formula
stringlengths 1
25
| density
float64 0.02
26.6
| spacegroup
stringlengths 2
10
| spacegroup_number
int64 1
230
| cif
stringlengths 632
17.9k
| is_longer_than_allowed
bool 2
classes |
|---|---|---|---|---|---|
MoSeS | 3.875574 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.249
_cell_length_b 3.249
_cell_length_c 19.399
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 119.997
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSeS
_chemical_formula_sum 'Mo2 Se2 S2'
_cell_volume 177.354
_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
Mo Mo0 1 0.556 0.112 0.000 1.0
Mo Mo1 1 0.333 0.666 0.500 1.0
Se Se2 1 0.666 0.333 0.587 1.0
Se Se3 1 0.666 0.333 0.413 1.0
S S4 1 0.223 0.445 0.079 1.0
S S5 1 0.223 0.445 0.921 1.0
[/CIF]
| false |
GaNi2 | 9.061069 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.994
_cell_length_b 3.994
_cell_length_c 4.964
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaNi2
_chemical_formula_sum 'Ga2 Ni4'
_cell_volume 68.580
_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
Ga Ga0 1 0.333 0.667 0.250 1.0
Ga Ga1 1 0.667 0.333 0.750 1.0
Ni Ni2 1 0.000 0.000 0.000 1.0
Ni Ni3 1 0.667 0.333 0.250 1.0
Ni Ni4 1 0.333 0.667 0.750 1.0
Ni Ni5 1 0.000 0.000 0.500 1.0
[/CIF]
| false |
Ag2S | 6.204328 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.554
_cell_length_b 7.021
_cell_length_c 8.300
_cell_angle_alpha 90.000
_cell_angle_beta 88.231
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag8 S4'
_cell_volume 265.288
_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
Ag Ag0 1 0.744 0.540 0.231 1.0
Ag Ag1 1 0.244 0.960 0.731 1.0
Ag Ag2 1 0.256 0.460 0.769 1.0
Ag Ag3 1 0.756 0.040 0.269 1.0
Ag Ag4 1 0.232 0.824 0.071 1.0
Ag Ag5 1 0.732 0.676 0.571 1.0
Ag Ag6 1 0.768 0.176 0.929 1.0
Ag Ag7 1 0.268 0.324 0.429 1.0
S S8 1 0.424 0.784 0.345 1.0
S S9 1 0.924 0.716 0.845 1.0
S S10 1 0.576 0.216 0.655 1.0
S S11 1 0.076 0.284 0.155 1.0
[/CIF]
| false |
Ca2P2O7 | 2.950396 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.495
_cell_length_b 5.324
_cell_length_c 13.735
_cell_angle_alpha 67.044
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2P2O7
_chemical_formula_sum 'Ca8 P8 O28'
_cell_volume 572.048
_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 0.387 0.827 0.410 1.0
Ca Ca1 1 0.887 0.173 0.090 1.0
Ca Ca2 1 0.613 0.173 0.590 1.0
Ca Ca3 1 0.113 0.827 0.910 1.0
Ca Ca4 1 0.187 0.508 0.235 1.0
Ca Ca5 1 0.687 0.492 0.265 1.0
Ca Ca6 1 0.813 0.492 0.765 1.0
Ca Ca7 1 0.313 0.508 0.735 1.0
P P8 1 0.512 0.954 0.819 1.0
P P9 1 0.012 0.046 0.681 1.0
P P10 1 0.488 0.046 0.181 1.0
P P11 1 0.988 0.954 0.319 1.0
P P12 1 0.765 0.759 0.973 1.0
P P13 1 0.265 0.241 0.527 1.0
P P14 1 0.235 0.241 0.027 1.0
P P15 1 0.735 0.759 0.473 1.0
O O16 1 0.344 0.011 0.837 1.0
O O17 1 0.844 0.989 0.663 1.0
O O18 1 0.656 0.989 0.163 1.0
O O19 1 0.156 0.011 0.337 1.0
O O20 1 0.598 0.221 0.763 1.0
O O21 1 0.098 0.779 0.737 1.0
O O22 1 0.402 0.779 0.237 1.0
O O23 1 0.902 0.221 0.263 1.0
O O24 1 0.533 0.770 0.758 1.0
O O25 1 0.033 0.230 0.742 1.0
O O26 1 0.467 0.230 0.242 1.0
O O27 1 0.967 0.770 0.258 1.0
O O28 1 0.760 0.582 0.089 1.0
O O29 1 0.260 0.418 0.411 1.0
O O30 1 0.240 0.418 0.911 1.0
O O31 1 0.740 0.582 0.589 1.0
O O32 1 0.914 0.799 0.434 1.0
O O33 1 0.414 0.201 0.066 1.0
O O34 1 0.086 0.201 0.566 1.0
O O35 1 0.586 0.799 0.934 1.0
O O36 1 0.659 0.036 0.446 1.0
O O37 1 0.159 0.964 0.054 1.0
O O38 1 0.341 0.964 0.554 1.0
O O39 1 0.841 0.036 0.946 1.0
O O40 1 0.646 0.604 0.416 1.0
O O41 1 0.146 0.396 0.084 1.0
O O42 1 0.354 0.396 0.584 1.0
O O43 1 0.854 0.604 0.916 1.0
[/CIF]
| false |
Sb3Pd8 | 10.952573 | R-3c | 167 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.667
_cell_length_b 7.667
_cell_length_c 15.156
_cell_angle_alpha 75.349
_cell_angle_beta 75.349
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3Pd8
_chemical_formula_sum 'Sb12 Pd32'
_cell_volume 737.828
_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 0.801 0.120 0.595 1.0
Sb Sb1 1 0.120 0.483 0.595 1.0
Sb Sb2 1 0.483 0.801 0.595 1.0
Sb Sb3 1 0.301 0.983 0.095 1.0
Sb Sb4 1 0.983 0.620 0.095 1.0
Sb Sb5 1 0.620 0.301 0.095 1.0
Sb Sb6 1 0.394 0.394 0.818 1.0
Sb Sb7 1 0.894 0.894 0.318 1.0
Sb Sb8 1 0.052 0.052 0.845 1.0
Sb Sb9 1 0.552 0.552 0.345 1.0
Sb Sb10 1 0.709 0.709 0.873 1.0
Sb Sb11 1 0.209 0.209 0.373 1.0
Pd Pd12 1 0.168 0.908 0.502 1.0
Pd Pd13 1 0.908 0.423 0.502 1.0
Pd Pd14 1 0.423 0.168 0.502 1.0
Pd Pd15 1 0.668 0.923 0.002 1.0
Pd Pd16 1 0.923 0.408 0.002 1.0
Pd Pd17 1 0.408 0.668 0.002 1.0
Pd Pd18 1 0.490 0.490 0.530 1.0
Pd Pd19 1 0.990 0.990 0.030 1.0
Pd Pd20 1 0.833 0.833 0.501 1.0
Pd Pd21 1 0.333 0.333 0.001 1.0
Pd Pd22 1 0.181 0.696 0.689 1.0
Pd Pd23 1 0.696 0.435 0.689 1.0
Pd Pd24 1 0.435 0.181 0.689 1.0
Pd Pd25 1 0.681 0.935 0.189 1.0
Pd Pd26 1 0.935 0.196 0.189 1.0
Pd Pd27 1 0.196 0.681 0.189 1.0
Pd Pd28 1 0.113 0.113 0.661 1.0
Pd Pd29 1 0.613 0.613 0.161 1.0
Pd Pd30 1 0.770 0.770 0.690 1.0
Pd Pd31 1 0.270 0.270 0.190 1.0
Pd Pd32 1 0.759 0.040 0.793 1.0
Pd Pd33 1 0.040 0.408 0.793 1.0
Pd Pd34 1 0.408 0.759 0.793 1.0
Pd Pd35 1 0.259 0.908 0.293 1.0
Pd Pd36 1 0.908 0.540 0.293 1.0
Pd Pd37 1 0.540 0.259 0.293 1.0
Pd Pd38 1 0.063 0.695 0.898 1.0
Pd Pd39 1 0.695 0.344 0.898 1.0
Pd Pd40 1 0.344 0.063 0.898 1.0
Pd Pd41 1 0.563 0.844 0.398 1.0
Pd Pd42 1 0.844 0.195 0.398 1.0
Pd Pd43 1 0.195 0.563 0.398 1.0
[/CIF]
| false |
CuSiRh2 | 9.899961 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.132
_cell_length_b 4.132
_cell_length_c 4.132
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSiRh2
_chemical_formula_sum 'Cu1 Si1 Rh2'
_cell_volume 49.891
_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
Cu Cu0 1 0.250 0.250 0.250 1.0
Si Si1 1 0.750 0.750 0.750 1.0
Rh Rh2 1 0.000 0.000 0.000 1.0
Rh Rh3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Si7RuN10 | 3.317022 | Pc | 7 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.715
_cell_length_b 6.930
_cell_length_c 9.759
_cell_angle_alpha 90.000
_cell_angle_beta 105.187
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si7RuN10
_chemical_formula_sum 'Si14 Ru2 N20'
_cell_volume 438.271
_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 Si0 1 0.536 0.982 0.818 1.0
Si Si1 1 0.536 0.018 0.318 1.0
Si Si2 1 0.349 0.020 0.018 1.0
Si Si3 1 0.349 0.980 0.518 1.0
Si Si4 1 0.115 0.398 0.076 1.0
Si Si5 1 0.115 0.602 0.576 1.0
Si Si6 1 0.657 0.360 0.986 1.0
Si Si7 1 0.657 0.640 0.486 1.0
Si Si8 1 0.849 0.620 0.812 1.0
Si Si9 1 0.849 0.380 0.312 1.0
Si Si10 1 0.295 0.618 0.881 1.0
Si Si11 1 0.295 0.382 0.381 1.0
Si Si12 1 0.487 0.370 0.684 1.0
Si Si13 1 0.487 0.630 0.184 1.0
Ru Ru14 1 0.997 0.898 0.707 1.0
Ru Ru15 1 0.997 0.102 0.207 1.0
N N16 1 0.741 0.842 0.813 1.0
N N17 1 0.741 0.158 0.313 1.0
N N18 1 0.551 0.133 0.965 1.0
N N19 1 0.551 0.867 0.465 1.0
N N20 1 0.305 0.871 0.859 1.0
N N21 1 0.305 0.129 0.359 1.0
N N22 1 0.159 0.161 0.047 1.0
N N23 1 0.159 0.839 0.547 1.0
N N24 1 0.291 0.504 0.723 1.0
N N25 1 0.291 0.496 0.223 1.0
N N26 1 0.446 0.124 0.667 1.0
N N27 1 0.446 0.876 0.167 1.0
N N28 1 0.882 0.375 0.130 1.0
N N29 1 0.882 0.625 0.630 1.0
N N30 1 0.079 0.565 0.938 1.0
N N31 1 0.079 0.435 0.438 1.0
N N32 1 0.703 0.415 0.823 1.0
N N33 1 0.703 0.585 0.323 1.0
N N34 1 0.500 0.542 0.020 1.0
N N35 1 0.500 0.458 0.520 1.0
[/CIF]
| false |
VPO5 | 2.797492 | P4_2/mbc | 135 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.376
_cell_length_b 9.376
_cell_length_c 8.746
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPO5
_chemical_formula_sum 'V8 P8 O40'
_cell_volume 768.865
_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
V V0 1 0.586 0.250 0.000 1.0
V V1 1 0.914 0.750 0.000 1.0
V V2 1 0.750 0.586 0.500 1.0
V V3 1 0.250 0.914 0.500 1.0
V V4 1 0.414 0.750 0.000 1.0
V V5 1 0.086 0.250 0.000 1.0
V V6 1 0.750 0.086 0.500 1.0
V V7 1 0.250 0.414 0.500 1.0
P P8 1 0.000 0.000 0.750 1.0
P P9 1 0.500 0.000 0.250 1.0
P P10 1 0.000 0.500 0.250 1.0
P P11 1 0.000 0.500 0.750 1.0
P P12 1 0.000 0.000 0.250 1.0
P P13 1 0.500 0.500 0.250 1.0
P P14 1 0.500 0.500 0.750 1.0
P P15 1 0.500 0.000 0.750 1.0
O O16 1 0.252 0.806 0.000 1.0
O O17 1 0.806 0.748 0.500 1.0
O O18 1 0.089 0.102 0.150 1.0
O O19 1 0.589 0.398 0.850 1.0
O O20 1 0.411 0.602 0.150 1.0
O O21 1 0.194 0.252 0.500 1.0
O O22 1 0.898 0.089 0.350 1.0
O O23 1 0.365 0.004 0.350 1.0
O O24 1 0.004 0.635 0.850 1.0
O O25 1 0.102 0.911 0.350 1.0
O O26 1 0.248 0.306 0.000 1.0
O O27 1 0.102 0.911 0.650 1.0
O O28 1 0.635 0.996 0.350 1.0
O O29 1 0.602 0.589 0.350 1.0
O O30 1 0.398 0.411 0.350 1.0
O O31 1 0.306 0.752 0.500 1.0
O O32 1 0.694 0.248 0.500 1.0
O O33 1 0.365 0.004 0.650 1.0
O O34 1 0.496 0.135 0.850 1.0
O O35 1 0.635 0.996 0.650 1.0
O O36 1 0.865 0.496 0.650 1.0
O O37 1 0.398 0.411 0.650 1.0
O O38 1 0.911 0.898 0.850 1.0
O O39 1 0.135 0.504 0.350 1.0
O O40 1 0.865 0.496 0.350 1.0
O O41 1 0.911 0.898 0.150 1.0
O O42 1 0.004 0.635 0.150 1.0
O O43 1 0.089 0.102 0.850 1.0
O O44 1 0.411 0.602 0.850 1.0
O O45 1 0.504 0.865 0.150 1.0
O O46 1 0.752 0.694 0.000 1.0
O O47 1 0.496 0.135 0.150 1.0
O O48 1 0.898 0.089 0.650 1.0
O O49 1 0.602 0.589 0.650 1.0
O O50 1 0.996 0.365 0.850 1.0
O O51 1 0.996 0.365 0.150 1.0
O O52 1 0.504 0.865 0.850 1.0
O O53 1 0.135 0.504 0.650 1.0
O O54 1 0.748 0.194 0.000 1.0
O O55 1 0.589 0.398 0.150 1.0
[/CIF]
| true |
Ce2AgHg | 8.914824 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.373
_cell_length_b 5.373
_cell_length_c 5.373
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2AgHg
_chemical_formula_sum 'Ce2 Ag1 Hg1'
_cell_volume 109.654
_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
Ce Ce0 1 0.750 0.750 0.750 1.0
Ce Ce1 1 0.250 0.250 0.250 1.0
Ag Ag2 1 0.500 0.500 0.500 1.0
Hg Hg3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
Sr2MgCuO3 | 3.881248 | Imm2 | 44 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.745
_cell_length_b 3.748
_cell_length_c 9.846
_cell_angle_alpha 100.971
_cell_angle_beta 100.962
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MgCuO3
_chemical_formula_sum 'Sr2 Mg1 Cu1 O3'
_cell_volume 133.095
_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 0.684 0.306 0.368 1.0
Sr Sr1 1 0.316 0.938 0.632 1.0
Mg Mg2 1 0.500 0.763 0.000 1.0
Cu Cu3 1 0.000 0.276 0.000 1.0
O O4 1 0.000 0.778 0.000 1.0
O O5 1 0.811 0.422 0.622 1.0
O O6 1 0.189 0.801 0.378 1.0
[/CIF]
| false |
NdP5 | 3.84226 | P2_1/m | 11 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.061
_cell_length_b 5.463
_cell_length_c 9.565
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 102.152
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdP5
_chemical_formula_sum 'Nd2 P10'
_cell_volume 258.538
_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
Nd Nd0 1 0.009 0.350 0.250 1.0
Nd Nd1 1 0.991 0.650 0.750 1.0
P P2 1 0.294 0.902 0.250 1.0
P P3 1 0.706 0.098 0.750 1.0
P P4 1 0.614 0.952 0.410 1.0
P P5 1 0.386 0.048 0.910 1.0
P P6 1 0.386 0.048 0.590 1.0
P P7 1 0.614 0.952 0.090 1.0
P P8 1 0.704 0.599 0.470 1.0
P P9 1 0.296 0.401 0.970 1.0
P P10 1 0.296 0.401 0.530 1.0
P P11 1 0.704 0.599 0.030 1.0
[/CIF]
| false |
V2PO5 | 3.7511 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.480
_cell_length_b 5.481
_cell_length_c 7.371
_cell_angle_alpha 68.214
_cell_angle_beta 111.774
_cell_angle_gamma 89.994
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2PO5
_chemical_formula_sum 'V4 P2 O10'
_cell_volume 188.452
_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
V V0 1 0.500 0.000 0.000 1.0
V V1 1 0.500 0.500 0.000 1.0
V V2 1 0.000 0.000 0.500 1.0
V V3 1 0.500 0.000 0.500 1.0
P P4 1 0.873 0.373 0.750 1.0
P P5 1 0.127 0.627 0.250 1.0
O O6 1 0.385 0.885 0.750 1.0
O O7 1 0.615 0.115 0.250 1.0
O O8 1 0.195 0.322 0.382 1.0
O O9 1 0.823 0.695 0.118 1.0
O O10 1 0.294 0.697 0.113 1.0
O O11 1 0.805 0.678 0.618 1.0
O O12 1 0.197 0.794 0.387 1.0
O O13 1 0.706 0.303 0.887 1.0
O O14 1 0.177 0.305 0.882 1.0
O O15 1 0.803 0.206 0.613 1.0
[/CIF]
| false |
LiTiMnO4 | 3.768443 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.956
_cell_length_b 5.956
_cell_length_c 5.959
_cell_angle_alpha 92.988
_cell_angle_beta 119.001
_cell_angle_gamma 117.567
