Pd (12f) [Pd]1[Pd]2[Pd][Pd@@]34[Pd]5672[Pd@@]1([Te]3)[Pd]([Te]6)[Pd]7[Pd]4[Te]5
Te (2a) [Pd]1[Pd]2[Pd][Pd@]34[Pd][Pd]1[Pd][Pd@]([Pd]2)([Pd]3)[Te]4
Te (4d) [Te]1[Pd]2345[Pd]6[Pd]785[Pd]3[Pd]354[Pd]2[Pd]245[Pd]591([Pd]2[Pd]689[Pd]75)[Pd]34
Pd (8e) [Te][Pd]1234[Pd]5[Pd]3[Pd][Pd]2[Pd]1[Pd]45 | Pd20Te6 |
Er Er Sn Sn Sn Sn 4.35 4.4 8.43 105 90 90 | 4.4 4.4 8.4
105 90 90
Er
0.25 0.90 0.80
Er
0.75 0.10 0.20
Sn
0.25 0.25 0.50
Sn
0.75 0.75 0.50
Sn
0.75 0.44 0.87
Sn
0.25 0.56 0.13 | mb-mp-gap-000984 | Er
Er 1 5.8
Sn 2 3.3 1 28
Sn 3 3.1 1 62 2 0
Sn 1 3.1 3 71 4 -80
Sn 2 3.1 4 71 3 80 | Er Er Sn Sn Sn Sn | data_ErSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35
_cell_length_b 4.4
_cell_length_c 8.43
_cell_angle_alpha 105.14
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSn2
_chemical_formula_sum 'Er2 Sn4'
_cell_volume 156.0
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er4 1 0.25 0.9 0.8 1.0
Er Er5 1 0.75 0.1 0.2 1.0
Sn Sn0 1 0.25 0.25 0.5 1.0
Sn Sn1 1 0.75 0.75 0.5 1.0
Sn Sn2 1 0.75 0.44 0.87 1.0
Sn Sn3 1 0.25 0.56 0.13 1.0
| Er Er Sn Sn Sn Sn 0 3 - o o 0 3 o o o 0 4 - o o 0 4 - + o 0 4 o o o 0 4 o + o 0 2 o o o 0 2 o + o 0 5 o o + 0 5 o + + 1 5 o - o 1 5 o o o 1 5 + - o 1 5 + o o 1 2 o o o 1 2 + o o 1 4 o - - 1 4 o o - 1 3 o - o 1 3 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 2 5 o - o 2 5 o o o 3 5 o o o 3 5 + o o 3 4 o o o 3 4 o + o 4 5 o o + 4 5 + o + | data_ErSn2
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.4
_cell_length_b 16.27
_cell_length_c 4.35
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural ErSn2
_chemical_formula_sum 'Er4 Sn8'
_cell_volume 312.0
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 4 0.0 0.1 0.75 1.0
Sn Sn1 4 0.0 0.25 0.25 1.0
Sn Sn2 4 0.0 0.44 0.75 1.0
| Cmcm
Sn (2c) [Er]12[Sn@@]34[Sn@@]52[Sn@@]26[Sn@]74[Er]3[Er@@]31[Sn@@]14[Er]867[Sn@]61[Sn@]13[Er]526[Er@]481
Sn (2c) [Sn]1[Er@]23[Sn][Er@@]41[Sn]1[Sn@@]56[Sn]2[Er@]2([Sn]46)[Sn][Er@@]1([Sn]35)[Sn]2
Er (2c) [Sn]1[Sn][Er]23([Sn]1)([Sn][Sn][Sn]2)[Sn]1[Sn][Sn]3[Sn]1 | Er2Sn4 |
Na Na Na Na Pt Pt O O O O O O 6.34 9.84 5.75 28 53 58 | 6.3 9.8 5.7
28 53 58
Na
0.00 1.00 0.01
Na
0.00 0.65 0.03
Na
0.50 0.34 0.99
Na
0.50 0.69 0.97
Pt
0.00 0.34 1.00
Pt
0.50 1.00 0.00
O
0.25 0.03 0.40
O
0.25 0.30 0.60
O
0.75 0.03 0.51
O
0.25 0.67 0.50
O
0.75 0.30 0.49
O
0.75 0.67 0.50 | mb-mp-gap-000992 | Na
Na 1 3.3
Na 1 4.5 2 91
Na 3 3.3 1 91 2 -180
Pt 1 3.1 3 45 2 44
Pt 3 3.1 1 45 4 -44
O 2 3.9 5 99 1 161
O 5 2.1 2 48 7 36
O 8 3.0 7 62 2 -142
O 3 2.2 1 0 6 45
O 3 2.6 9 20 8 -117
O 3 2.2 6 45 4 -54 | Na Na Na Na Pt Pt O O O O O O | data_Na2PtO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34