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiMnO4
_chemical_formula_sum 'Li2 Ti2 Mn2 O8'
_cell_volume 153.118
_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
Li Li0 1 0.750 0.875 0.125 1.0
Li Li1 1 0.250 0.125 0.875 1.0
Mn Mn2 1 0.500 0.000 0.500 1.0
Mn Mn3 1 0.000 0.500 0.500 1.0
O O4 1 0.468 0.732 0.263 1.0
O O5 1 0.032 0.295 0.263 1.0
O O6 1 0.968 0.705 0.737 1.0
O O7 1 0.532 0.268 0.737 1.0
O O8 1 0.015 0.734 0.248 1.0
O O9 1 0.484 0.734 0.718 1.0
O O10 1 0.985 0.266 0.752 1.0
O O11 1 0.516 0.266 0.282 1.0
Ti Ti12 1 1.000 0.500 1.000 1.0
Ti Ti13 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
NaIn(GeO3)4 | 5.016187 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.261
_cell_length_b 5.261
_cell_length_c 7.421
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 91.050
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaIn(GeO3)4
_chemical_formula_sum 'Na1 In1 Ge4 O12'
_cell_volume 205.362
_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 0.016 0.984 0.500 1.0
In In1 1 0.483 0.517 0.000 1.0
Ge Ge2 1 0.502 0.007 0.257 1.0
Ge Ge3 1 0.502 0.007 0.743 1.0
Ge Ge4 1 0.993 0.498 0.743 1.0
Ge Ge5 1 0.993 0.498 0.257 1.0
O O6 1 0.294 0.300 0.224 1.0
O O7 1 0.700 0.706 0.224 1.0
O O8 1 0.700 0.706 0.776 1.0
O O9 1 0.294 0.300 0.776 1.0
O O10 1 0.227 0.773 0.192 1.0
O O11 1 0.798 0.202 0.295 1.0
O O12 1 0.798 0.202 0.705 1.0
O O13 1 0.227 0.773 0.808 1.0
O O14 1 0.550 0.073 0.000 1.0
O O15 1 0.446 0.969 0.500 1.0
O O16 1 0.927 0.450 0.000 1.0
O O17 1 0.031 0.554 0.500 1.0
[/CIF]
| false |
Nb3Tl2Br9 | 5.504806 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.060
_cell_length_b 10.060
_cell_length_c 10.194
_cell_angle_alpha 75.288
_cell_angle_beta 75.288
_cell_angle_gamma 112.393
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Tl2Br9
_chemical_formula_sum 'Nb6 Tl4 Br18'
_cell_volume 848.622
_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 0.105 0.105 0.127 1.0
Nb Nb1 1 0.895 0.895 0.873 1.0
Nb Nb2 1 0.040 0.218 0.862 1.0
Nb Nb3 1 0.782 0.960 0.138 1.0
Nb Nb4 1 0.960 0.782 0.138 1.0
Nb Nb5 1 0.218 0.040 0.862 1.0
Tl Tl6 1 0.240 0.553 0.337 1.0
Tl Tl7 1 0.447 0.760 0.663 1.0
Tl Tl8 1 0.760 0.447 0.663 1.0
Tl Tl9 1 0.553 0.240 0.337 1.0
Br Br10 1 0.321 0.321 0.662 1.0
Br Br11 1 0.679 0.679 0.338 1.0
Br Br12 1 0.782 0.218 0.000 1.0
Br Br13 1 0.218 0.782 0.000 1.0
Br Br14 1 0.079 0.861 0.323 1.0
Br Br15 1 0.139 0.921 0.677 1.0
Br Br16 1 0.921 0.139 0.677 1.0
Br Br17 1 0.861 0.079 0.323 1.0
Br Br18 1 0.095 0.515 0.674 1.0
Br Br19 1 0.485 0.905 0.326 1.0
Br Br20 1 0.905 0.485 0.326 1.0
Br Br21 1 0.515 0.095 0.674 1.0
Br Br22 1 0.177 0.396 0.986 1.0
Br Br23 1 0.604 0.823 0.014 1.0
Br Br24 1 0.823 0.604 0.014 1.0
Br Br25 1 0.396 0.177 0.986 1.0
Br Br26 1 0.249 0.249 0.294 1.0
Br Br27 1 0.751 0.751 0.706 1.0
[/CIF]
| false |
Sn16P15 | 4.422318 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.663
_cell_length_b 5.413
_cell_length_c 36.858
_cell_angle_alpha 89.533
_cell_angle_beta 93.553
_cell_angle_gamma 107.076
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn16P15
_chemical_formula_sum 'Sn16 P15'
_cell_volume 887.647
_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
Sn Sn0 1 0.230 0.638 0.942 1.0
Sn Sn1 1 0.079 0.749 0.838 1.0
Sn Sn2 1 0.977 0.950 0.688 1.0
Sn Sn3 1 0.953 0.004 0.556 1.0
Sn Sn4 1 0.753 0.161 0.476 1.0
Sn Sn5 1 0.531 0.224 0.344 1.0
Sn Sn6 1 0.526 0.474 0.185 1.0
Sn Sn7 1 0.279 0.518 0.045 1.0
Sn Sn8 1 0.624 0.314 0.958 1.0
Sn Sn9 1 0.401 0.339 0.808 1.0
Sn Sn10 1 0.353 0.558 0.694 1.0
Sn Sn11 1 0.270 0.601 0.540 1.0
Sn Sn12 1 0.928 0.724 0.439 1.0
Sn Sn13 1 0.915 0.900 0.335 1.0
Sn Sn14 1 0.901 0.110 0.186 1.0
Sn Sn15 1 0.663 0.188 0.051 1.0
P P16 1 0.859 0.336 0.771 1.0
P P17 1 0.705 0.927 0.621 1.0
P P18 1 0.998 0.539 0.376 1.0
P P19 1 0.684 0.015 0.117 1.0
P P20 1 0.484 0.576 0.256 1.0
P P21 1 0.356 0.541 0.622 1.0
P P22 1 0.397 0.037 0.898 1.0
P P23 1 0.773 0.315 0.714 1.0
P P24 1 0.676 0.061 0.853 1.0
P P25 1 0.315 0.505 0.471 1.0
P P26 1 0.501 0.241 0.592 1.0
P P27 1 0.766 0.343 0.282 1.0
P P28 1 0.458 0.623 0.114 1.0
P P29 1 0.606 0.845 0.999 1.0
P P30 1 0.840 0.967 0.260 1.0
[/CIF]
| false |
UVAgO6 | 6.055153 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.406
_cell_length_b 6.173
_cell_length_c 10.493
_cell_angle_alpha 83.133
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UVAgO6
_chemical_formula_sum 'U4 V4 Ag4 O24'
_cell_volume 540.612
_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 0.020 0.985 0.817 1.0
U U1 1 0.980 0.015 0.183 1.0
U U2 1 0.480 0.985 0.317 1.0
U U3 1 0.520 0.015 0.683 1.0
V V4 1 0.150 0.131 0.459 1.0
V V5 1 0.850 0.869 0.541 1.0
V V6 1 0.650 0.869 0.041 1.0
V V7 1 0.350 0.131 0.959 1.0
Ag Ag8 1 0.724 0.458 0.834 1.0
Ag Ag9 1 0.224 0.542 0.666 1.0
Ag Ag10 1 0.776 0.458 0.334 1.0
Ag Ag11 1 0.276 0.542 0.166 1.0
O O12 1 0.586 0.299 0.648 1.0
O O13 1 0.563 0.056 0.898 1.0
O O14 1 0.414 0.701 0.352 1.0
O O15 1 0.858 0.614 0.508 1.0
O O16 1 0.549 0.270 0.277 1.0
O O17 1 0.951 0.270 0.777 1.0
O O18 1 0.142 0.386 0.492 1.0
O O19 1 0.210 0.125 0.289 1.0
O O20 1 0.290 0.125 0.789 1.0
O O21 1 0.049 0.730 0.223 1.0
O O22 1 0.850 0.956 0.992 1.0
O O23 1 0.086 0.701 0.852 1.0
O O24 1 0.150 0.044 0.008 1.0
O O25 1 0.437 0.944 0.102 1.0
O O26 1 0.451 0.730 0.723 1.0
O O27 1 0.650 0.956 0.492 1.0
O O28 1 0.063 0.944 0.602 1.0
O O29 1 0.358 0.386 0.992 1.0
O O30 1 0.914 0.299 0.148 1.0
O O31 1 0.937 0.056 0.398 1.0
O O32 1 0.642 0.614 0.008 1.0
O O33 1 0.350 0.044 0.508 1.0
O O34 1 0.710 0.875 0.211 1.0
O O35 1 0.790 0.875 0.711 1.0
[/CIF]
| false |
TiCoCuS4 | 4.247558 | Imma | 74 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.912
_cell_length_b 6.912
_cell_length_c 6.912
_cell_angle_alpha 120.969
_cell_angle_beta 118.980
_cell_angle_gamma 90.053
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoCuS4
_chemical_formula_sum 'Ti2 Co2 Cu2 S8'
_cell_volume 233.474
_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 0.000 0.000 0.500 1.0
Ti Ti1 1 0.000 0.500 0.000 1.0
Co Co2 1 0.500 0.000 0.500 1.0
Co Co3 1 0.000 0.000 0.000 1.0
Cu Cu4 1 0.625 0.375 0.250 1.0
Cu Cu5 1 0.375 0.625 0.750 1.0
S S6 1 0.231 0.237 0.994 1.0
S S7 1 0.743 0.237 0.506 1.0
S S8 1 0.752 0.224 0.972 1.0
S S9 1 0.752 0.780 0.528 1.0
S S10 1 0.769 0.763 0.006 1.0
S S11 1 0.257 0.763 0.494 1.0
S S12 1 0.248 0.776 0.028 1.0
S S13 1 0.248 0.220 0.472 1.0
[/CIF]
| false |
La12Sn5S28 | 4.632163 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.385
_cell_length_b 12.018
_cell_length_c 12.021
_cell_angle_alpha 60.637
_cell_angle_beta 64.417
_cell_angle_gamma 64.413
_symmetry_Int_Tables_number 1
_chemical_formula_structural La12Sn5S28
_chemical_formula_sum 'La12 Sn5 S28'
_cell_volume 1132.165
_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 0.135 0.245 0.986 1.0
La La1 1 0.132 0.754 0.461 1.0
La La2 1 0.216 0.473 0.181 1.0
La La3 1 0.230 0.947 0.687 1.0
La La4 1 0.634 0.199 0.938 1.0
La La5 1 0.654 0.711 0.419 1.0
La La6 1 0.871 0.772 0.012 1.0
La La7 1 0.861 0.282 0.491 1.0
La La8 1 0.773 0.580 0.788 1.0
La La9 1 0.784 0.052 0.292 1.0
La La10 1 0.345 0.815 0.055 1.0
La La11 1 0.367 0.327 0.535 1.0
Sn Sn12 1 0.665 0.512 0.157 1.0
Sn Sn13 1 0.668 0.008 0.655 1.0
Sn Sn14 1 0.331 0.593 0.742 1.0
Sn Sn15 1 0.336 0.090 0.242 1.0
Sn Sn16 1 1.000 0.249 0.751 1.0
S S17 1 0.847 0.256 0.988 1.0
S S18 1 0.839 0.757 0.506 1.0
S S19 1 0.263 0.574 0.325 1.0
S S20 1 0.243 0.089 0.821 1.0
S S21 1 0.898 0.544 0.295 1.0
S S22 1 0.909 0.057 0.790 1.0
S S23 1 0.162 0.746 0.991 1.0
S S24 1 0.147 0.241 0.517 1.0
S S25 1 0.758 0.410 0.685 1.0
S S26 1 0.738 0.927 0.172 1.0
S S27 1 0.095 0.437 0.711 1.0
S S28 1 0.099 0.958 0.204 1.0
S S29 1 0.422 0.054 0.036 1.0
S S30 1 0.425 0.556 0.536 1.0
S S31 1 0.095 0.254 0.237 1.0
S S32 1 0.088 0.750 0.730 1.0
S S33 1 0.480 0.226 0.205 1.0
S S34 1 0.491 0.717 0.698 1.0
S S35 1 0.574 0.717 0.194 1.0
S S36 1 0.576 0.214 0.693 1.0
S S37 1 0.909 0.518 0.997 1.0
S S38 1 0.910 0.019 0.497 1.0
S S39 1 0.517 0.548 0.026 1.0
S S40 1 0.514 0.049 0.527 1.0
S S41 1 0.662 0.819 0.858 1.0
S S42 1 0.671 0.310 0.346 1.0
S S43 1 0.332 0.398 0.938 1.0
S S44 1 0.334 0.895 0.436 1.0
[/CIF]
| false |
BaLiTi2Bi2O | 6.685154 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.368
_cell_length_b 4.368
_cell_length_c 8.774
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLiTi2Bi2O
_chemical_formula_sum 'Ba1 Li1 Ti2 Bi2 O1'
_cell_volume 167.407
_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 0.500 0.500 0.500 1.0
Li Li1 1 0.000 0.000 0.000 1.0
Ti Ti2 1 0.000 0.500 0.000 1.0
Ti Ti3 1 0.500 0.000 0.000 1.0
Bi Bi4 1 0.000 0.000 0.269 1.0
Bi Bi5 1 0.000 0.000 0.731 1.0
O O6 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
Li9Mn2Co5O16 | 4.157639 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.987
_cell_length_b 7.806
_cell_length_c 12.530
_cell_angle_alpha 89.482
_cell_angle_beta 89.873
_cell_angle_gamma 81.289
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li9Mn2Co5O16
_chemical_formula_sum 'Li9 Mn2 Co5 O16'
_cell_volume 288.763
_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 0.196 0.623 0.056 1.0
Li Li1 1 0.943 0.125 0.313 1.0
Li Li2 1 0.683 0.625 0.564 1.0
Li Li3 1 0.794 0.381 0.932 1.0
Li Li4 1 0.553 0.876 0.190 1.0
Li Li5 1 0.318 0.376 0.440 1.0
Li Li6 1 0.450 0.112 0.811 1.0
Li Li7 1 0.065 0.871 0.696 1.0
Li Li8 1 0.606 0.759 0.870 1.0
Mn Mn9 1 0.011 0.993 0.996 1.0
Mn Mn10 1 0.744 0.500 0.249 1.0
Co Co11 1 0.499 0.002 0.502 1.0
Co Co12 1 0.242 0.510 0.754 1.0
Co Co13 1 0.395 0.247 0.125 1.0
Co Co14 1 0.112 0.752 0.377 1.0
Co Co15 1 0.879 0.251 0.628 1.0
O O16 1 0.575 0.836 0.027 1.0
O O17 1 0.380 0.315 0.272 1.0
O O18 1 0.078 0.819 0.524 1.0
O O19 1 0.223 0.549 0.891 1.0
O O20 1 0.009 0.073 0.148 1.0
O O21 1 0.699 0.569 0.399 1.0
O O22 1 0.881 0.320 0.773 1.0
O O23 1 0.471 0.066 0.650 1.0
O O24 1 0.758 0.429 0.097 1.0
O O25 1 0.528 0.935 0.353 1.0
O O26 1 0.291 0.433 0.607 1.0
O O27 1 0.440 0.165 0.979 1.0
O O28 1 0.107 0.687 0.226 1.0
O O29 1 0.919 0.186 0.478 1.0
O O30 1 0.023 0.946 0.854 1.0
O O31 1 0.629 0.670 0.721 1.0
[/CIF]
| false |
Li7Mn8(BO3)8 | 3.169687 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.249
_cell_length_b 9.147
_cell_length_c 11.538
_cell_angle_alpha 111.481
_cell_angle_beta 102.181
_cell_angle_gamma 89.900
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7Mn8(BO3)8
_chemical_formula_sum 'Li7 Mn8 B8 O24'
_cell_volume 502.174
_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 0.970 0.958 0.084 1.0
Li Li1 1 0.731 0.757 0.335 1.0
Li Li2 1 0.709 0.712 0.587 1.0
Li Li3 1 0.512 0.491 0.839 1.0
Li Li4 1 0.226 0.256 0.331 1.0
Li Li5 1 0.216 0.217 0.598 1.0
Li Li6 1 0.017 0.988 0.836 1.0
Mn Mn7 1 0.981 0.637 0.122 1.0
Mn Mn8 1 0.759 0.436 0.364 1.0
Mn Mn9 1 0.727 0.055 0.616 1.0
Mn Mn10 1 0.477 0.154 0.114 1.0
Mn Mn11 1 0.523 0.843 0.871 1.0
Mn Mn12 1 0.250 0.937 0.367 1.0
Mn Mn13 1 0.233 0.557 0.618 1.0
Mn Mn14 1 0.014 0.342 0.868 1.0
B B15 1 0.961 0.305 0.113 1.0
B B16 1 0.762 0.114 0.378 1.0
B B17 1 0.739 0.398 0.634 1.0
B B18 1 0.483 0.826 0.131 1.0
B B19 1 0.513 0.179 0.864 1.0
B B20 1 0.275 0.609 0.379 1.0
B B21 1 0.234 0.892 0.627 1.0
B B22 1 0.030 0.681 0.875 1.0
O O23 1 0.980 0.888 0.642 1.0
O O24 1 0.740 0.346 0.160 1.0
O O25 1 0.911 0.295 0.675 1.0
O O26 1 0.833 0.500 0.586 1.0
O O27 1 0.629 0.714 0.155 1.0
O O28 1 0.583 0.926 0.079 1.0
O O29 1 0.926 0.824 0.890 1.0
O O30 1 0.899 0.569 0.904 1.0
O O31 1 0.661 0.998 0.413 1.0
O O32 1 0.593 0.208 0.332 1.0
O O33 1 0.758 0.150 0.832 1.0
O O34 1 0.542 0.633 0.398 1.0
O O35 1 0.484 0.390 0.643 1.0
O O36 1 0.233 0.846 0.158 1.0
O O37 1 0.404 0.787 0.658 1.0
O O38 1 0.322 0.002 0.584 1.0
O O39 1 0.095 0.182 0.131 1.0
O O40 1 0.053 0.397 0.053 1.0
O O41 1 0.389 0.307 0.857 1.0
O O42 1 0.171 0.488 0.408 1.0
O O43 1 0.399 0.072 0.903 1.0
O O44 1 0.104 0.703 0.334 1.0
O O45 1 0.262 0.647 0.835 1.0
O O46 1 0.031 0.135 0.395 1.0
[/CIF]
| false |
LaB5H5NO14 | 2.607555 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.637
_cell_length_b 6.563
_cell_length_c 12.614
_cell_angle_alpha 59.088
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaB5H5NO14
_chemical_formula_sum 'La4 B20 H20 N4 O56'
_cell_volume 1110.607
_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
La La0 1 0.698 0.794 0.344 1.0
La La1 1 0.802 0.794 0.844 1.0
La La2 1 0.302 0.206 0.656 1.0
La La3 1 0.198 0.206 0.156 1.0
B B4 1 0.962 0.167 0.087 1.0
B B5 1 0.538 0.167 0.587 1.0
B B6 1 0.038 0.833 0.913 1.0
B B7 1 0.462 0.833 0.413 1.0
B B8 1 0.838 0.353 0.125 1.0
B B9 1 0.662 0.353 0.625 1.0
B B10 1 0.162 0.647 0.875 1.0
B B11 1 0.338 0.647 0.375 1.0
B B12 1 0.818 0.116 0.025 1.0
B B13 1 0.682 0.116 0.525 1.0
B B14 1 0.182 0.884 0.975 1.0
B B15 1 0.318 0.884 0.475 1.0
B B16 1 0.793 0.677 0.164 1.0
B B17 1 0.707 0.677 0.664 1.0
B B18 1 0.207 0.323 0.836 1.0
B B19 1 0.293 0.323 0.336 1.0
B B20 1 0.758 0.269 0.317 1.0
B B21 1 0.742 0.269 0.817 1.0
B B22 1 0.242 0.731 0.683 1.0
B B23 1 0.258 0.731 0.183 1.0
H H24 1 0.063 0.038 0.049 1.0
H H25 1 0.437 0.038 0.549 1.0
H H26 1 0.937 0.962 0.951 1.0
H H27 1 0.563 0.962 0.451 1.0
H H28 1 0.671 0.271 0.095 1.0
H H29 1 0.829 0.271 0.595 1.0
H H30 1 0.329 0.729 0.905 1.0
H H31 1 0.171 0.729 0.405 1.0
H H32 1 0.574 0.188 0.130 1.0
H H33 1 0.926 0.188 0.630 1.0
H H34 1 0.426 0.812 0.870 1.0
H H35 1 0.074 0.812 0.370 1.0
H H36 1 0.517 0.646 0.293 1.0
H H37 1 0.983 0.646 0.793 1.0
H H38 1 0.483 0.354 0.707 1.0
H H39 1 0.017 0.354 0.207 1.0
H H40 1 0.574 0.551 0.223 1.0
H H41 1 0.926 0.551 0.723 1.0
H H42 1 0.426 0.449 0.777 1.0
H H43 1 0.074 0.449 0.277 1.0
N N44 1 0.920 0.721 0.399 1.0
N N45 1 0.580 0.721 0.899 1.0
N N46 1 0.080 0.279 0.601 1.0
N N47 1 0.420 0.279 0.101 1.0
O O48 1 0.049 0.124 0.095 1.0
O O49 1 0.451 0.124 0.595 1.0
O O50 1 0.951 0.876 0.905 1.0
O O51 1 0.549 0.876 0.405 1.0
O O52 1 0.930 0.296 0.136 1.0
O O53 1 0.570 0.296 0.636 1.0
O O54 1 0.070 0.704 0.864 1.0
O O55 1 0.430 0.704 0.364 1.0
O O56 1 0.912 0.085 0.028 1.0
O O57 1 0.588 0.085 0.528 1.0
O O58 1 0.088 0.915 0.972 1.0
O O59 1 0.412 0.915 0.472 1.0
O O60 1 0.797 0.331 0.026 1.0
O O61 1 0.703 0.331 0.526 1.0
O O62 1 0.203 0.669 0.974 1.0
O O63 1 0.297 0.669 0.474 1.0
O O64 1 0.796 0.191 0.246 1.0
O O65 1 0.704 0.191 0.746 1.0
O O66 1 0.204 0.809 0.754 1.0
O O67 1 0.296 0.809 0.254 1.0
O O68 1 0.780 0.903 0.138 1.0
O O69 1 0.720 0.903 0.638 1.0
O O70 1 0.220 0.097 0.862 1.0
O O71 1 0.280 0.097 0.362 1.0
O O72 1 0.826 0.607 0.088 1.0
O O73 1 0.674 0.607 0.588 1.0
O O74 1 0.174 0.393 0.912 1.0
O O75 1 0.326 0.393 0.412 1.0
O O76 1 0.760 0.508 0.281 1.0
O O77 1 0.740 0.508 0.781 1.0
O O78 1 0.240 0.492 0.719 1.0
O O79 1 0.260 0.492 0.219 1.0
O O80 1 0.715 0.106 0.418 1.0
O O81 1 0.785 0.106 0.918 1.0
O O82 1 0.285 0.894 0.582 1.0
O O83 1 0.215 0.894 0.082 1.0
O O84 1 0.844 0.691 0.446 1.0
O O85 1 0.656 0.691 0.946 1.0
O O86 1 0.156 0.309 0.554 1.0
O O87 1 0.344 0.309 0.054 1.0
O O88 1 0.933 0.695 0.309 1.0
O O89 1 0.567 0.695 0.809 1.0
O O90 1 0.067 0.305 0.691 1.0
O O91 1 0.433 0.305 0.191 1.0
O O92 1 0.979 0.774 0.449 1.0
O O93 1 0.521 0.774 0.949 1.0
O O94 1 0.021 0.226 0.551 1.0
O O95 1 0.479 0.226 0.051 1.0
O O96 1 0.577 0.625 0.274 1.0
O O97 1 0.923 0.625 0.774 1.0
O O98 1 0.423 0.375 0.726 1.0
O O99 1 0.077 0.375 0.226 1.0
O O100 1 0.633 0.172 0.165 1.0
O O101 1 0.867 0.172 0.665 1.0
O O102 1 0.367 0.828 0.835 1.0
O O103 1 0.133 0.828 0.335 1.0
[/CIF]
| true |
Ba2As6O11 | 4.313989 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.022
_cell_length_b 7.034
_cell_length_c 7.497
_cell_angle_alpha 81.670
_cell_angle_beta 73.883
_cell_angle_gamma 78.029
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2As6O11
_chemical_formula_sum 'Ba2 As6 O11'
_cell_volume 346.496
_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 0.719 0.815 0.595 1.0
Ba Ba1 1 0.497 0.313 0.001 1.0
As As2 1 0.133 0.448 0.408 1.0
As As3 1 0.227 0.697 0.687 1.0
As As4 1 0.873 0.864 0.051 1.0
As As5 1 0.071 0.138 0.975 1.0
As As6 1 0.727 0.305 0.360 1.0
As As7 1 0.355 0.824 0.217 1.0
O O8 1 0.461 0.928 0.379 1.0
O O9 1 0.218 0.073 0.155 1.0
O O10 1 0.075 0.681 0.931 1.0
O O11 1 0.515 0.460 0.315 1.0
O O12 1 0.093 0.489 0.644 1.0
O O13 1 0.857 0.475 0.427 1.0
O O14 1 0.453 0.577 0.739 1.0
O O15 1 0.858 0.308 0.102 1.0
O O16 1 0.122 0.725 0.324 1.0
O O17 1 0.734 0.981 0.885 1.0
O O18 1 0.360 0.024 0.552 1.0
[/CIF]
| false |
LiCoPO4 | 3.071085 | Pc | 7 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.324
_cell_length_b 8.045
_cell_length_c 8.410
_cell_angle_alpha 105.028
_cell_angle_beta 90.004
_cell_angle_gamma 90.002
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoPO4
_chemical_formula_sum 'Li4 Co4 P4 O16'
_cell_volume 347.877
_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
Li Li0 1 0.340 0.867 0.206 1.0
Li Li1 1 0.660 0.867 0.706 1.0
Li Li2 1 0.831 0.369 0.390 1.0
Li Li3 1 0.169 0.369 0.890 1.0
Co Co4 1 0.153 0.972 0.576 1.0
Co Co5 1 0.333 0.491 0.272 1.0
Co Co6 1 0.847 0.972 0.076 1.0
Co Co7 1 0.667 0.491 0.772 1.0
P P8 1 0.667 0.251 0.012 1.0
P P9 1 0.333 0.251 0.512 1.0
P P10 1 0.829 0.738 0.327 1.0
P P11 1 0.171 0.738 0.827 1.0
O O12 1 0.174 0.874 0.998 1.0
O O13 1 0.826 0.874 0.497 1.0
O O14 1 0.396 0.322 0.055 1.0
O O15 1 0.604 0.322 0.555 1.0
O O16 1 0.702 0.814 0.195 1.0
O O17 1 0.298 0.814 0.695 1.0
O O18 1 0.110 0.693 0.280 1.0
O O19 1 0.890 0.693 0.780 1.0
O O20 1 0.803 0.227 0.170 1.0
O O21 1 0.197 0.227 0.670 1.0
O O22 1 0.679 0.578 0.342 1.0
O O23 1 0.321 0.578 0.842 1.0
O O24 1 0.188 0.378 0.434 1.0
O O25 1 0.812 0.378 0.934 1.0
O O26 1 0.327 0.065 0.397 1.0
O O27 1 0.673 0.065 0.897 1.0
[/CIF]
| false |
BaHfMg6 | 3.58205 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.701
_cell_length_b 6.701
_cell_length_c 4.767
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHfMg6
_chemical_formula_sum 'Ba1 Hf1 Mg6'
_cell_volume 214.007
_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 0.500 0.500 0.500 1.0
Hf Hf1 1 0.000 0.000 0.500 1.0
Mg Mg2 1 0.500 0.000 0.500 1.0
Mg Mg3 1 0.000 0.500 0.500 1.0
Mg Mg4 1 0.221 0.779 0.000 1.0
Mg Mg5 1 0.779 0.221 0.000 1.0
Mg Mg6 1 0.221 0.221 0.000 1.0
Mg Mg7 1 0.779 0.779 0.000 1.0
[/CIF]
| false |
La2MgTl | 6.726914 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.613
_cell_length_b 5.613
_cell_length_c 5.613
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgTl
_chemical_formula_sum 'La2 Mg1 Tl1'
_cell_volume 125.029
_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 0.000 0.000 0.000 1.0
La La1 1 0.500 0.500 0.500 1.0
Mg Mg2 1 0.250 0.250 0.250 1.0
Tl Tl3 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
ZrSnRh2 | 10.092477 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.591
_cell_length_b 4.591
_cell_length_c 4.591
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSnRh2
_chemical_formula_sum 'Zr1 Sn1 Rh2'
_cell_volume 68.404
_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
Zr Zr0 1 0.750 0.750 0.750 1.0
Sn Sn1 1 0.250 0.250 0.250 1.0
Rh Rh2 1 1.000 0.000 0.000 1.0
Rh Rh3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
GdPd | 9.563285 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.793
_cell_length_b 4.518
_cell_length_c 5.670
_cell_angle_alpha 90.000
_cell_angle_beta 109.542
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdPd
_chemical_formula_sum 'Gd2 Pd2'
_cell_volume 91.566
_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 0.138 0.750 0.276 1.0
Gd Gd1 1 0.862 0.250 0.724 1.0
Pd Pd2 1 0.414 0.750 0.829 1.0
Pd Pd3 1 0.586 0.250 0.171 1.0
[/CIF]
| false |
Ce2CdSb4 | 7.074177 | P-4m2 | 115 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.385
_cell_length_b 4.385
_cell_length_c 10.738
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2CdSb4
_chemical_formula_sum 'Ce2 Cd1 Sb4'
_cell_volume 206.490
_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
Ce Ce0 1 0.500 0.000 0.765 1.0
Ce Ce1 1 0.000 0.500 0.235 1.0
Cd Cd2 1 0.500 0.500 0.500 1.0
Sb Sb3 1 0.500 0.000 0.328 1.0
Sb Sb4 1 0.000 0.500 0.671 1.0
Sb Sb5 1 0.500 0.500 0.000 1.0
Sb Sb6 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
BaMg6Zn | 2.684582 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.073
_cell_length_b 6.998
_cell_length_c 6.998
_cell_angle_alpha 119.790
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg6Zn
_chemical_formula_sum 'Ba1 Mg6 Zn1'
_cell_volume 215.604
_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 0.500 0.327 0.673 1.0
Mg Mg1 1 1.000 0.714 0.849 1.0
Mg Mg2 1 0.000 0.151 0.286 1.0
Mg Mg3 1 0.000 0.667 0.333 1.0
Mg Mg4 1 0.500 0.842 0.683 1.0
Mg Mg5 1 0.500 0.317 0.158 1.0
Mg Mg6 1 0.500 0.838 0.162 1.0
Zn Zn7 1 0.000 0.143 0.857 1.0
[/CIF]
| false |
Sr2CoSe2(ClO3)2 | 4.192451 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.425
_cell_length_b 6.512
_cell_length_c 12.553
_cell_angle_alpha 90.000
_cell_angle_beta 92.891
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CoSe2(ClO3)2
_chemical_formula_sum 'Sr4 Co2 Se4 Cl4 O12'
_cell_volume 442.812
_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
Cl Cl0 1 0.454 0.826 0.894 1.0
Cl Cl1 1 0.954 0.674 0.394 1.0
Cl Cl2 1 0.546 0.174 0.106 1.0
Cl Cl3 1 0.046 0.326 0.606 1.0
Co Co4 1 0.000 0.000 0.500 1.0
Co Co5 1 0.500 0.500 0.000 1.0
O O6 1 0.255 0.376 0.879 1.0
O O7 1 0.745 0.624 0.121 1.0
O O8 1 0.245 0.876 0.621 1.0
O O9 1 0.755 0.124 0.379 1.0
O O10 1 0.441 0.428 0.322 1.0
O O11 1 0.559 0.572 0.678 1.0
O O12 1 0.941 0.072 0.822 1.0
O O13 1 0.059 0.928 0.178 1.0
O O14 1 0.723 0.923 0.606 1.0
O O15 1 0.777 0.423 0.894 1.0
O O16 1 0.277 0.077 0.394 1.0
O O17 1 0.223 0.577 0.106 1.0
Se Se18 1 0.995 0.763 0.075 1.0
Se Se19 1 0.495 0.737 0.575 1.0
Se Se20 1 0.505 0.263 0.425 1.0
Se Se21 1 0.005 0.237 0.925 1.0
Sr Sr22 1 0.013 0.299 0.234 1.0
Sr Sr23 1 0.987 0.701 0.766 1.0
Sr Sr24 1 0.487 0.799 0.266 1.0
Sr Sr25 1 0.513 0.201 0.734 1.0
[/CIF]
| false |
ZnNi3B2 | 7.71637 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.889
_cell_length_b 4.953
_cell_length_c 8.437
_cell_angle_alpha 100.810
_cell_angle_beta 90.000
_cell_angle_gamma 106.957
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi3B2
_chemical_formula_sum 'Zn2 Ni6 B4'
_cell_volume 113.241
_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 0.138 0.277 0.525 1.0
Zn Zn1 1 0.862 0.723 0.475 1.0
Ni Ni2 1 0.219 0.438 0.251 1.0
Ni Ni3 1 0.781 0.562 0.749 1.0
Ni Ni4 1 0.496 0.991 0.288 1.0
Ni Ni5 1 0.504 0.009 0.712 1.0
Ni Ni6 1 0.639 0.277 0.003 1.0
Ni Ni7 1 0.361 0.723 0.997 1.0
B B8 1 0.155 0.311 0.816 1.0
B B9 1 0.845 0.689 0.184 1.0
B B10 1 0.015 0.030 0.111 1.0
B B11 1 0.985 0.970 0.889 1.0
[/CIF]
| false |
Sm27Y5O48 | 6.657098 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.493
_cell_length_b 9.480
_cell_length_c 15.498
_cell_angle_alpha 90.017
_cell_angle_beta 90.027
_cell_angle_gamma 109.461
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm27Y5O48
_chemical_formula_sum 'Sm27 Y5 O48'
_cell_volume 1315.097
_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 0.609 0.892 0.358 1.0
Sm Sm1 1 0.342 0.092 0.375 1.0
Sm Sm2 1 0.658 0.908 0.625 1.0
Sm Sm3 1 0.484 0.517 0.266 1.0
Sm Sm4 1 0.233 0.767 0.516 1.0
Sm Sm5 1 0.640 0.860 0.890 1.0
Sm Sm6 1 0.500 0.500 0.500 1.0
Sm Sm7 1 0.140 0.358 0.391 1.0
Sm Sm8 1 0.391 0.108 0.642 1.0
Sm Sm9 1 0.767 0.233 0.484 1.0
Sm Sm10 1 0.516 0.483 0.734 1.0
Sm Sm11 1 0.844 0.593 0.375 1.0
Sm Sm12 1 0.344 0.092 0.875 1.0
Sm Sm13 1 0.156 0.407 0.625 1.0
Sm Sm14 1 0.656 0.908 0.125 1.0
Sm Sm15 1 0.985 0.017 0.765 1.0
Sm Sm16 1 0.735 0.266 0.016 1.0
Sm Sm17 1 0.500 0.500 0.000 1.0
Sm Sm18 1 0.000 0.000 0.000 1.0
Sm Sm19 1 0.360 0.140 0.110 1.0
Sm Sm20 1 0.860 0.642 0.609 1.0
Sm Sm21 1 0.108 0.392 0.858 1.0
Sm Sm22 1 0.265 0.734 0.984 1.0
Sm Sm23 1 0.015 0.983 0.235 1.0
Sm Sm24 1 0.844 0.593 0.874 1.0
Sm Sm25 1 0.156 0.407 0.126 1.0
Sm Sm26 1 0.892 0.608 0.142 1.0
Y Y27 1 0.250 0.750 0.250 1.0
Y Y28 1 0.750 0.250 0.250 1.0
Y Y29 1 0.000 0.000 0.500 1.0
Y Y30 1 0.250 0.750 0.750 1.0
Y Y31 1 0.750 0.250 0.750 1.0
O O32 1 0.601 0.143 0.369 1.0
O O33 1 0.714 0.481 0.245 1.0
O O34 1 0.353 0.842 0.384 1.0
O O35 1 0.092 0.102 0.367 1.0
O O36 1 0.647 0.158 0.616 1.0
O O37 1 0.736 0.465 0.506 1.0
O O38 1 0.390 0.350 0.379 1.0
O O39 1 0.399 0.857 0.631 1.0
O O40 1 0.252 0.026 0.515 1.0