_cell_length_b 9.84
_cell_length_c 5.75
_cell_angle_alpha 28.87
_cell_angle_beta 53.54
_cell_angle_gamma 58.64
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2PtO3
_chemical_formula_sum 'Na4 Pt2 O6'
_cell_volume 139.28
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.0 1.0 0.01 1.0
Na Na1 1 0.0 0.65 0.03 1.0
Na Na2 1 0.5 0.34 0.99 1.0
Na Na3 1 0.5 0.69 0.97 1.0
Pt Pt10 1 0.0 0.34 1.0 1.0
Pt Pt11 1 0.5 1.0 0.0 1.0
O O4 1 0.25 0.03 0.4 1.0
O O5 1 0.25 0.3 0.6 1.0
O O6 1 0.75 0.03 0.51 1.0
O O7 1 0.25 0.67 0.5 1.0
O O8 1 0.75 0.3 0.49 1.0
O O9 1 0.75 0.67 0.5 1.0
| Na Na Na Na Pt Pt O O O O O O 0 11 - o o 0 10 - + - 0 8 - + o 0 9 o o o 0 6 o + - 0 7 o + - 1 10 - o o 1 8 - + - 1 11 - o o 1 7 o o o 1 9 o o - 1 6 o + - 2 6 o o + 2 7 o o + 2 9 o o o 2 10 o o o 2 8 o o + 2 11 o o o 3 7 o o + 3 9 o o + 3 6 o + o 3 11 o o o 3 10 o o + 3 8 o + o 4 8 - o + 4 10 - o + 4 11 - o o 4 7 o o o 4 6 o o + 4 9 o o o 5 9 o o o 5 7 o + - 5 6 o + o 5 11 o o o 5 8 o + - 5 10 o + - | data_Na2PtO3
_symmetry_space_group_name_H-M C2/c
_cell_length_a 5.75
_cell_length_b 9.51
_cell_length_c 5.47
_cell_angle_alpha 90.0
_cell_angle_beta 111.22
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural Na2PtO3
_chemical_formula_sum 'Na8 Pt4 O12'
_cell_volume 278.57
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 4 0.0 0.09 0.75 1.0
Na Na1 4 0.0 0.24 0.25 1.0
Pt Pt2 4 0.0 0.42 0.75 1.0
O O3 8 0.2 0.43 0.5 1.0
O O4 4 0.25 0.25 0.0 1.0
| C2/c
O (2c) [Na]O[Na].[Na][Pt].[Na].[Pt]
Na (2e) [O][Na].[O].[O].[O].[O].[O]
Na (2e) [O][Na].[O].[O].[O].[O].[O]
Pt (2e) [O][Pt]([O])([O])([O])([O])[O]
O (4f) [Pt]O[Pt].[Na][Na].[Na].[Na] | Na4O6Pt2 |
La B Pd Pd Pd 4.42 4.42 4.42 90 90 90 | 4.4 4.4 4.4
90 90 90
La
0.00 0.00 0.00
B
0.50 0.50 0.50
Pd
0.00 0.50 0.50
Pd
0.50 0.50 0.00
Pd
0.50 0.00 0.50 | mb-mp-gap-000993 | La
B 1 3.8
Pd 2 2.2 1 55
Pd 2 2.2 3 90 1 45
Pd 2 2.2 4 90 1 45 | La B Pd Pd Pd | data_LaBPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42
_cell_length_b 4.42
_cell_length_c 4.42
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBPd3
_chemical_formula_sum 'La1 B1 Pd3'
_cell_volume 86.2
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La4 1 0.0 0.0 0.0 1.0
B B0 1 0.5 0.5 0.5 1.0
Pd Pd1 1 0.0 0.5 0.5 1.0
Pd Pd2 1 0.5 0.5 0.0 1.0
Pd Pd3 1 0.5 0.0 0.5 1.0
| La B Pd Pd Pd 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 - o - 0 4 - o o 0 4 o o - 0 4 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 3 o o o 1 3 o o + | data_LaBPd3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.42