O O41 1 0.224 0.499 0.266 1.0
O O42 1 0.627 0.656 0.385 1.0
O O43 1 0.724 1.000 0.765 1.0
O O44 1 0.403 0.872 0.862 1.0
O O45 1 0.904 0.373 0.363 1.0
O O46 1 0.748 0.974 0.485 1.0
O O47 1 0.373 0.344 0.615 1.0
O O48 1 0.010 0.246 0.520 1.0
O O49 1 0.504 0.240 0.771 1.0
O O50 1 0.005 0.739 0.271 1.0
O O51 1 0.508 0.750 0.020 1.0
O O52 1 0.610 0.650 0.621 1.0
O O53 1 0.908 0.898 0.633 1.0
O O54 1 0.214 0.980 0.744 1.0
O O55 1 0.264 0.535 0.494 1.0
O O56 1 0.286 0.519 0.755 1.0
O O57 1 0.594 0.605 0.865 1.0
O O58 1 0.235 0.965 0.006 1.0
O O59 1 0.492 0.250 0.980 1.0
O O60 1 0.891 0.851 0.879 1.0
O O61 1 0.496 0.760 0.229 1.0
O O62 1 0.990 0.754 0.480 1.0
O O63 1 0.995 0.261 0.729 1.0
O O64 1 0.757 0.527 0.014 1.0
O O65 1 0.096 0.627 0.637 1.0
O O66 1 0.127 0.156 0.885 1.0
O O67 1 0.597 0.128 0.138 1.0
O O68 1 0.243 0.473 0.986 1.0
O O69 1 0.776 0.501 0.734 1.0
O O70 1 0.276 0.000 0.235 1.0
O O71 1 0.873 0.844 0.115 1.0
O O72 1 0.109 0.149 0.121 1.0
O O73 1 0.101 0.643 0.867 1.0
O O74 1 0.406 0.395 0.135 1.0
O O75 1 0.853 0.342 0.883 1.0
O O76 1 0.765 0.035 0.994 1.0
O O77 1 0.147 0.658 0.117 1.0
O O78 1 0.786 0.020 0.256 1.0
O O79 1 0.899 0.357 0.133 1.0
[/CIF]
| true |
Ba2YCr3O8 | 5.767416 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.974
_cell_length_b 3.973
_cell_length_c 11.808
_cell_angle_alpha 90.003
_cell_angle_beta 89.936
_cell_angle_gamma 89.999
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YCr3O8
_chemical_formula_sum 'Ba2 Y1 Cr3 O8'
_cell_volume 186.439
_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 0.500 0.500 0.162 1.0
Ba Ba1 1 0.500 0.500 0.838 1.0
Y Y2 1 0.500 0.500 0.500 1.0
Cr Cr3 1 0.000 0.000 0.342 1.0
Cr Cr4 1 0.000 1.000 1.000 1.0
Cr Cr5 1 1.000 0.000 0.658 1.0
O O6 1 1.000 0.500 0.381 1.0
O O7 1 0.500 0.000 0.381 1.0
O O8 1 0.500 1.000 1.000 1.0
O O9 1 0.000 1.000 0.180 1.0
O O10 1 0.000 0.500 0.619 1.0
O O11 1 0.500 0.000 0.619 1.0
O O12 1 1.000 1.000 0.820 1.0
O O13 1 0.000 0.500 1.000 1.0
[/CIF]
| false |
SrNd(NiO3)4 | 4.897549 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.401
_cell_length_b 5.401
_cell_length_c 7.656
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNd(NiO3)4
_chemical_formula_sum 'Sr1 Nd1 Ni4 O12'
_cell_volume 223.311
_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 0.000 0.000 0.500 1.0
Nd Nd1 1 0.500 0.500 0.000 1.0
Ni Ni2 1 0.000 0.500 0.749 1.0
Ni Ni3 1 0.000 0.500 0.251 1.0
Ni Ni4 1 0.500 0.000 0.749 1.0
Ni Ni5 1 0.500 0.000 0.251 1.0
O O6 1 0.260 0.260 0.762 1.0
O O7 1 0.260 0.260 0.238 1.0
O O8 1 0.740 0.740 0.762 1.0
O O9 1 0.740 0.740 0.238 1.0
O O10 1 0.740 0.260 0.762 1.0
O O11 1 0.740 0.260 0.238 1.0
O O12 1 0.260 0.740 0.238 1.0
O O13 1 0.260 0.740 0.762 1.0
O O14 1 0.000 0.500 0.500 1.0
O O15 1 0.000 0.500 0.000 1.0
O O16 1 0.500 0.000 0.500 1.0
O O17 1 0.500 0.000 0.000 1.0
[/CIF]
| false |
K2ZnH12(SeO7)2 | 2.479731 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.574
_cell_length_b 6.370
_cell_length_c 9.265
_cell_angle_alpha 75.984
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ZnH12(SeO7)2
_chemical_formula_sum 'K4 Zn2 H24 Se4 O28'
_cell_volume 720.019
_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 0.159 0.658 0.638 1.0
K K1 1 0.659 0.342 0.862 1.0
K K2 1 0.841 0.342 0.362 1.0
K K3 1 0.341 0.658 0.138 1.0
Zn Zn4 1 0.500 0.000 0.500 1.0
Zn Zn5 1 0.000 0.000 0.000 1.0
H H6 1 0.415 0.685 0.710 1.0
H H7 1 0.915 0.315 0.790 1.0
H H8 1 0.585 0.315 0.290 1.0
H H9 1 0.085 0.685 0.210 1.0
H H10 1 0.374 0.904 0.746 1.0
H H11 1 0.874 0.096 0.754 1.0
H H12 1 0.626 0.096 0.254 1.0
H H13 1 0.126 0.904 0.246 1.0
H H14 1 0.401 0.068 0.235 1.0
H H15 1 0.901 0.932 0.265 1.0
H H16 1 0.599 0.932 0.765 1.0
H H17 1 0.099 0.068 0.735 1.0
H H18 1 0.315 0.986 0.361 1.0
H H19 1 0.815 0.014 0.139 1.0
H H20 1 0.685 0.014 0.639 1.0
H H21 1 0.185 0.986 0.861 1.0
H H22 1 0.555 0.665 0.403 1.0
H H23 1 0.055 0.335 0.097 1.0
H H24 1 0.445 0.335 0.597 1.0
H H25 1 0.945 0.665 0.903 1.0
H H26 1 0.639 0.666 0.531 1.0
H H27 1 0.139 0.334 0.969 1.0
H H28 1 0.361 0.334 0.469 1.0
H H29 1 0.861 0.666 0.031 1.0
Se Se30 1 0.364 0.272 0.913 1.0
Se Se31 1 0.864 0.728 0.587 1.0
Se Se32 1 0.636 0.728 0.087 1.0
Se Se33 1 0.136 0.272 0.413 1.0
O O34 1 0.259 0.436 0.909 1.0
O O35 1 0.759 0.564 0.591 1.0
O O36 1 0.741 0.564 0.091 1.0
O O37 1 0.241 0.436 0.409 1.0
O O38 1 0.428 0.246 0.074 1.0
O O39 1 0.928 0.754 0.426 1.0
O O40 1 0.572 0.754 0.926 1.0
O O41 1 0.072 0.246 0.574 1.0
O O42 1 0.446 0.390 0.773 1.0
O O43 1 0.946 0.610 0.727 1.0
O O44 1 0.554 0.610 0.227 1.0
O O45 1 0.054 0.390 0.273 1.0
O O46 1 0.323 0.028 0.892 1.0
O O47 1 0.823 0.972 0.608 1.0
O O48 1 0.677 0.972 0.108 1.0
O O49 1 0.177 0.028 0.392 1.0
O O50 1 0.387 0.832 0.664 1.0
O O51 1 0.887 0.168 0.836 1.0
O O52 1 0.613 0.168 0.336 1.0
O O53 1 0.113 0.832 0.164 1.0
O O54 1 0.388 0.958 0.331 1.0
O O55 1 0.888 0.042 0.169 1.0
O O56 1 0.612 0.042 0.669 1.0
O O57 1 0.112 0.958 0.831 1.0
O O58 1 0.564 0.703 0.500 1.0
O O59 1 0.064 0.297 1.000 1.0
O O60 1 0.436 0.297 0.500 1.0
O O61 1 0.936 0.703 0.000 1.0
[/CIF]
| true |
Mg(SiO2)8 | 1.813094 | Pmmm | 47 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.197
_cell_length_b 7.197
_cell_length_c 8.928
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(SiO2)8
_chemical_formula_sum 'Mg1 Si8 O16'
_cell_volume 462.490
_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
Mg Mg0 1 0.000 0.000 0.500 1.0
Si Si1 1 0.781 0.500 0.180 1.0
Si Si2 1 0.500 0.781 0.680 1.0
Si Si3 1 0.500 0.219 0.680 1.0
Si Si4 1 0.781 0.500 0.820 1.0
Si Si5 1 0.219 0.500 0.820 1.0
Si Si6 1 0.219 0.500 0.180 1.0
Si Si7 1 0.500 0.781 0.320 1.0
Si Si8 1 0.500 0.219 0.320 1.0
O O9 1 0.686 0.314 0.250 1.0
O O10 1 0.686 0.686 0.750 1.0
O O11 1 0.314 0.314 0.750 1.0
O O12 1 0.314 0.686 0.250 1.0
O O13 1 0.314 0.686 0.750 1.0
O O14 1 0.314 0.314 0.250 1.0
O O15 1 0.686 0.686 0.250 1.0
O O16 1 0.686 0.314 0.750 1.0
O O17 1 0.752 0.500 0.000 1.0
O O18 1 0.500 0.751 0.500 1.0
O O19 1 0.500 0.249 0.500 1.0
O O20 1 0.248 0.500 0.000 1.0
O O21 1 0.000 0.500 0.222 1.0
O O22 1 0.500 0.000 0.723 1.0
O O23 1 0.000 0.500 0.778 1.0
O O24 1 0.500 0.000 0.277 1.0
[/CIF]
| false |
ErVB4 | 7.3254 | Pbam | 55 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.413
_cell_length_b 5.992
_cell_length_c 11.593
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErVB4
_chemical_formula_sum 'Er4 V4 B16'
_cell_volume 237.059
_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
Er Er0 1 0.500 0.124 0.849 1.0
Er Er1 1 0.500 0.876 0.151 1.0
Er Er2 1 0.500 0.624 0.651 1.0
Er Er3 1 0.500 0.376 0.349 1.0
V V4 1 0.500 0.128 0.583 1.0
V V5 1 0.500 0.872 0.417 1.0
V V6 1 0.500 0.628 0.917 1.0
V V7 1 0.500 0.372 0.083 1.0
B B8 1 0.000 0.287 0.686 1.0
B B9 1 0.000 0.713 0.314 1.0
B B10 1 0.000 0.787 0.814 1.0
B B11 1 0.000 0.213 0.186 1.0
B B12 1 0.000 0.365 0.532 1.0
B B13 1 0.000 0.635 0.468 1.0
B B14 1 0.000 0.865 0.968 1.0
B B15 1 0.000 0.135 0.032 1.0
B B16 1 0.000 0.023 0.307 1.0
B B17 1 0.000 0.977 0.693 1.0
B B18 1 0.000 0.523 0.193 1.0
B B19 1 0.000 0.477 0.807 1.0
B B20 1 0.000 0.115 0.452 1.0
B B21 1 0.000 0.885 0.548 1.0
B B22 1 0.000 0.615 0.048 1.0
B B23 1 0.000 0.385 0.952 1.0
[/CIF]
| false |
CaTa4O11 | 7.546856 | P6_322 | 182 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.230
_cell_length_b 6.230
_cell_length_c 12.305
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTa4O11
_chemical_formula_sum 'Ca2 Ta8 O22'
_cell_volume 413.597
_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 0.333 0.667 0.750 1.0
Ca Ca1 1 0.667 0.333 0.250 1.0
Ta Ta2 1 0.667 0.333 0.750 1.0
Ta Ta3 1 0.333 0.667 0.250 1.0
Ta Ta4 1 0.642 0.000 0.500 1.0
Ta Ta5 1 0.642 0.642 1.000 1.0
Ta Ta6 1 1.000 0.358 1.000 1.0
Ta Ta7 1 1.000 0.642 0.500 1.0
Ta Ta8 1 0.358 0.358 0.500 1.0
Ta Ta9 1 0.358 0.000 1.000 1.0
O O10 1 0.333 0.667 0.534 1.0
O O11 1 0.667 0.333 0.034 1.0
O O12 1 0.667 0.333 0.466 1.0
O O13 1 0.333 0.667 0.966 1.0
O O14 1 0.246 0.000 0.500 1.0
O O15 1 0.246 0.246 1.000 1.0
O O16 1 0.000 0.754 1.000 1.0
O O17 1 1.000 0.246 0.500 1.0
O O18 1 0.754 0.754 0.500 1.0
O O19 1 0.754 0.000 1.000 1.0
O O20 1 0.379 0.945 0.156 1.0
O O21 1 0.434 0.379 0.656 1.0
O O22 1 0.945 0.566 0.656 1.0
O O23 1 0.055 0.434 0.156 1.0
O O24 1 0.566 0.621 0.156 1.0
O O25 1 0.434 0.055 0.844 1.0
O O26 1 0.621 0.566 0.844 1.0
O O27 1 0.621 0.055 0.656 1.0
O O28 1 0.945 0.379 0.844 1.0
O O29 1 0.055 0.621 0.344 1.0
O O30 1 0.566 0.945 0.344 1.0
O O31 1 0.379 0.434 0.344 1.0
[/CIF]
| false |
HC2N3 | 1.461384 | Pbam | 55 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.216
_cell_length_b 12.754
_cell_length_c 17.002
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HC2N3
_chemical_formula_sum 'H12 C24 N36'
_cell_volume 914.242
_cell_formula_units_Z 12
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
H H0 1 0.000 0.057 0.577 1.0
H H1 1 0.000 0.943 0.423 1.0
H H2 1 0.000 0.182 0.625 1.0
H H3 1 0.000 0.818 0.375 1.0
H H4 1 0.000 0.616 0.382 1.0
H H5 1 0.000 0.384 0.618 1.0
H H6 1 0.000 0.443 0.077 1.0
H H7 1 0.000 0.557 0.923 1.0
H H8 1 0.000 0.318 0.125 1.0
H H9 1 0.000 0.682 0.875 1.0
H H10 1 0.000 0.116 0.118 1.0
H H11 1 0.000 0.884 0.882 1.0
C C12 1 0.000 0.964 0.163 1.0
C C13 1 0.000 0.036 0.837 1.0
C C14 1 0.000 0.829 0.074 1.0
C C15 1 0.000 0.171 0.926 1.0
C C16 1 0.000 0.802 0.217 1.0
C C17 1 0.000 0.198 0.783 1.0
C C18 1 0.000 0.652 0.129 1.0
C C19 1 0.000 0.348 0.871 1.0
C C20 1 0.000 0.633 0.262 1.0
C C21 1 0.000 0.367 0.738 1.0
C C22 1 0.000 0.464 0.337 1.0
C C23 1 0.000 0.536 0.663 1.0
C C24 1 0.000 0.329 0.426 1.0
C C25 1 0.000 0.671 0.574 1.0
C C26 1 0.000 0.133 0.238 1.0
C C27 1 0.000 0.867 0.762 1.0
C C28 1 0.000 0.152 0.371 1.0
C C29 1 0.000 0.848 0.629 1.0
C C30 1 0.000 0.181 0.504 1.0
C C31 1 0.000 0.819 0.496 1.0
C C32 1 0.000 0.302 0.283 1.0
C C33 1 0.000 0.698 0.717 1.0
C C34 1 0.000 0.319 0.004 1.0
C C35 1 0.000 0.681 0.996 1.0
N N36 1 0.000 0.905 0.228 1.0
N N37 1 0.000 0.095 0.772 1.0
N N38 1 0.000 0.933 0.088 1.0
N N39 1 0.000 0.067 0.912 1.0
N N40 1 0.000 0.761 0.140 1.0
N N41 1 0.000 0.239 0.860 1.0
N N42 1 0.000 0.737 0.278 1.0
N N43 1 0.000 0.263 0.722 1.0
N N44 1 0.000 0.613 0.058 1.0
N N45 1 0.000 0.387 0.942 1.0
N N46 1 0.000 0.588 0.192 1.0
N N47 1 0.000 0.412 0.808 1.0
N N48 1 0.000 0.573 0.330 1.0
N N49 1 0.000 0.427 0.670 1.0
N N50 1 0.000 0.405 0.272 1.0
N N51 1 0.000 0.595 0.728 1.0
N N52 1 0.000 0.433 0.412 1.0
N N53 1 0.000 0.567 0.588 1.0
N N54 1 0.000 0.288 0.499 1.0
N N55 1 0.000 0.712 0.501 1.0
N N56 1 0.000 0.261 0.360 1.0
N N57 1 0.000 0.739 0.640 1.0
N N58 1 0.000 0.237 0.222 1.0
N N59 1 0.000 0.763 0.778 1.0
N N60 1 0.000 0.073 0.170 1.0
N N61 1 0.000 0.927 0.830 1.0
N N62 1 0.000 0.088 0.308 1.0
N N63 1 0.000 0.912 0.692 1.0
N N64 1 0.000 0.113 0.442 1.0
N N65 1 0.000 0.887 0.558 1.0
N N66 1 0.000 0.137 0.574 1.0
N N67 1 0.000 0.863 0.426 1.0
N N68 1 0.000 0.788 0.001 1.0
N N69 1 0.000 0.212 0.999 1.0
N N70 1 0.000 0.363 0.074 1.0
N N71 1 0.000 0.637 0.926 1.0
[/CIF]
| true |
YMg | 3.103505 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.408
_cell_length_b 4.408
_cell_length_c 4.408
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg
_chemical_formula_sum 'Y1 Mg1'
_cell_volume 60.574
_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 0.500 0.500 0.500 1.0
Mg Mg1 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
Li2CuP6H20C2(N3O11)2 | 2.017923 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.628
_cell_length_b 9.346
_cell_length_c 9.574
_cell_angle_alpha 85.237
_cell_angle_beta 109.446
_cell_angle_gamma 108.044
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuP6H20C2(N3O11)2
_chemical_formula_sum 'Li2 Cu1 P6 H20 C2 N6 O22'
_cell_volume 611.804
_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 0.174 0.941 0.849 1.0
Li Li1 1 0.826 0.059 0.151 1.0
Cu Cu2 1 0.500 0.500 0.500 1.0
P P3 1 0.326 0.202 0.655 1.0
P P4 1 0.674 0.798 0.345 1.0
P P5 1 0.570 0.003 0.797 1.0
P P6 1 0.430 0.997 0.203 1.0
P P7 1 0.724 0.820 0.656 1.0
P P8 1 0.276 0.180 0.344 1.0
H H9 1 0.859 0.709 0.953 1.0
H H10 1 0.141 0.291 0.047 1.0
H H11 1 0.191 0.274 0.884 1.0