_cell_length_b 4.42
_cell_length_c 4.42
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural LaBPd3
_chemical_formula_sum 'La1 B1 Pd3'
_cell_volume 86.2
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.0 0.0 0.0 1.0
B B1 1 0.5 0.5 0.5 1.0
Pd Pd2 3 0.0 0.5 0.5 1.0
| Pm-3m
La (1a) [Pd]1234[Pd]567[Pd]893[Pd]3%10%11[Pd]%12%132[Pd]2%141[Pd]1%155[Pd]5%166[Pd]68%10[Pd]8%105[Pd]521[Pd]3%128[La]479%11%13%14%15%166%105
B (1b) [Pd][B]1([Pd])[Pd][Pd][Pd][Pd]1
Pd (3c) [B][Pd][B] | BLaPd3 |
Ni Ni P P P P O O O O O O O O O O O O O O 6.61 6.38 6.98 113 90 85 | 6.6 6.4 7.0
113 90 85
Ni
0.64 0.10 0.20
Ni
0.36 0.90 0.80
P
0.39 0.34 0.65
P
0.61 0.66 0.35
P
0.14 0.21 0.25
P
0.86 0.79 0.75
O
0.61 0.41 0.21
O
0.90 0.58 0.81
O
0.10 0.42 0.19
O
0.05 0.90 0.77
O
0.20 0.31 0.49
O
0.35 0.22 0.79
O
0.33 0.06 0.13
O
0.39 0.59 0.79
O
0.80 0.69 0.51
O
0.58 0.24 0.51
O
0.95 0.10 0.23
O
0.67 0.94 0.87
O
0.65 0.78 0.21
O
0.42 0.76 0.49 | mb-mp-gap-000999 | Ni
Ni 1 5.4
P 1 3.3 2 36
P 2 3.3 1 36 3 -180
P 3 3.0 1 63 4 90
P 4 3.0 2 63 3 -90
O 4 1.5 1 22 5 -84
O 6 1.5 3 64 4 -141
O 5 1.5 7 74 4 58
O 2 2.0 3 90 9 55
O 5 1.6 3 19 9 -82
O 3 1.5 11 108 5 -124
O 5 1.5 1 30 11 -149
O 3 1.5 2 22 12 -23
O 6 1.6 4 19 7 62
O 3 1.5 1 27 11 -179
O 1 2.0 7 94 16 -95
O 6 1.5 2 31 15 149
O 4 1.5 7 103 15 115
O 4 1.5 2 27 15 179 | Ni Ni P P P P O O O O O O O O O O O O O O | data_NiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61
_cell_length_b 6.38
_cell_length_c 6.98
_cell_angle_alpha 113.52
_cell_angle_beta 90.57
_cell_angle_gamma 85.94
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiP2O7
_chemical_formula_sum 'Ni2 P4 O14'
_cell_volume 268.94
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.64 0.1 0.2 1.0
Ni Ni1 1 0.36 0.9 0.8 1.0
P P2 1 0.39 0.34 0.65 1.0
P P3 1 0.61 0.66 0.35 1.0
P P4 1 0.14 0.21 0.25 1.0
P P5 1 0.86 0.79 0.75 1.0
O O6 1 0.61 0.41 0.21 1.0
O O7 1 0.9 0.58 0.81 1.0
O O8 1 0.1 0.42 0.19 1.0
O O9 1 0.05 0.9 0.77 1.0
O O10 1 0.2 0.31 0.49 1.0
O O11 1 0.35 0.22 0.79 1.0
O O12 1 0.33 0.06 0.13 1.0
O O13 1 0.39 0.59 0.79 1.0
O O14 1 0.8 0.69 0.51 1.0
O O15 1 0.58 0.24 0.51 1.0
O O16 1 0.95 0.1 0.23 1.0
O O17 1 0.67 0.94 0.87 1.0
O O18 1 0.65 0.78 0.21 1.0
O O19 1 0.42 0.76 0.49 1.0
| Ni Ni P P P P O O O O O O O O O O O O O O 0 12 o o o 0 18 o - o 0 6 o o o 0 15 o o o 0 17 o - - 0 16 o o o 1 9 o o o 1 12 o + + 1 19 o o o 1 13 o o o 1 11 o + o 1 17 o o o 2 10 o o o 2 11 o o o 2 15 o o o 2 13 o o o 3 6 o o o 3 19 o o o 3 18 o o o 3 14 o o o 4 16 - o o 4 8 o o o 4 12 o o o 4 10 o o o 5 14 o o o 5 17 o o o 5 7 o o o 5 9 + o o | data_NiP2O7
_symmetry_space_group_name_H-M P-1
_cell_length_a 6.38
_cell_length_b 6.61
_cell_length_c 6.98
_cell_angle_alpha 89.43
_cell_angle_beta 66.48
_cell_angle_gamma 85.94
_symmetry_Int_Tables_number 2
_chemical_formula_structural NiP2O7
_chemical_formula_sum 'Ni2 P4 O14'
_cell_volume 268.94
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 2 0.1 0.64 0.8 1.0
P P1 2 0.21 0.14 0.75 1.0
P P2 2 0.34 0.39 0.35 1.0
O O3 2 0.06 0.33 0.87 1.0
O O4 2 0.1 0.95 0.77 1.0
O O5 2 0.22 0.35 0.21 1.0
O O6 2 0.24 0.58 0.49 1.0
O O7 2 0.31 0.2 0.51 1.0
O O8 2 0.41 0.61 0.79 1.0
O O9 2 0.42 0.1 0.81 1.0
| P-1
O (2i) O=[P]
P (2i) [O]P(=O)([O])[O]
P (2i) [O]P(=O)([O])[O]
Ni (2i) [O][Ni]([O])([O])([O])([O])[O]
O (2i) [P]O[Ni]
O (2i) [P]O[Ni]
O (2i) [P]O[Ni]
O (2i) [P]O[Ni]
O (2i) [P]O[Ni].[Ni]
O (2i) [P]O[P] | Ni2O14P4 |
Ni Ni Ni Ni Ni Ni P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O 8.67 8.67 8.67 108 108 108 | 8.7 8.7 8.7
108 108 108
Ni
0.05 0.45 0.25
Ni
0.53 0.77 0.94
Ni
0.25 0.05 0.45
Ni
0.77 0.94 0.53
Ni
0.45 0.25 0.05
Ni
0.94 0.53 0.77
P
0.08 0.29 0.89
P
0.39 0.80 0.56
P
0.29 0.89 0.08
P
0.56 0.39 0.80
P
0.80 0.56 0.39
P
0.89 0.08 0.29
O
0.08 0.75 0.99
O
0.33 0.01 0.98
O
0.07 0.39 0.77
O
0.01 0.28 0.35
O
0.28 0.91 0.57
O
0.40 0.73 0.71
O
0.29 0.62 0.37
O
0.37 0.29 0.62
O
0.58 0.92 0.60
O
0.39 0.77 0.07
O
0.60 0.58 0.92
O
0.28 0.35 0.01
O
0.57 0.28 0.91
O
0.35 0.01 0.28
O
0.71 0.40 0.73
O
0.73 0.71 0.40
O
0.75 0.99 0.08
O
0.62 0.37 0.29
O
0.92 0.60 0.58
O
0.98 0.33 0.01
O
0.01 0.98 0.33
O
0.77 0.07 0.39
O
0.91 0.57 0.28
O
0.99 0.08 0.75 | mb-mp-gap-001000 | Ni
Ni 1 5.2
Ni 1 4.9 2 66
Ni 2 5.0 1 65 3 106
Ni 1 4.9 3 60 4 56
Ni 4 5.0 2 60 3 -56
P 2 4.5 3 54 1 99
P 1 3.1 2 35 4 -32
P 8 4.4 4 71 1 -58
P 3 3.1 6 35 2 -32
P 5 3.1 4 35 6 -32
P 11 4.4 6 71 5 -58
O 7 3.9 2 57 8 -78
O 7 3.8 10 64 3 82
O 7 1.6 13 47 2 -66
O 1 1.8 15 37 3 36
O 8 1.6 1 91 2 -112
O 8 1.5 2 18 17 -88
O 8 1.6 1 29 18 120
O 10 1.6 3 29 16 3
O 8 1.5 4 17 17 -52
O 9 1.6 19 64 4 60
O 10 1.5 2 17 20 -167
O 5 1.8 19 40 22 -54
O 10 1.6 23 109 20 -121
O 3 1.8 20 111 5 23
O 10 1.5 6 18 25 -88
O 11 1.5 4 18 21 74
O 22 3.0 9 111 4 -78
O 11 1.6 5 29 28 120
O 11 1.5 6 17 28 81
O 12 3.8 11 64 30 110
O 17 3.0 9 61 8 -162
O 12 1.6 26 34 30 114
O 11 1.6 28 108 31 -120
O 34 3.0 12 111 6 -78 | Ni Ni Ni Ni Ni Ni P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O | data_NiPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67
_cell_length_b 8.67
_cell_length_c 8.67
_cell_angle_alpha 108.4
_cell_angle_beta 108.4
_cell_angle_gamma 108.4
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPO4