H H12 1 0.809 0.726 0.116 1.0
H H13 1 0.679 0.510 0.235 1.0
H H14 1 0.321 0.490 0.765 1.0
H H15 1 0.634 0.332 0.165 1.0
H H16 1 0.366 0.668 0.835 1.0
H H17 1 0.722 0.308 0.956 1.0
H H18 1 0.278 0.692 0.044 1.0
H H19 1 0.796 0.465 0.856 1.0
H H20 1 0.204 0.535 0.144 1.0
H H21 1 0.795 0.229 0.411 1.0
H H22 1 0.205 0.771 0.589 1.0
H H23 1 0.078 0.803 0.431 1.0
H H24 1 0.922 0.197 0.569 1.0
H H25 1 0.163 0.597 0.397 1.0
H H26 1 0.837 0.403 0.603 1.0
H H27 1 0.101 0.425 0.369 1.0
H H28 1 0.899 0.575 0.631 1.0
C C29 1 0.758 0.509 0.051 1.0
C C30 1 0.242 0.491 0.949 1.0
N N31 1 0.812 0.659 0.039 1.0
N N32 1 0.188 0.341 0.961 1.0
N N33 1 0.302 0.555 0.836 1.0
N N34 1 0.698 0.445 0.164 1.0
N N35 1 0.766 0.422 0.950 1.0
N N36 1 0.234 0.578 0.050 1.0
O O37 1 0.806 0.864 0.254 1.0
O O38 1 0.194 0.136 0.746 1.0
O O39 1 0.383 0.371 0.642 1.0
O O40 1 0.617 0.629 0.358 1.0
O O41 1 0.526 0.156 0.718 1.0
O O42 1 0.474 0.844 0.282 1.0
O O43 1 0.779 0.878 0.507 1.0
O O44 1 0.221 0.122 0.493 1.0
O O45 1 0.380 0.884 0.788 1.0
O O46 1 0.620 0.116 0.212 1.0
O O47 1 0.272 0.950 0.059 1.0
O O48 1 0.728 0.050 0.941 1.0
O O49 1 0.658 0.962 0.679 1.0
O O50 1 0.342 0.038 0.321 1.0
O O51 1 0.095 0.188 0.223 1.0
O O52 1 0.905 0.812 0.777 1.0
O O53 1 0.454 0.318 0.379 1.0
O O54 1 0.546 0.682 0.621 1.0
O O55 1 0.106 0.722 0.497 1.0
O O56 1 0.894 0.278 0.503 1.0
O O57 1 0.187 0.519 0.347 1.0
O O58 1 0.813 0.481 0.653 1.0
[/CIF]
| true |
SBr2O | 3.088732 | Pca2_1 | 29 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.117
_cell_length_b 11.799
_cell_length_c 18.404
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SBr2O
_chemical_formula_sum 'S8 Br16 O8'
_cell_volume 894.038
_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
S S0 1 0.628 0.238 0.184 1.0
S S1 1 0.122 0.483 0.519 1.0
S S2 1 0.122 0.017 0.019 1.0
S S3 1 0.878 0.983 0.519 1.0
S S4 1 0.372 0.762 0.684 1.0
S S5 1 0.372 0.738 0.184 1.0
S S6 1 0.628 0.262 0.684 1.0
S S7 1 0.878 0.517 0.019 1.0
Br Br8 1 0.868 0.411 0.204 1.0
Br Br9 1 0.132 0.589 0.704 1.0
Br Br10 1 0.132 0.911 0.204 1.0
Br Br11 1 0.868 0.089 0.704 1.0
Br Br12 1 0.502 0.193 0.300 1.0
Br Br13 1 0.498 0.807 0.800 1.0
Br Br14 1 0.498 0.693 0.300 1.0
Br Br15 1 0.502 0.307 0.800 1.0
Br Br16 1 0.012 0.943 0.402 1.0
Br Br17 1 0.988 0.057 0.902 1.0
Br Br18 1 0.988 0.443 0.402 1.0
Br Br19 1 0.012 0.557 0.902 1.0
Br Br20 1 0.636 0.156 0.501 1.0
Br Br21 1 0.364 0.844 0.001 1.0
Br Br22 1 0.364 0.656 0.501 1.0
Br Br23 1 0.636 0.344 0.001 1.0
O O24 1 0.880 0.339 0.661 1.0
O O25 1 0.120 0.661 0.161 1.0
O O26 1 0.120 0.839 0.661 1.0
O O27 1 0.880 0.161 0.161 1.0
O O28 1 0.375 0.096 0.040 1.0
O O29 1 0.375 0.404 0.540 1.0
O O30 1 0.625 0.596 0.040 1.0
O O31 1 0.625 0.904 0.540 1.0
[/CIF]
| false |
Ce3Sb5Pd6 | 9.003786 | Pmmn | 59 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.466
_cell_length_b 10.164
_cell_length_c 13.552
_cell_angle_alpha 89.996
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Sb5Pd6
_chemical_formula_sum 'Ce6 Sb10 Pd12'
_cell_volume 615.125
_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 0.000 0.247 0.328 1.0
Ce Ce1 1 0.500 0.753 0.828 1.0
Ce Ce2 1 0.500 0.753 0.172 1.0
Ce Ce3 1 0.000 0.242 1.000 1.0
Ce Ce4 1 0.500 0.758 0.500 1.0
Ce Ce5 1 0.000 0.247 0.672 1.0
Sb Sb6 1 0.000 0.521 0.128 1.0
Sb Sb7 1 0.000 0.864 0.335 1.0
Sb Sb8 1 0.000 0.832 0.000 1.0
Sb Sb9 1 0.500 0.479 0.372 1.0
Sb Sb10 1 0.500 0.168 0.500 1.0
Sb Sb11 1 0.000 0.521 0.872 1.0
Sb Sb12 1 0.500 0.479 0.628 1.0
Sb Sb13 1 0.000 0.864 0.665 1.0
Sb Sb14 1 0.500 0.136 0.165 1.0
Sb Sb15 1 0.500 0.136 0.835 1.0
Pd Pd16 1 0.000 0.992 0.159 1.0
Pd Pd17 1 0.500 0.008 0.341 1.0
Pd Pd18 1 0.500 0.393 0.182 1.0
Pd Pd19 1 0.500 0.517 1.000 1.0
Pd Pd20 1 0.000 0.483 0.500 1.0
Pd Pd21 1 0.000 0.607 0.318 1.0
Pd Pd22 1 0.000 0.607 0.682 1.0
Pd Pd23 1 0.500 0.986 1.000 1.0
Pd Pd24 1 0.000 0.992 0.841 1.0
Pd Pd25 1 0.500 0.393 0.818 1.0
Pd Pd26 1 0.000 0.014 0.500 1.0
Pd Pd27 1 0.500 0.008 0.659 1.0
[/CIF]
| false |
CaZnH10Br4O5 | 2.117896 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.433
_cell_length_b 10.693
_cell_length_c 12.546
_cell_angle_alpha 65.300
_cell_angle_beta 122.112
_cell_angle_gamma 120.589
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZnH10Br4O5
_chemical_formula_sum 'Ca2 Zn2 H20 Br8 O10'
_cell_volume 807.854
_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 0.063 0.878 0.755 1.0
Ca Ca1 1 0.937 0.122 0.245 1.0
Zn Zn2 1 0.852 0.970 0.821 1.0
Zn Zn3 1 0.148 0.030 0.179 1.0
H H4 1 0.667 0.705 0.789 1.0
H H5 1 0.333 0.295 0.211 1.0
H H6 1 0.724 0.422 0.008 1.0
H H7 1 0.276 0.578 0.992 1.0
H H8 1 0.802 0.658 0.563 1.0
H H9 1 0.198 0.342 0.437 1.0
H H10 1 0.965 0.800 0.520 1.0
H H11 1 0.035 0.200 0.480 1.0
H H12 1 0.506 0.007 0.774 1.0
H H13 1 0.494 0.993 0.226 1.0
H H14 1 0.327 0.991 0.629 1.0
H H15 1 0.673 0.009 0.371 1.0
H H16 1 0.212 0.601 0.711 1.0
H H17 1 0.788 0.399 0.289 1.0
H H18 1 0.344 0.658 0.340 1.0
H H19 1 0.656 0.342 0.660 1.0
H H20 1 0.231 0.121 0.881 1.0
H H21 1 0.769 0.879 0.119 1.0
H H22 1 0.240 0.972 0.061 1.0
H H23 1 0.760 0.028 0.939 1.0
Br Br24 1 0.714 0.312 0.965 1.0
Br Br25 1 0.286 0.688 0.035 1.0
Br Br26 1 0.833 0.081 0.581 1.0
Br Br27 1 0.167 0.919 0.419 1.0
Br Br28 1 0.680 0.403 0.542 1.0
Br Br29 1 0.320 0.597 0.458 1.0
Br Br30 1 0.290 0.495 0.817 1.0
Br Br31 1 0.710 0.505 0.183 1.0
O O32 1 0.808 0.770 0.821 1.0
O O33 1 0.192 0.230 0.179 1.0
O O34 1 0.906 0.754 0.584 1.0
O O35 1 0.094 0.246 0.416 1.0
O O36 1 0.347 0.980 0.716 1.0
O O37 1 0.653 0.020 0.284 1.0
O O38 1 0.281 0.954 0.155 1.0
O O39 1 0.719 0.046 0.845 1.0
O O40 1 0.151 0.016 0.893 1.0
O O41 1 0.849 0.984 0.107 1.0
[/CIF]
| false |
Ti2FeMo | 0.530704 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.607
_cell_length_b 10.607
_cell_length_c 10.607
_cell_angle_alpha 130.440
_cell_angle_beta 117.292
_cell_angle_gamma 83.848
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2FeMo
_chemical_formula_sum 'Ti2 Fe1 Mo1'
_cell_volume 774.471
_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 0.000 0.246 0.246 1.0
Ti Ti1 1 0.000 0.754 0.754 1.0
Fe Fe2 1 0.000 0.000 0.000 1.0
Mo Mo3 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
In11S16 | 4.546106 | P-4m2 | 115 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.708
_cell_length_b 7.708
_cell_length_c 10.918
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In11S16
_chemical_formula_sum 'In11 S16'
_cell_volume 648.727
_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
In In0 1 0.747 0.500 0.866 1.0
In In1 1 0.268 0.000 0.378 1.0
In In2 1 0.253 0.500 0.866 1.0
In In3 1 0.732 0.000 0.378 1.0
In In4 1 0.500 0.253 0.134 1.0
In In5 1 0.000 0.732 0.622 1.0
In In6 1 0.500 0.747 0.134 1.0
In In7 1 0.000 0.268 0.622 1.0
In In8 1 0.000 0.000 0.000 1.0
In In9 1 0.500 0.000 0.744 1.0
In In10 1 0.000 0.500 0.256 1.0
S S11 1 0.736 0.000 0.130 1.0
S S12 1 0.239 0.500 0.634 1.0
S S13 1 0.264 0.000 0.130 1.0
S S14 1 0.761 0.500 0.634 1.0
S S15 1 0.500 0.761 0.366 1.0
S S16 1 0.000 0.264 0.870 1.0
S S17 1 0.500 0.239 0.366 1.0
S S18 1 0.000 0.736 0.870 1.0
S S19 1 0.263 0.500 0.112 1.0
S S20 1 0.774 0.000 0.618 1.0
S S21 1 0.737 0.500 0.112 1.0
S S22 1 0.226 0.000 0.618 1.0
S S23 1 0.500 0.737 0.888 1.0
S S24 1 0.000 0.226 0.382 1.0
S S25 1 0.500 0.263 0.888 1.0
S S26 1 0.000 0.774 0.382 1.0
[/CIF]
| false |
K2In3AgSe6 | 4.575632 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.298
_cell_length_b 8.298
_cell_length_c 21.384
_cell_angle_alpha 84.274
_cell_angle_beta 84.274
_cell_angle_gamma 89.883
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2In3AgSe6
_chemical_formula_sum 'K8 In12 Ag4 Se24'
_cell_volume 1457.848
_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 0.895 0.795 0.917 1.0
K K1 1 0.205 0.105 0.583 1.0
K K2 1 0.105 0.205 0.083 1.0
K K3 1 0.795 0.895 0.417 1.0
K K4 1 0.393 0.747 0.917 1.0
K K5 1 0.253 0.607 0.583 1.0
K K6 1 0.607 0.253 0.083 1.0
K K7 1 0.747 0.393 0.417 1.0
In In8 1 0.278 0.152 0.388 1.0
In In9 1 0.848 0.722 0.112 1.0
In In10 1 0.722 0.848 0.612 1.0
In In11 1 0.152 0.278 0.888 1.0
In In12 1 0.279 0.651 0.389 1.0
In In13 1 0.349 0.721 0.111 1.0
In In14 1 0.721 0.349 0.611 1.0
In In15 1 0.651 0.279 0.889 1.0
In In16 1 0.067 0.439 0.250 1.0
In In17 1 0.561 0.933 0.250 1.0
In In18 1 0.933 0.561 0.750 1.0
In In19 1 0.439 0.067 0.750 1.0
Ag Ag20 1 0.562 0.438 0.250 1.0
Ag Ag21 1 0.438 0.562 0.750 1.0
Ag Ag22 1 0.065 0.935 0.250 1.0
Ag Ag23 1 0.935 0.065 0.750 1.0
Se Se24 1 0.305 0.382 0.461 1.0
Se Se25 1 0.618 0.695 0.039 1.0
Se Se26 1 0.695 0.618 0.539 1.0
Se Se27 1 0.382 0.305 0.961 1.0
Se Se28 1 0.214 0.882 0.461 1.0
Se Se29 1 0.118 0.786 0.039 1.0
Se Se30 1 0.786 0.118 0.539 1.0
Se Se31 1 0.882 0.214 0.961 1.0
Se Se32 1 0.175 0.027 0.825 1.0
Se Se33 1 0.973 0.825 0.675 1.0
Se Se34 1 0.825 0.973 0.175 1.0
Se Se35 1 0.027 0.175 0.325 1.0
Se Se36 1 0.439 0.841 0.675 1.0
Se Se37 1 0.159 0.561 0.825 1.0
Se Se38 1 0.561 0.159 0.325 1.0
Se Se39 1 0.841 0.439 0.175 1.0
Se Se40 1 0.662 0.027 0.826 1.0
Se Se41 1 0.973 0.338 0.674 1.0
Se Se42 1 0.338 0.973 0.174 1.0
Se Se43 1 0.027 0.662 0.326 1.0
Se Se44 1 0.437 0.329 0.674 1.0
Se Se45 1 0.671 0.563 0.826 1.0
Se Se46 1 0.563 0.671 0.326 1.0
Se Se47 1 0.329 0.437 0.174 1.0
[/CIF]
| false |
Li3MnV(PO4)3 | 3.298472 | R-3 | 148 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.227
_cell_length_b 10.227
_cell_length_c 10.227
_cell_angle_alpha 109.294
_cell_angle_beta 109.294
_cell_angle_gamma 109.294
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnV(PO4)3
_chemical_formula_sum 'Li12 Mn4 V4 P12 O48'
_cell_volume 828.875
_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
Li Li0 1 0.624 0.873 0.250 1.0
Li Li1 1 0.380 0.256 0.129 1.0
Li Li2 1 0.750 0.376 0.127 1.0
Li Li3 1 0.873 0.250 0.624 1.0
Li Li4 1 0.256 0.129 0.380 1.0
Li Li5 1 0.129 0.380 0.256 1.0
Li Li6 1 0.871 0.620 0.744 1.0
Li Li7 1 0.744 0.871 0.620 1.0
Li Li8 1 0.127 0.750 0.376 1.0
Li Li9 1 0.250 0.624 0.873 1.0
Li Li10 1 0.620 0.744 0.871 1.0
Li Li11 1 0.376 0.127 0.750 1.0
Mn Mn12 1 0.500 0.500 0.000 1.0
Mn Mn13 1 0.000 0.500 0.500 1.0
Mn Mn14 1 0.500 0.500 0.500 1.0
Mn Mn15 1 0.500 0.000 0.500 1.0
V V16 1 0.500 0.000 0.000 1.0
V V17 1 0.000 0.000 0.000 1.0
V V18 1 0.000 0.500 0.000 1.0
V V19 1 0.000 0.000 0.500 1.0
P P20 1 0.245 0.872 0.121 1.0
P P21 1 0.879 0.755 0.128 1.0
P P22 1 0.624 0.246 0.373 1.0
P P23 1 0.872 0.121 0.245 1.0
P P24 1 0.373 0.624 0.246 1.0
P P25 1 0.754 0.627 0.376 1.0
P P26 1 0.246 0.373 0.624 1.0
P P27 1 0.128 0.879 0.755 1.0
P P28 1 0.627 0.376 0.754 1.0
P P29 1 0.376 0.754 0.627 1.0
P P30 1 0.121 0.245 0.872 1.0
P P31 1 0.755 0.128 0.879 1.0
O O32 1 0.410 0.619 0.107 1.0
O O33 1 0.199 0.003 0.108 1.0
O O34 1 0.108 0.199 0.003 1.0
O O35 1 0.386 0.885 0.089 1.0
O O36 1 0.708 0.716 0.091 1.0
O O37 1 0.701 0.990 0.109 1.0
O O38 1 0.595 0.207 0.202 1.0
O O39 1 0.619 0.107 0.410 1.0
O O40 1 0.490 0.283 0.378 1.0
O O41 1 0.378 0.490 0.283 1.0
O O42 1 0.010 0.891 0.299 1.0
O O43 1 0.891 0.299 0.010 1.0
O O44 1 0.615 0.497 0.203 1.0
O O45 1 0.003 0.108 0.199 1.0
O O46 1 0.885 0.089 0.386 1.0
O O47 1 0.909 0.292 0.284 1.0
O O48 1 0.284 0.909 0.292 1.0
O O49 1 0.911 0.614 0.115 1.0
O O50 1 0.797 0.385 0.503 1.0
O O51 1 0.503 0.797 0.385 1.0
O O52 1 0.717 0.622 0.510 1.0
O O53 1 0.893 0.590 0.381 1.0
O O54 1 0.207 0.202 0.595 1.0
O O55 1 0.202 0.595 0.207 1.0
O O56 1 0.798 0.405 0.793 1.0
O O57 1 0.793 0.798 0.405 1.0
O O58 1 0.107 0.410 0.619 1.0
O O59 1 0.283 0.378 0.490 1.0
O O60 1 0.497 0.203 0.615 1.0
O O61 1 0.203 0.615 0.497 1.0
O O62 1 0.089 0.386 0.885 1.0
O O63 1 0.716 0.091 0.708 1.0
O O64 1 0.091 0.708 0.716 1.0
O O65 1 0.115 0.911 0.614 1.0
O O66 1 0.997 0.892 0.801 1.0
O O67 1 0.385 0.503 0.797 1.0
O O68 1 0.109 0.701 0.990 1.0
O O69 1 0.990 0.109 0.701 1.0
O O70 1 0.622 0.510 0.717 1.0
O O71 1 0.510 0.717 0.622 1.0
O O72 1 0.381 0.893 0.590 1.0
O O73 1 0.405 0.793 0.798 1.0
O O74 1 0.299 0.010 0.891 1.0
O O75 1 0.292 0.284 0.909 1.0
O O76 1 0.614 0.115 0.911 1.0
O O77 1 0.892 0.801 0.997 1.0
O O78 1 0.801 0.997 0.892 1.0
O O79 1 0.590 0.381 0.893 1.0
[/CIF]
| true |