_chemical_formula_sum 'Ni6 P6 O24'
_cell_volume 519.79
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.05 0.45 0.25 1.0
Ni Ni1 1 0.53 0.77 0.94 1.0
Ni Ni2 1 0.25 0.05 0.45 1.0
Ni Ni3 1 0.77 0.94 0.53 1.0
Ni Ni4 1 0.45 0.25 0.05 1.0
Ni Ni5 1 0.94 0.53 0.77 1.0
P P30 1 0.08 0.29 0.89 1.0
P P31 1 0.39 0.8 0.56 1.0
P P32 1 0.29 0.89 0.08 1.0
P P33 1 0.56 0.39 0.8 1.0
P P34 1 0.8 0.56 0.39 1.0
P P35 1 0.89 0.08 0.29 1.0
O O6 1 0.08 0.75 0.99 1.0
O O7 1 0.33 0.01 0.98 1.0
O O8 1 0.07 0.39 0.77 1.0
O O9 1 0.01 0.28 0.35 1.0
O O10 1 0.28 0.91 0.57 1.0
O O11 1 0.4 0.73 0.71 1.0
O O12 1 0.29 0.62 0.37 1.0
O O13 1 0.37 0.29 0.62 1.0
O O14 1 0.58 0.92 0.6 1.0
O O15 1 0.39 0.77 0.07 1.0
O O16 1 0.6 0.58 0.92 1.0
O O17 1 0.28 0.35 0.01 1.0
O O18 1 0.57 0.28 0.91 1.0
O O19 1 0.35 0.01 0.28 1.0
O O20 1 0.71 0.4 0.73 1.0
O O21 1 0.73 0.71 0.4 1.0
O O22 1 0.75 0.99 0.08 1.0
O O23 1 0.62 0.37 0.29 1.0
O O24 1 0.92 0.6 0.58 1.0
O O25 1 0.98 0.33 0.01 1.0
O O26 1 0.01 0.98 0.33 1.0
O O27 1 0.77 0.07 0.39 1.0
O O28 1 0.91 0.57 0.28 1.0
O O29 1 0.99 0.08 0.75 1.0
| Ni Ni Ni Ni Ni Ni P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O 0 31 - o o 0 34 - o o 0 15 o o o 0 18 o o o 1 17 o o o 1 21 o o + 1 22 o o o 1 28 o o + 2 32 o - o 2 25 o o o 2 16 o - o 2 19 o o o 3 20 o o o 3 33 o + o 3 27 o o o 3 35 o + o 4 13 o o - 4 23 o o o 4 24 o o - 4 29 o o o 5 26 o o o 5 30 o o o 5 14 + o o 5 12 + o o 6 14 o o o 6 31 - o + 6 35 - o o 6 23 o o + 7 18 o o o 7 16 o o o 7 17 o o o 7 20 o o o 8 12 o o - 8 13 o + - 8 21 o o o 8 25 o + o 9 19 o o o 9 22 o o o 9 24 o o o 9 26 o o o 10 29 o o o 10 27 o o o 10 34 o o o 10 30 o o o 11 28 o - o 11 33 o o o 11 32 + - o 11 15 + o o | data_NiPO4
_symmetry_space_group_name_H-M R3
_cell_length_a 14.06
_cell_length_b 14.06
_cell_length_c 9.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 146
_chemical_formula_structural NiPO4
_chemical_formula_sum 'Ni18 P18 O72'
_cell_volume 1559.37
_cell_formula_units_Z 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 9 0.0 0.8 0.25 1.0
Ni Ni1 9 0.02 0.22 0.75 1.0
P P2 9 0.14 0.47 0.75 1.0
P P3 9 0.14 0.69 0.25 1.0
O O4 9 0.03 0.68 0.25 1.0
O O5 9 0.03 0.35 0.75 1.0
O O6 9 0.05 0.19 0.94 1.0
O O7 9 0.07 0.2 0.21 1.0
O O8 9 0.1 0.88 0.61 1.0
O O9 9 0.19 0.72 0.1 1.0
O O10 9 0.21 0.77 0.77 1.0
O O11 9 0.22 0.77 0.37 1.0
| R3
P (3b) [O]P(=O)([O])[O]
P (3b) [O]P(=O)([O])[O]
Ni (3b) [O][Ni]([O])([O])[O]
Ni (3b) [O][Ni]([O])([O])[O]
O (3b) [P]O[Ni]
O (3b) [P]O[Ni]
O (3b) [P]O[Ni]
O (3b) [P]O[Ni]
O (3b) [P]O[Ni]
O (3b) [P]O[Ni]
O (3b) [P]O[Ni]
O (3b) [P]O[Ni] | Ni6O24P6 |