Mo3W(SeS3)2 | 4.183811 | P3m1 | 156 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.221
_cell_length_b 3.221
_cell_length_c 36.307
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS3)2
_chemical_formula_sum 'Mo3 W1 Se2 S6'
_cell_volume 326.237
_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 0.333 0.667 0.094 1.0
Mo Mo1 1 0.333 0.667 0.470 1.0
Mo Mo2 1 0.667 0.333 0.282 1.0
W W3 1 0.667 0.333 0.658 1.0
Se Se4 1 0.667 0.333 0.047 1.0
Se Se5 1 0.667 0.333 0.141 1.0
S S6 1 0.333 0.667 0.325 1.0
S S7 1 0.333 0.667 0.701 1.0
S S8 1 0.667 0.333 0.427 1.0
S S9 1 0.667 0.333 0.512 1.0
S S10 1 0.333 0.667 0.239 1.0
S S11 1 0.333 0.667 0.615 1.0
[/CIF]
| false |
LiFe2(BO3)2 | 3.243704 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.242
_cell_length_b 9.059
_cell_length_c 11.395
_cell_angle_alpha 113.069
_cell_angle_beta 102.576
_cell_angle_gamma 89.895
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe2(BO3)2
_chemical_formula_sum 'Li4 Fe8 B8 O24'
_cell_volume 483.770
_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
Li Li0 1 0.272 0.272 0.883 1.0
Li Li1 1 0.487 0.509 0.663 1.0
Li Li2 1 0.255 0.243 0.154 1.0
Li Li3 1 0.530 0.536 0.405 1.0
Fe Fe4 1 0.023 0.341 0.384 1.0
Fe Fe5 1 0.261 0.927 0.876 1.0
Fe Fe6 1 0.490 0.152 0.632 1.0
Fe Fe7 1 0.251 0.571 0.130 1.0
Fe Fe8 1 0.768 0.453 0.891 1.0
Fe Fe9 1 0.520 0.856 0.374 1.0
Fe Fe10 1 0.971 0.661 0.631 1.0
Fe Fe11 1 0.734 0.059 0.130 1.0
B B12 1 0.014 0.684 0.376 1.0
B B13 1 0.267 0.603 0.873 1.0
B B14 1 0.467 0.812 0.623 1.0
B B15 1 0.229 0.903 0.131 1.0
B B16 1 0.528 0.186 0.377 1.0
B B17 1 0.767 0.105 0.881 1.0
B B18 1 0.994 0.322 0.636 1.0
B B19 1 0.738 0.385 0.126 1.0
O O20 1 0.031 0.099 0.887 1.0
O O21 1 0.114 0.719 0.848 1.0
O O22 1 0.167 0.500 0.920 1.0
O O23 1 0.152 0.209 0.659 1.0
O O24 1 0.089 0.431 0.593 1.0
O O25 1 0.261 0.845 0.686 1.0
O O26 1 0.267 0.673 0.348 1.0
O O27 1 0.510 0.592 0.849 1.0
O O28 1 0.620 0.205 0.830 1.0
O O29 1 0.445 0.087 0.432 1.0
O O30 1 0.394 0.313 0.367 1.0
O O31 1 0.636 0.016 0.930 1.0
O O32 1 0.349 0.003 0.085 1.0
O O33 1 0.584 0.671 0.603 1.0
O O34 1 0.549 0.922 0.578 1.0
O O35 1 0.383 0.808 0.182 1.0
O O36 1 0.472 0.382 0.120 1.0
O O37 1 0.741 0.332 0.658 1.0
O O38 1 0.747 0.150 0.325 1.0
O O39 1 0.923 0.572 0.417 1.0
O O40 1 0.865 0.805 0.369 1.0
O O41 1 0.862 0.487 0.089 1.0
O O42 1 0.887 0.274 0.164 1.0
O O43 1 0.971 0.907 0.127 1.0
[/CIF]
| false |
Nb3Se4 | 6.332617 | P6_3/m | 176 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.157
_cell_length_b 10.157
_cell_length_c 3.490
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Se4
_chemical_formula_sum 'Nb6 Se8'
_cell_volume 311.811
_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 0.513 0.894 0.750 1.0
Nb Nb1 1 0.619 0.513 0.250 1.0
Nb Nb2 1 0.894 0.381 0.250 1.0
Nb Nb3 1 0.106 0.619 0.750 1.0
Nb Nb4 1 0.381 0.487 0.750 1.0
Nb Nb5 1 0.487 0.106 0.250 1.0
Se Se6 1 0.659 0.719 0.750 1.0
Se Se7 1 0.940 0.659 0.250 1.0
Se Se8 1 0.719 0.060 0.250 1.0
Se Se9 1 0.281 0.940 0.750 1.0
Se Se10 1 0.060 0.341 0.750 1.0
Se Se11 1 0.341 0.281 0.250 1.0
Se Se12 1 0.667 0.333 0.750 1.0
Se Se13 1 0.333 0.667 0.250 1.0
[/CIF]
| false |
Rb2MnS2 | 3.209928 | Ibam | 72 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.390
_cell_length_b 7.090
_cell_length_c 8.163
_cell_angle_alpha 115.729
_cell_angle_beta 113.040
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnS2
_chemical_formula_sum 'Rb4 Mn2 S4'
_cell_volume 300.046
_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
Rb Rb0 1 0.648 0.809 0.296 1.0
Rb Rb1 1 0.352 0.191 0.704 1.0
Rb Rb2 1 0.852 0.513 0.704 1.0
Rb Rb3 1 0.148 0.487 0.296 1.0
Mn Mn4 1 0.250 0.000 0.000 1.0
Mn Mn5 1 0.750 0.000 0.000 1.0
S S6 1 0.401 0.716 0.801 1.0
S S7 1 0.599 0.284 0.199 1.0
S S8 1 0.099 0.915 0.199 1.0
S S9 1 0.901 0.085 0.801 1.0
[/CIF]
| false |
LiFeSnO4 | 5.088798 | Pmc2_1 | 26 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.116
_cell_length_b 5.186
_cell_length_c 9.916
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeSnO4
_chemical_formula_sum 'Li2 Fe2 Sn2 O8'
_cell_volume 160.215
_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
Li Li0 1 0.500 0.221 0.941 1.0
Li Li1 1 0.500 0.779 0.441 1.0
Fe Fe2 1 0.500 0.244 0.351 1.0
Fe Fe3 1 0.500 0.756 0.851 1.0
Sn Sn4 1 0.000 0.269 0.634 1.0
Sn Sn5 1 0.000 0.731 0.134 1.0
O O6 1 0.000 0.042 0.458 1.0
O O7 1 0.000 0.450 0.284 1.0
O O8 1 0.000 0.958 0.958 1.0
O O9 1 0.000 0.550 0.784 1.0
O O10 1 0.500 0.456 0.532 1.0
O O11 1 0.500 0.932 0.229 1.0
O O12 1 0.500 0.068 0.729 1.0
O O13 1 0.500 0.544 0.032 1.0
[/CIF]
| false |
Mg30CoSnO32 | 3.730626 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.581
_cell_length_b 8.581
_cell_length_c 8.577
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg30CoSnO32
_chemical_formula_sum 'Mg30 Co1 Sn1 O32'
_cell_volume 631.511
_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
Mg Mg0 1 0.000 0.500 0.000 1.0
Mg Mg1 1 0.000 0.500 0.500 1.0
Mg Mg2 1 0.500 0.000 0.000 1.0
Mg Mg3 1 0.500 0.000 0.500 1.0
Mg Mg4 1 0.500 0.500 0.000 1.0
Mg Mg5 1 0.500 0.500 0.500 1.0
Mg Mg6 1 0.000 0.253 0.242 1.0
Mg Mg7 1 0.000 0.253 0.758 1.0
Mg Mg8 1 0.000 0.747 0.242 1.0
Mg Mg9 1 0.000 0.747 0.758 1.0
Mg Mg10 1 0.500 0.250 0.249 1.0
Mg Mg11 1 0.500 0.250 0.751 1.0
Mg Mg12 1 0.500 0.750 0.249 1.0
Mg Mg13 1 0.500 0.750 0.751 1.0
Mg Mg14 1 0.253 0.000 0.242 1.0
Mg Mg15 1 0.253 0.000 0.758 1.0
Mg Mg16 1 0.250 0.500 0.249 1.0
Mg Mg17 1 0.250 0.500 0.751 1.0
Mg Mg18 1 0.747 0.000 0.242 1.0
Mg Mg19 1 0.747 0.000 0.758 1.0
Mg Mg20 1 0.750 0.500 0.249 1.0
Mg Mg21 1 0.750 0.500 0.751 1.0
Mg Mg22 1 0.248 0.248 0.000 1.0
Mg Mg23 1 0.254 0.254 0.500 1.0
Mg Mg24 1 0.248 0.752 0.000 1.0
Mg Mg25 1 0.254 0.746 0.500 1.0
Mg Mg26 1 0.752 0.248 0.000 1.0
Mg Mg27 1 0.746 0.254 0.500 1.0
Mg Mg28 1 0.752 0.752 0.000 1.0
Mg Mg29 1 0.746 0.746 0.500 1.0
Co Co30 1 0.000 0.000 0.000 1.0
Sn Sn31 1 0.000 0.000 0.500 1.0
O O32 1 0.261 0.000 0.000 1.0
O O33 1 0.262 0.000 0.500 1.0
O O34 1 0.251 0.500 0.000 1.0
O O35 1 0.251 0.500 0.500 1.0
O O36 1 0.739 0.000 0.000 1.0
O O37 1 0.738 0.000 0.500 1.0
O O38 1 0.749 0.500 0.000 1.0
O O39 1 0.749 0.500 0.500 1.0
O O40 1 0.249 0.249 0.251 1.0
O O41 1 0.249 0.249 0.749 1.0
O O42 1 0.249 0.751 0.251 1.0
O O43 1 0.249 0.751 0.749 1.0
O O44 1 0.751 0.249 0.251 1.0
O O45 1 0.751 0.249 0.749 1.0
O O46 1 0.751 0.751 0.251 1.0
O O47 1 0.751 0.751 0.749 1.0
O O48 1 0.000 0.000 0.246 1.0
O O49 1 0.000 0.000 0.754 1.0
O O50 1 0.000 0.500 0.250 1.0
O O51 1 0.000 0.500 0.750 1.0
O O52 1 0.500 0.000 0.250 1.0
O O53 1 0.500 0.000 0.750 1.0
O O54 1 0.500 0.500 0.251 1.0
O O55 1 0.500 0.500 0.749 1.0
O O56 1 0.000 0.261 0.000 1.0
O O57 1 0.000 0.262 0.500 1.0
O O58 1 0.000 0.739 0.000 1.0
O O59 1 0.000 0.738 0.500 1.0
O O60 1 0.500 0.251 0.000 1.0
O O61 1 0.500 0.251 0.500 1.0
O O62 1 0.500 0.749 0.000 1.0
O O63 1 0.500 0.749 0.500 1.0
[/CIF]
| true |
KCO3 | 2.036152 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.319
_cell_length_b 4.494
_cell_length_c 7.777
_cell_angle_alpha 63.698
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCO3
_chemical_formula_sum 'K4 C4 O12'
_cell_volume 323.299
_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 0.814 0.572 0.085 1.0
K K1 1 0.186 0.428 0.915 1.0
K K2 1 0.314 0.428 0.415 1.0
K K3 1 0.686 0.572 0.585 1.0
C C4 1 0.548 0.174 0.212 1.0
C C5 1 0.452 0.826 0.788 1.0
C C6 1 0.048 0.826 0.288 1.0
C C7 1 0.952 0.174 0.712 1.0
O O8 1 0.582 0.290 0.330 1.0
O O9 1 0.418 0.710 0.670 1.0
O O10 1 0.082 0.710 0.170 1.0
O O11 1 0.918 0.290 0.830 1.0
O O12 1 0.429 0.146 0.179 1.0
O O13 1 0.571 0.854 0.821 1.0
O O14 1 0.929 0.854 0.321 1.0
O O15 1 0.071 0.146 0.679 1.0
O O16 1 0.638 0.080 0.133 1.0
O O17 1 0.362 0.920 0.867 1.0
O O18 1 0.138 0.920 0.367 1.0
O O19 1 0.862 0.080 0.633 1.0
[/CIF]
| false |
KMgNi2H3(SeO5)2 | 3.13439 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.853
_cell_length_b 5.821
_cell_length_c 9.370
_cell_angle_alpha 74.597
_cell_angle_beta 74.224
_cell_angle_gamma 61.215
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMgNi2H3(SeO5)2
_chemical_formula_sum 'K1 Mg1 Ni2 H3 Se2 O10'
_cell_volume 265.806
_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 0.468 0.473 0.520 1.0
Mg Mg1 1 0.026 0.025 0.123 1.0
Ni Ni2 1 0.030 0.560 0.953 1.0
Ni Ni3 1 0.559 0.034 0.954 1.0
H H4 1 0.803 0.798 0.667 1.0
H H5 1 0.274 0.287 0.188 1.0
H H6 1 0.623 0.621 0.854 1.0
Se Se7 1 0.835 0.831 0.396 1.0
Se Se8 1 0.077 0.077 0.756 1.0
O O9 1 0.886 0.875 0.565 1.0
O O10 1 0.194 0.192 0.588 1.0
O O11 1 0.153 0.714 0.301 1.0
O O12 1 0.722 0.151 0.305 1.0
O O13 1 0.742 0.227 0.782 1.0
O O14 1 0.225 0.741 0.782 1.0
O O15 1 0.721 0.722 0.842 1.0
O O16 1 0.241 0.245 0.104 1.0
O O17 1 0.855 0.859 0.060 1.0
O O18 1 0.163 0.164 0.890 1.0
[/CIF]
| false |
Ba2RuN3 | 5.902081 | Cmce | 64 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.678
_cell_length_b 11.933
_cell_length_c 13.137
_cell_angle_alpha 90.000
_cell_angle_beta 90.003
_cell_angle_gamma 153.315
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2RuN3
_chemical_formula_sum 'Ba8 Ru4 N12'
_cell_volume 470.126
_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
Ba Ba0 1 0.500 0.064 0.863 1.0
Ba Ba1 1 0.500 0.564 0.637 1.0
Ba Ba2 1 0.500 0.936 0.137 1.0
Ba Ba3 1 0.500 0.436 0.363 1.0
Ba Ba4 1 0.500 0.861 0.581 1.0
Ba Ba5 1 0.500 0.360 0.919 1.0
Ba Ba6 1 0.500 0.139 0.419 1.0
Ba Ba7 1 0.500 0.640 0.081 1.0
Ru Ru8 1 0.500 0.239 0.665 1.0
Ru Ru9 1 0.500 0.739 0.835 1.0
Ru Ru10 1 0.500 0.761 0.335 1.0
Ru Ru11 1 0.500 0.261 0.165 1.0
N N12 1 0.000 0.511 0.750 1.0
N N13 1 0.000 0.489 0.250 1.0
N N14 1 0.500 0.084 0.629 1.0
N N15 1 0.500 0.583 0.871 1.0
N N16 1 0.500 0.916 0.371 1.0
N N17 1 0.500 0.417 0.129 1.0
N N18 1 0.500 0.162 0.052 1.0
N N19 1 0.500 0.662 0.448 1.0
N N20 1 0.500 0.838 0.948 1.0
N N21 1 0.500 0.338 0.552 1.0
N N22 1 0.000 0.011 0.750 1.0
N N23 1 0.000 0.989 0.250 1.0
[/CIF]
| false |
Mg3Si4 | 2.449801 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.212
_cell_length_b 10.212
_cell_length_c 8.643
_cell_angle_alpha 89.875
_cell_angle_beta 89.875
_cell_angle_gamma 16.179
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si4
_chemical_formula_sum 'Mg6 Si8'
_cell_volume 251.144
_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 0.196 0.196 0.412 1.0
Mg Mg1 1 0.195 0.195 0.906 1.0
Mg Mg2 1 0.812 0.812 0.158 1.0
Mg Mg3 1 0.061 0.061 0.163 1.0
Mg Mg4 1 0.785 0.785 0.658 1.0
Mg Mg5 1 0.945 0.945 0.666 1.0
Si Si6 1 0.342 0.342 0.426 1.0
Si Si7 1 0.449 0.449 0.308 1.0
Si Si8 1 0.448 0.448 0.017 1.0
Si Si9 1 0.342 0.342 0.889 1.0
Si Si10 1 0.643 0.643 0.660 1.0
Si Si11 1 0.675 0.675 0.159 1.0
Si Si12 1 0.546 0.546 0.485 1.0
Si Si13 1 0.546 0.546 0.845 1.0
[/CIF]
| false |
Ta3TiB4 | 11.885814 | Pmm2 | 25 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.124
_cell_length_b 3.270
_cell_length_c 8.669
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3TiB4
_chemical_formula_sum 'Ta3 Ti1 B4'
_cell_volume 88.568
_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 0.000 0.500 0.645 1.0
Ta Ta1 1 0.500 0.500 0.351 1.0
Ta Ta2 1 0.500 0.000 0.857 1.0
Ti Ti3 1 0.000 0.000 0.145 1.0
B B4 1 0.000 0.000 0.438 1.0
B B5 1 0.000 0.500 0.945 1.0
B B6 1 0.500 0.500 0.061 1.0
B B7 1 0.500 0.000 0.558 1.0
[/CIF]
| false |
U3Ga2Si3 | 10.384595 | Fmm2 | 42 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.668
_cell_length_b 7.541
_cell_length_c 7.354
_cell_angle_alpha 61.957
_cell_angle_beta 60.220
_cell_angle_gamma 57.823
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Ga2Si3
_chemical_formula_sum 'U6 Ga4 Si6'
_cell_volume 299.913
_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 0.150 0.552 0.850 1.0
U U1 1 0.448 0.850 0.552 1.0
U U2 1 0.026 0.974 0.663 1.0
U U3 1 0.337 0.663 0.974 1.0
U U4 1 0.816 0.488 0.184 1.0
U U5 1 0.512 0.184 0.488 1.0
Ga Ga6 1 0.507 0.993 0.993 1.0
Ga Ga7 1 0.007 0.493 0.493 1.0
Ga Ga8 1 0.011 0.989 0.265 1.0
Ga Ga9 1 0.735 0.265 0.989 1.0
Si Si10 1 0.332 0.668 0.373 1.0
Si Si11 1 0.627 0.373 0.668 1.0
Si Si12 1 0.141 0.167 0.859 1.0
Si Si13 1 0.833 0.859 0.167 1.0
Si Si14 1 0.258 0.242 0.242 1.0
Si Si15 1 0.758 0.742 0.742 1.0
[/CIF]
| false |
CrBiO5 | 5.383814 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.825
_cell_length_b 5.745
_cell_length_c 7.472
_cell_angle_alpha 85.904
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrBiO5
_chemical_formula_sum 'Cr4 Bi4 O20'
_cell_volume 420.668
_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
Cr Cr0 1 0.586 0.725 0.166 1.0
Cr Cr1 1 0.086 0.275 0.334 1.0
Cr Cr2 1 0.414 0.275 0.834 1.0
Cr Cr3 1 0.914 0.725 0.666 1.0
Bi Bi4 1 0.177 0.834 0.009 1.0
Bi Bi5 1 0.677 0.166 0.491 1.0
Bi Bi6 1 0.823 0.166 0.991 1.0
Bi Bi7 1 0.323 0.834 0.509 1.0
O O8 1 0.157 0.524 0.252 1.0
O O9 1 0.657 0.476 0.248 1.0
O O10 1 0.843 0.476 0.748 1.0
O O11 1 0.343 0.524 0.752 1.0
O O12 1 0.092 0.266 0.549 1.0
O O13 1 0.592 0.734 0.951 1.0
O O14 1 0.908 0.734 0.451 1.0
O O15 1 0.408 0.266 0.049 1.0
O O16 1 0.181 0.036 0.276 1.0
O O17 1 0.681 0.964 0.224 1.0
O O18 1 0.819 0.964 0.724 1.0
O O19 1 0.319 0.036 0.776 1.0
O O20 1 0.921 0.256 0.271 1.0
O O21 1 0.421 0.744 0.229 1.0
O O22 1 0.079 0.744 0.729 1.0
O O23 1 0.579 0.256 0.771 1.0
O O24 1 0.051 0.160 0.956 1.0
O O25 1 0.551 0.840 0.544 1.0
O O26 1 0.949 0.840 0.044 1.0
O O27 1 0.449 0.160 0.456 1.0
[/CIF]
| false |
Nb2TlPS10 | 3.472405 | Pc | 7 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.744
_cell_length_b 7.258
_cell_length_c 13.186
_cell_angle_alpha 73.197
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2TlPS10
_chemical_formula_sum 'Nb4 Tl2 P2 S20'
_cell_volume 709.491
_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 0.444 0.316 0.841 1.0
Nb Nb1 1 0.556 0.316 0.341 1.0
Nb Nb2 1 0.438 0.323 0.130 1.0
Nb Nb3 1 0.562 0.323 0.630 1.0
Tl Tl4 1 0.993 0.738 0.392 1.0
Tl Tl5 1 0.007 0.738 0.892 1.0
P P6 1 0.107 0.172 0.009 1.0
P P7 1 0.893 0.172 0.509 1.0
S S8 1 0.893 0.363 0.599 1.0
S S9 1 0.639 0.068 0.527 1.0
S S10 1 0.341 0.385 0.476 1.0
S S11 1 0.391 0.055 0.751 1.0
S S12 1 0.624 0.576 0.175 1.0
S S13 1 0.639 0.069 0.803 1.0
S S14 1 0.361 0.069 0.303 1.0
S S15 1 0.106 0.316 0.849 1.0
S S16 1 0.077 0.974 0.554 1.0
S S17 1 0.361 0.068 0.027 1.0
S S18 1 0.376 0.576 0.675 1.0
S S19 1 0.452 0.570 0.946 1.0
S S20 1 0.107 0.363 0.099 1.0
S S21 1 0.627 0.576 0.718 1.0
S S22 1 0.373 0.576 0.218 1.0
S S23 1 0.659 0.385 0.976 1.0
S S24 1 0.609 0.055 0.251 1.0
S S25 1 0.894 0.316 0.349 1.0
S S26 1 0.548 0.570 0.446 1.0
S S27 1 0.923 0.974 0.054 1.0
[/CIF]
| false |
Li2MnFe(BO3)2 | 3.190428 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.158
_cell_length_b 6.029
_cell_length_c 9.143
_cell_angle_alpha 104.074
_cell_angle_beta 89.568
_cell_angle_gamma 113.215
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnFe(BO3)2
_chemical_formula_sum 'Li4 Mn2 Fe2 B4 O12'
_cell_volume 252.205
_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
Li Li0 1 0.258 0.680 0.190 1.0
Li Li1 1 0.742 0.320 0.810 1.0
Li Li2 1 0.749 0.667 0.685 1.0
Li Li3 1 0.251 0.333 0.315 1.0
Mn Mn4 1 0.713 0.236 0.126 1.0
Mn Mn5 1 0.287 0.765 0.874 1.0
Fe Fe6 1 0.793 0.767 0.374 1.0
Fe Fe7 1 0.206 0.232 0.626 1.0
B B8 1 0.772 0.739 0.040 1.0
B B9 1 0.228 0.262 0.960 1.0
B B10 1 0.273 0.740 0.538 1.0
B B11 1 0.727 0.260 0.462 1.0
O O12 1 0.558 0.827 0.067 1.0
O O13 1 0.442 0.174 0.933 1.0
O O14 1 0.054 0.824 0.565 1.0
O O15 1 0.946 0.176 0.435 1.0
O O16 1 0.369 0.708 0.396 1.0
O O17 1 0.631 0.292 0.604 1.0
O O18 1 0.886 0.686 0.158 1.0
O O19 1 0.114 0.314 0.842 1.0
O O20 1 0.383 0.678 0.654 1.0
O O21 1 0.617 0.321 0.346 1.0
O O22 1 0.141 0.304 0.104 1.0
O O23 1 0.859 0.696 0.896 1.0
[/CIF]
| false |
Ce2(CuSn)3 | 1.63853 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.324
_cell_length_b 6.324
_cell_length_c 20.957
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2(CuSn)3
_chemical_formula_sum 'Ce2 Cu3 Sn3'
_cell_volume 838.108
_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
Ce Ce0 1 0.500 0.500 0.757 1.0
Ce Ce1 1 0.500 0.500 0.243 1.0
Cu Cu2 1 0.500 0.500 0.118 1.0
Cu Cu3 1 0.500 0.500 0.882 1.0
Cu Cu4 1 0.500 0.500 0.500 1.0
Sn Sn5 1 0.500 0.500 0.382 1.0
Sn Sn6 1 0.500 0.500 0.618 1.0
Sn Sn7 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
TeMo6 | 9.172469 | Cmce | 64 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.297
_cell_length_b 9.297
_cell_length_c 5.337
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 146.501
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMo6
_chemical_formula_sum 'Te2 Mo12'
_cell_volume 254.622
_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 Te0 1 0.000 0.000 0.000 1.0
Te Te1 1 0.500 0.500 0.500 1.0
Mo Mo2 1 0.251 0.749 0.000 1.0
Mo Mo3 1 0.249 0.751 0.500 1.0
Mo Mo4 1 0.749 0.251 0.000 1.0
Mo Mo5 1 0.751 0.249 0.500 1.0
Mo Mo6 1 0.302 0.050 0.262 1.0
Mo Mo7 1 0.550 0.802 0.238 1.0
Mo Mo8 1 0.198 0.450 0.762 1.0
Mo Mo9 1 0.950 0.698 0.738 1.0
Mo Mo10 1 0.698 0.950 0.738 1.0
Mo Mo11 1 0.450 0.198 0.762 1.0
Mo Mo12 1 0.802 0.550 0.238 1.0
Mo Mo13 1 0.050 0.302 0.262 1.0
[/CIF]
| false |
HfMg6ZnO8 | 5.055228 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.995
_cell_length_b 4.348
_cell_length_c 4.348
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6ZnO8
_chemical_formula_sum 'Hf1 Mg6 Zn1 O8'
_cell_volume 170.062
_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
Hf Hf0 1 0.500 0.000 0.000 1.0
Mg Mg1 1 0.000 0.500 0.500 1.0
Mg Mg2 1 0.500 0.500 0.500 1.0
Mg Mg3 1 0.237 0.000 0.500 1.0
Mg Mg4 1 0.763 0.000 0.500 1.0
Mg Mg5 1 0.237 0.500 0.000 1.0
Mg Mg6 1 0.763 0.500 0.000 1.0
Zn Zn7 1 0.000 0.000 0.000 1.0
O O8 1 0.259 0.000 0.000 1.0
O O9 1 0.741 0.000 0.000 1.0
O O10 1 0.252 0.500 0.500 1.0
O O11 1 0.748 0.500 0.500 1.0
O O12 1 0.000 0.000 0.500 1.0
O O13 1 0.500 0.000 0.500 1.0
O O14 1 0.000 0.500 0.000 1.0
O O15 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
Ba2TmMgCu3O7 | 6.262128 | Pmm2 | 25 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.671
_cell_length_b 3.976
_cell_length_c 13.999
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TmMgCu3O7
_chemical_formula_sum 'Ba2 Tm1 Mg1 Cu3 O7'
_cell_volume 204.322
_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 0.500 0.500 0.262 1.0
Ba Ba1 1 0.500 0.500 0.791 1.0
Tm Tm2 1 0.500 0.500 0.521 1.0
Mg Mg3 1 0.500 0.000 0.072 1.0
Cu Cu4 1 0.000 0.000 0.637 1.0
Cu Cu5 1 0.000 0.000 0.409 1.0
Cu Cu6 1 0.000 0.000 0.937 1.0
O O7 1 0.500 0.000 0.389 1.0
O O8 1 0.000 0.000 0.797 1.0
O O9 1 0.500 0.000 0.595 1.0
O O10 1 0.000 0.500 0.413 1.0
O O11 1 0.000 0.500 0.621 1.0
O O12 1 0.000 0.000 0.157 1.0
O O13 1 0.000 0.500 0.972 1.0
[/CIF]
| false |
Lu3Sb5O12 | 7.41162 | I-43m | 217 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.172
_cell_length_b 9.172
_cell_length_c 9.172
_cell_angle_alpha 109.471
_cell_angle_beta 109.471
_cell_angle_gamma 109.471
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Sb5O12
_chemical_formula_sum 'Lu6 Sb10 O24'
_cell_volume 594.031
_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
Lu Lu0 1 0.750 0.250 0.500 1.0
Lu Lu1 1 0.750 0.500 0.250 1.0
Lu Lu2 1 0.500 0.250 0.750 1.0
Lu Lu3 1 0.500 0.750 0.250 1.0
Lu Lu4 1 0.250 0.750 0.500 1.0
Lu Lu5 1 0.250 0.500 0.750 1.0
Sb Sb6 1 0.521 0.000 0.000 1.0
Sb Sb7 1 0.282 0.000 0.282 1.0
Sb Sb8 1 0.282 0.282 0.000 1.0
Sb Sb9 1 0.718 0.000 0.718 1.0
Sb Sb10 1 0.718 0.718 0.000 1.0
Sb Sb11 1 0.000 0.521 0.000 1.0
Sb Sb12 1 0.000 0.000 0.521 1.0
Sb Sb13 1 0.479 0.479 0.479 1.0
Sb Sb14 1 0.000 0.282 0.282 1.0
Sb Sb15 1 0.000 0.718 0.718 1.0
O O16 1 0.481 0.000 0.202 1.0
O O17 1 0.481 0.202 0.000 1.0
O O18 1 0.702 0.498 0.000 1.0
O O19 1 0.702 0.000 0.498 1.0
O O20 1 0.796 0.298 0.298 1.0
O O21 1 0.502 0.502 0.204 1.0
O O22 1 0.502 0.204 0.502 1.0
O O23 1 0.498 0.702 0.000 1.0
O O24 1 0.498 0.000 0.702 1.0
O O25 1 0.721 0.519 0.519 1.0
O O26 1 0.798 0.279 0.798 1.0
O O27 1 0.798 0.798 0.279 1.0
O O28 1 0.202 0.481 0.000 1.0
O O29 1 0.202 0.000 0.481 1.0
O O30 1 0.519 0.721 0.519 1.0
O O31 1 0.519 0.519 0.721 1.0
O O32 1 0.000 0.481 0.202 1.0
O O33 1 0.000 0.202 0.481 1.0
O O34 1 0.298 0.796 0.298 1.0
O O35 1 0.298 0.298 0.796 1.0
O O36 1 0.204 0.502 0.502 1.0
O O37 1 0.000 0.702 0.498 1.0
O O38 1 0.000 0.498 0.702 1.0
O O39 1 0.279 0.798 0.798 1.0
[/CIF]
| false |
LiP4(Br3O)4 | 2.576877 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.814
_cell_length_b 9.934
_cell_length_c 11.015
_cell_angle_alpha 89.849
_cell_angle_beta 89.910
_cell_angle_gamma 94.342
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP4(Br3O)4
_chemical_formula_sum 'Li1 P4 Br12 O4'
_cell_volume 743.432
_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 0.513 0.989 0.246 1.0
P P1 1 0.378 0.311 0.246 1.0
P P2 1 0.611 0.690 0.745 1.0
P P3 1 0.900 0.188 0.745 1.0
P P4 1 0.097 0.810 0.245 1.0
Br Br5 1 0.801 0.656 0.588 1.0
Br Br6 1 0.887 0.007 0.246 1.0
Br Br7 1 0.324 0.840 0.414 1.0
Br Br8 1 0.707 0.152 0.904 1.0
Br Br9 1 0.198 0.348 0.405 1.0
Br Br10 1 0.798 0.658 0.904 1.0
Br Br11 1 0.389 0.517 0.746 1.0
Br Br12 1 0.704 0.149 0.588 1.0
Br Br13 1 0.094 0.021 0.745 1.0
Br Br14 1 0.199 0.349 0.087 1.0
Br Br15 1 0.324 0.843 0.076 1.0
Br Br16 1 0.620 0.468 0.246 1.0
O O17 1 0.527 0.822 0.744 1.0
O O18 1 0.007 0.323 0.743 1.0
O O19 1 0.448 0.172 0.247 1.0
O O20 1 0.985 0.676 0.245 1.0
[/CIF]
| false |
TiMnGe | 6.722939 | Ima2 | 46 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.434
_cell_length_b 7.296
_cell_length_c 7.371
_cell_angle_alpha 119.665
_cell_angle_beta 115.875
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMnGe
_chemical_formula_sum 'Ti6 Mn6 Ge6'
_cell_volume 260.005
_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
Ti Ti0 1 0.894 0.948 0.395 1.0
Ti Ti1 1 0.498 0.052 0.605 1.0
Ti Ti2 1 0.509 0.521 0.543 1.0
Ti Ti3 1 0.966 0.479 0.457 1.0
Ti Ti4 1 0.085 0.749 0.998 1.0
Ti Ti5 1 0.087 0.251 0.002 1.0
Mn Mn6 1 0.263 0.919 0.758 1.0
Mn Mn7 1 0.505 0.081 0.242 1.0
Mn Mn8 1 0.263 0.339 0.758 1.0
Mn Mn9 1 0.505 0.661 0.242 1.0
Mn Mn10 1 0.740 0.500 0.000 1.0
Mn Mn11 1 0.740 0.000 0.000 1.0
Ge Ge12 1 0.172 0.672 0.333 1.0
Ge Ge13 1 0.839 0.328 0.667 1.0
Ge Ge14 1 0.172 0.161 0.333 1.0
Ge Ge15 1 0.839 0.839 0.667 1.0
Ge Ge16 1 0.456 0.714 0.927 1.0
Ge Ge17 1 0.529 0.286 0.073 1.0
[/CIF]
| false |
Na3Fe2Mo5O16 | 4.362195 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.123
_cell_length_b 6.123
_cell_length_c 10.743
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Fe2Mo5O16
_chemical_formula_sum 'Na3 Fe2 Mo5 O16'
_cell_volume 348.823
_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 0.000 0.000 0.298 1.0
Fe Fe1 1 0.000 0.000 0.702 1.0
Mo Mo2 1 0.333 0.667 0.855 1.0
Mo Mo3 1 0.000 0.500 0.500 1.0
Mo Mo4 1 0.667 0.333 0.145 1.0
Mo Mo5 1 0.500 0.000 0.500 1.0
Mo Mo6 1 0.500 0.500 0.500 1.0
Na Na7 1 0.667 0.333 0.773 1.0
Na Na8 1 0.333 0.667 0.227 1.0
Na Na9 1 0.000 0.000 0.000 1.0
O O10 1 0.671 0.836 0.819 1.0
O O11 1 0.329 0.164 0.181 1.0
O O12 1 0.836 0.164 0.181 1.0
O O13 1 0.347 0.174 0.604 1.0
O O14 1 0.826 0.653 0.604 1.0
O O15 1 0.164 0.836 0.819 1.0
O O16 1 0.667 0.333 0.981 1.0
O O17 1 0.164 0.329 0.819 1.0
O O18 1 0.826 0.174 0.604 1.0
O O19 1 0.333 0.667 0.607 1.0
O O20 1 0.174 0.347 0.396 1.0
O O21 1 0.333 0.667 0.019 1.0
O O22 1 0.667 0.333 0.393 1.0
O O23 1 0.174 0.826 0.396 1.0
O O24 1 0.653 0.826 0.396 1.0
O O25 1 0.836 0.671 0.181 1.0
[/CIF]
| false |
Re(RhO3)2 | 8.411168 | P4_2/mnm | 136 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.557
_cell_length_b 4.557
_cell_length_c 9.278
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re(RhO3)2
_chemical_formula_sum 'Re2 Rh4 O12'
_cell_volume 192.688
_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
Re Re0 1 0.000 0.000 0.000 1.0
Re Re1 1 0.500 0.500 0.500 1.0
Rh Rh2 1 0.000 0.000 0.333 1.0
Rh Rh3 1 0.000 0.000 0.667 1.0
Rh Rh4 1 0.500 0.500 0.833 1.0
Rh Rh5 1 0.500 0.500 0.167 1.0
O O6 1 0.299 0.299 0.000 1.0
O O7 1 0.701 0.701 0.000 1.0
O O8 1 0.201 0.799 0.500 1.0
O O9 1 0.799 0.201 0.500 1.0
O O10 1 0.309 0.309 0.341 1.0
O O11 1 0.691 0.691 0.659 1.0
O O12 1 0.691 0.691 0.341 1.0
O O13 1 0.191 0.809 0.841 1.0
O O14 1 0.191 0.809 0.159 1.0
O O15 1 0.309 0.309 0.659 1.0
O O16 1 0.809 0.191 0.159 1.0
O O17 1 0.809 0.191 0.841 1.0
[/CIF]
| false |
Fe3OF5 | 4.164025 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.316
_cell_length_b 5.796
_cell_length_c 5.796
_cell_angle_alpha 74.146
_cell_angle_beta 74.153
_cell_angle_gamma 74.153
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3OF5
_chemical_formula_sum 'Fe6 O2 F10'
_cell_volume 222.143
_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
Fe Fe0 1 0.836 0.671 0.671 1.0
Fe Fe1 1 0.667 0.333 0.333 1.0
Fe Fe2 1 0.321 0.646 0.646 1.0
Fe Fe3 1 0.167 0.333 0.333 1.0
Fe Fe4 1 0.497 0.996 0.996 1.0
Fe Fe5 1 0.012 0.021 0.021 1.0
O O6 1 0.950 0.252 0.252 1.0
O O7 1 0.383 0.415 0.415 1.0
F F8 1 0.667 0.036 0.631 1.0
F F9 1 0.317 0.357 0.979 1.0
F F10 1 0.309 0.881 0.881 1.0
F F11 1 0.641 0.560 0.560 1.0
F F12 1 0.024 0.786 0.786 1.0
F F13 1 0.692 0.107 0.107 1.0
F F14 1 0.317 0.979 0.357 1.0
F F15 1 0.667 0.631 0.036 1.0
F F16 1 0.016 0.309 0.688 1.0
F F17 1 0.016 0.688 0.309 1.0
[/CIF]
| false |
Mg6AlBiO8 | 4.589415 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.486
_cell_length_b 4.410
_cell_length_c 4.410
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6AlBiO8
_chemical_formula_sum 'Mg6 Al1 Bi1 O8'
_cell_volume 184.451
_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
Mg Mg0 1 0.000 0.500 0.500 1.0
Mg Mg1 1 0.500 0.500 0.500 1.0
Mg Mg2 1 0.237 0.000 0.500 1.0
Mg Mg3 1 0.763 0.000 0.500 1.0
Mg Mg4 1 0.237 0.500 0.000 1.0
Mg Mg5 1 0.763 0.500 0.000 1.0
Al Al6 1 0.000 0.000 0.000 1.0
Bi Bi7 1 0.500 0.000 0.000 1.0
O O8 1 0.187 0.000 0.000 1.0
O O9 1 0.813 0.000 0.000 1.0
O O10 1 0.249 0.500 0.500 1.0
O O11 1 0.751 0.500 0.500 1.0
O O12 1 0.000 0.000 0.500 1.0
O O13 1 0.500 0.000 0.500 1.0
O O14 1 0.000 0.500 0.000 1.0
O O15 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
VF5 | 2.348235 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.711
_cell_length_b 5.237
_cell_length_c 8.901
_cell_angle_alpha 65.784
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF5
_chemical_formula_sum 'V4 F20'
_cell_volume 412.784
_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
V V0 1 0.739 0.081 0.067 1.0
V V1 1 0.239 0.919 0.433 1.0
V V2 1 0.761 0.081 0.567 1.0
V V3 1 0.261 0.919 0.933 1.0
F F4 1 0.642 0.805 0.662 1.0
F F5 1 0.639 0.355 0.079 1.0
F F6 1 0.880 0.311 0.021 1.0
F F7 1 0.111 0.149 0.305 1.0
F F8 1 0.799 0.079 0.376 1.0
F F9 1 0.861 0.355 0.579 1.0
F F10 1 0.142 0.195 0.838 1.0
F F11 1 0.620 0.311 0.521 1.0
F F12 1 0.389 0.149 0.805 1.0
F F13 1 0.701 0.079 0.876 1.0
F F14 1 0.299 0.921 0.124 1.0
F F15 1 0.611 0.851 0.195 1.0
F F16 1 0.380 0.689 0.479 1.0
F F17 1 0.858 0.805 0.162 1.0
F F18 1 0.139 0.645 0.421 1.0
F F19 1 0.201 0.921 0.624 1.0
F F20 1 0.889 0.851 0.695 1.0
F F21 1 0.120 0.689 0.979 1.0
F F22 1 0.361 0.645 0.921 1.0
F F23 1 0.358 0.195 0.338 1.0
[/CIF]
| false |
Y3AlCoS7 | 3.921703 | P6_3 | 173 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.581
_cell_length_b 9.581
_cell_length_c 6.147
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3AlCoS7
_chemical_formula_sum 'Y6 Al2 Co2 S14'
_cell_volume 488.704
_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
Y Y0 1 0.777 0.151 0.225 1.0
Y Y1 1 0.374 0.223 0.225 1.0
Y Y2 1 0.849 0.626 0.225 1.0
Y Y3 1 0.223 0.849 0.725 1.0
Y Y4 1 0.626 0.777 0.725 1.0
Y Y5 1 0.151 0.374 0.725 1.0
Al Al6 1 0.667 0.333 0.649 1.0
Al Al7 1 0.333 0.667 0.149 1.0
Co Co8 1 0.000 0.000 0.068 1.0
Co Co9 1 0.000 0.000 0.568 1.0
S S10 1 0.872 0.094 0.823 1.0
S S11 1 0.222 0.128 0.823 1.0
S S12 1 0.906 0.778 0.823 1.0
S S13 1 0.128 0.906 0.323 1.0
S S14 1 0.778 0.872 0.323 1.0
S S15 1 0.094 0.222 0.323 1.0
S S16 1 0.910 0.428 0.496 1.0
S S17 1 0.518 0.090 0.496 1.0
S S18 1 0.572 0.482 0.496 1.0
S S19 1 0.090 0.572 0.996 1.0
S S20 1 0.482 0.910 0.996 1.0
S S21 1 0.428 0.518 0.996 1.0
S S22 1 0.667 0.333 0.014 1.0
S S23 1 0.333 0.667 0.514 1.0
[/CIF]
| false |
Fe14O15 | 5.535763 | I4/m | 87 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.106
_cell_length_b 8.106
_cell_length_c 8.106
_cell_angle_alpha 129.828
_cell_angle_beta 129.828
_cell_angle_gamma 73.682
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe14O15
_chemical_formula_sum 'Fe14 O15'
_cell_volume 306.511
_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 0.801 0.385 0.186 1.0
Fe Fe1 1 0.615 0.801 0.416 1.0
Fe Fe2 1 0.199 0.615 0.814 1.0
Fe Fe3 1 0.385 0.199 0.584 1.0
Fe Fe4 1 0.541 0.930 0.802 1.0
Fe Fe5 1 0.338 0.338 0.000 1.0
Fe Fe6 1 0.930 0.127 0.388 1.0
Fe Fe7 1 0.739 0.541 0.612 1.0
Fe Fe8 1 0.127 0.739 0.198 1.0
Fe Fe9 1 0.070 0.873 0.612 1.0
Fe Fe10 1 0.662 0.662 0.000 1.0
Fe Fe11 1 0.261 0.459 0.388 1.0
Fe Fe12 1 0.873 0.261 0.802 1.0
Fe Fe13 1 0.459 0.070 0.198 1.0
O O14 1 0.500 0.500 0.000 1.0
O O15 1 0.676 0.112 0.788 1.0
O O16 1 0.888 0.676 0.565 1.0
O O17 1 0.112 0.324 0.435 1.0
O O18 1 0.324 0.888 0.212 1.0
O O19 1 0.818 0.818 0.000 1.0
O O20 1 0.632 0.241 0.202 1.0
O O21 1 0.241 0.039 0.609 1.0
O O22 1 0.430 0.632 0.391 1.0
O O23 1 0.039 0.430 0.798 1.0
O O24 1 0.570 0.368 0.609 1.0
O O25 1 0.759 0.961 0.391 1.0
O O26 1 0.368 0.759 0.798 1.0
O O27 1 0.182 0.182 0.000 1.0
O O28 1 0.961 0.570 0.202 1.0
[/CIF]
| false |
RbFeO2 | 4.038846 | Pbca | 61 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.828
_cell_length_b 11.726
_cell_length_c 16.684
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbFeO2
_chemical_formula_sum 'Rb16 Fe16 O32'
_cell_volume 1140.091
_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
Rb Rb0 1 0.300 0.239 0.815 1.0
Rb Rb1 1 0.800 0.261 0.185 1.0
Rb Rb2 1 0.248 0.511 0.438 1.0
Rb Rb3 1 0.752 0.011 0.062 1.0
Rb Rb4 1 0.248 0.989 0.938 1.0
Rb Rb5 1 0.748 0.511 0.062 1.0
Rb Rb6 1 0.800 0.239 0.685 1.0
Rb Rb7 1 0.200 0.739 0.815 1.0
Rb Rb8 1 0.252 0.011 0.438 1.0
Rb Rb9 1 0.200 0.761 0.315 1.0
Rb Rb10 1 0.748 0.989 0.562 1.0
Rb Rb11 1 0.700 0.739 0.685 1.0
Rb Rb12 1 0.700 0.761 0.185 1.0
Rb Rb13 1 0.300 0.261 0.315 1.0
Rb Rb14 1 0.752 0.489 0.562 1.0
Rb Rb15 1 0.252 0.489 0.938 1.0
Fe Fe16 1 0.215 0.739 0.564 1.0
Fe Fe17 1 0.215 0.761 0.064 1.0
Fe Fe18 1 0.285 0.261 0.064 1.0
Fe Fe19 1 0.755 0.494 0.811 1.0
Fe Fe20 1 0.245 0.506 0.189 1.0
Fe Fe21 1 0.245 0.994 0.689 1.0
Fe Fe22 1 0.285 0.239 0.564 1.0
Fe Fe23 1 0.785 0.239 0.936 1.0
Fe Fe24 1 0.745 0.994 0.811 1.0
Fe Fe25 1 0.785 0.261 0.436 1.0
Fe Fe26 1 0.755 0.006 0.311 1.0
Fe Fe27 1 0.715 0.761 0.436 1.0
Fe Fe28 1 0.745 0.506 0.311 1.0
Fe Fe29 1 0.255 0.494 0.689 1.0
Fe Fe30 1 0.715 0.739 0.936 1.0
Fe Fe31 1 0.255 0.006 0.189 1.0
O O32 1 0.807 0.158 0.348 1.0
O O33 1 0.058 0.020 0.781 1.0
O O34 1 0.693 0.658 0.348 1.0
O O35 1 0.832 0.902 0.396 1.0
O O36 1 0.918 0.710 0.519 1.0
O O37 1 0.668 0.098 0.896 1.0
O O38 1 0.582 0.210 0.519 1.0
O O39 1 0.942 0.980 0.219 1.0
O O40 1 0.693 0.842 0.848 1.0
O O41 1 0.918 0.790 0.019 1.0
O O42 1 0.942 0.520 0.719 1.0
O O43 1 0.193 0.658 0.152 1.0
O O44 1 0.168 0.098 0.604 1.0
O O45 1 0.558 0.480 0.219 1.0
O O46 1 0.582 0.290 0.019 1.0
O O47 1 0.832 0.598 0.896 1.0
O O48 1 0.168 0.402 0.104 1.0
O O49 1 0.442 0.520 0.781 1.0
O O50 1 0.418 0.790 0.481 1.0
O O51 1 0.058 0.480 0.281 1.0
O O52 1 0.418 0.710 0.981 1.0
O O53 1 0.442 0.980 0.281 1.0
O O54 1 0.332 0.902 0.104 1.0
O O55 1 0.668 0.402 0.396 1.0
O O56 1 0.307 0.158 0.152 1.0
O O57 1 0.307 0.342 0.652 1.0
O O58 1 0.332 0.598 0.604 1.0
O O59 1 0.193 0.842 0.652 1.0
O O60 1 0.082 0.210 0.981 1.0
O O61 1 0.807 0.342 0.848 1.0
O O62 1 0.082 0.290 0.481 1.0
O O63 1 0.558 0.020 0.719 1.0
[/CIF]
| true |
MgAlIr2 | 12.996773 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.286
_cell_length_b 4.286
_cell_length_c 4.286
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAlIr2
_chemical_formula_sum 'Mg1 Al1 Ir2'
_cell_volume 55.670
_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
Mg Mg0 1 0.750 0.750 0.750 1.0
Al Al1 1 0.250 0.250 0.250 1.0
Ir Ir2 1 0.000 0.000 0.000 1.0
Ir Ir3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
CaH2 | 1.960743 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.568
_cell_length_b 5.899
_cell_length_c 6.775
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaH2
_chemical_formula_sum 'Ca4 H8'
_cell_volume 142.596
_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 0.250 0.739 0.389 1.0
Ca Ca1 1 0.750 0.261 0.611 1.0
Ca Ca2 1 0.250 0.239 0.111 1.0
Ca Ca3 1 0.750 0.761 0.889 1.0
H H4 1 0.250 0.474 0.823 1.0
H H5 1 0.750 0.526 0.177 1.0
H H6 1 0.250 0.974 0.677 1.0
H H7 1 0.750 0.026 0.323 1.0
H H8 1 0.750 0.645 0.572 1.0
H H9 1 0.250 0.355 0.428 1.0
H H10 1 0.750 0.145 0.928 1.0
H H11 1 0.250 0.855 0.072 1.0
[/CIF]
| false |
ZnNiAs2O7 | 4.821606 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.506
_cell_length_b 7.173
_cell_length_c 9.544
_cell_angle_alpha 65.939
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNiAs2O7
_chemical_formula_sum 'Zn4 Ni4 As8 O28'
_cell_volume 531.666
_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 0.065 0.735 0.887 1.0
Zn Zn1 1 0.565 0.265 0.613 1.0
Zn Zn2 1 0.935 0.265 0.113 1.0
Zn Zn3 1 0.435 0.735 0.387 1.0
Ni Ni4 1 0.934 0.191 0.678 1.0
Ni Ni5 1 0.434 0.809 0.822 1.0
Ni Ni6 1 0.066 0.809 0.322 1.0
Ni Ni7 1 0.566 0.191 0.178 1.0
As As8 1 0.761 0.550 0.766 1.0
As As9 1 0.261 0.450 0.734 1.0
As As10 1 0.239 0.450 0.234 1.0
As As11 1 0.739 0.550 0.266 1.0
As As12 1 0.724 0.975 0.964 1.0
As As13 1 0.224 0.025 0.536 1.0
As As14 1 0.276 0.025 0.036 1.0
As As15 1 0.776 0.975 0.464 1.0
O O16 1 0.739 0.131 0.057 1.0
O O17 1 0.239 0.869 0.443 1.0
O O18 1 0.261 0.869 0.943 1.0
O O19 1 0.761 0.131 0.557 1.0
O O20 1 0.586 0.613 0.811 1.0
O O21 1 0.086 0.387 0.689 1.0
O O22 1 0.414 0.387 0.189 1.0
O O23 1 0.914 0.613 0.311 1.0
O O24 1 0.903 0.522 0.897 1.0
O O25 1 0.403 0.478 0.603 1.0
O O26 1 0.097 0.478 0.103 1.0
O O27 1 0.597 0.522 0.397 1.0
O O28 1 0.834 0.735 0.594 1.0
O O29 1 0.334 0.265 0.906 1.0
O O30 1 0.166 0.265 0.406 1.0
O O31 1 0.666 0.735 0.094 1.0
O O32 1 0.929 0.021 0.342 1.0
O O33 1 0.429 0.979 0.158 1.0
O O34 1 0.071 0.979 0.658 1.0
O O35 1 0.571 0.021 0.842 1.0
O O36 1 0.747 0.345 0.220 1.0
O O37 1 0.247 0.655 0.280 1.0
O O38 1 0.253 0.655 0.780 1.0
O O39 1 0.753 0.345 0.720 1.0
O O40 1 0.602 0.956 0.385 1.0
O O41 1 0.102 0.044 0.115 1.0
O O42 1 0.398 0.044 0.615 1.0
O O43 1 0.898 0.956 0.885 1.0
[/CIF]
| false |
LiMn2(P2O7)2 | 2.980142 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.659
_cell_length_b 9.704
_cell_length_c 11.219
_cell_angle_alpha 89.109
_cell_angle_beta 99.882
_cell_angle_gamma 89.750
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2(P2O7)2
_chemical_formula_sum 'Li4 Mn8 P16 O56'
_cell_volume 1035.734
_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
Li Li0 1 0.599 0.030 0.496 1.0
Li Li1 1 0.915 0.911 0.986 1.0
Li Li2 1 0.846 0.574 0.470 1.0
Li Li3 1 0.900 0.287 0.548 1.0
Mn Mn4 1 0.201 0.929 0.661 1.0
Mn Mn5 1 0.281 0.231 0.840 1.0
Mn Mn6 1 0.221 0.726 0.163 1.0
Mn Mn7 1 0.304 0.430 0.341 1.0
Mn Mn8 1 0.696 0.575 0.676 1.0
Mn Mn9 1 0.770 0.281 0.832 1.0
Mn Mn10 1 0.712 0.768 0.166 1.0
Mn Mn11 1 0.807 0.067 0.329 1.0
P P12 1 0.022 0.447 0.751 1.0
P P13 1 0.119 0.715 0.878 1.0
P P14 1 0.073 0.929 0.248 1.0
P P15 1 0.133 0.152 0.427 1.0
P P16 1 0.375 0.651 0.577 1.0
P P17 1 0.427 0.424 0.754 1.0
P P18 1 0.529 0.063 0.760 1.0
P P19 1 0.382 0.215 0.124 1.0
P P20 1 0.611 0.792 0.891 1.0
P P21 1 0.474 0.941 0.251 1.0
P P22 1 0.567 0.567 0.242 1.0
P P23 1 0.629 0.341 0.415 1.0
P P24 1 0.874 0.852 0.576 1.0
P P25 1 0.934 0.070 0.757 1.0
P P26 1 0.886 0.290 0.114 1.0
P P27 1 0.973 0.560 0.239 1.0
O O28 1 0.021 0.430 0.618 1.0
O O29 1 0.027 0.842 0.564 1.0
O O30 1 0.085 0.073 0.728 1.0
O O31 1 0.097 0.336 0.838 1.0
O O32 1 0.099 0.590 0.787 1.0
O O33 1 0.196 0.825 0.813 1.0
O O34 1 0.213 0.666 0.997 1.0
O O35 1 0.030 0.250 0.088 1.0
O O36 1 0.138 0.070 0.302 1.0
O O37 1 0.078 0.919 0.114 1.0
O O38 1 0.125 0.552 0.207 1.0
O O39 1 0.188 0.296 0.405 1.0
O O40 1 0.168 0.808 0.307 1.0
O O41 1 0.219 0.068 0.531 1.0
O O42 1 0.293 0.574 0.471 1.0
O O43 1 0.332 0.307 0.691 1.0
O O44 1 0.324 0.796 0.599 1.0
O O45 1 0.378 0.053 0.791 1.0
O O46 1 0.361 0.567 0.702 1.0
O O47 1 0.409 0.405 0.886 1.0
O O48 1 0.465 0.759 0.917 1.0
O O49 1 0.290 0.167 0.006 1.0
O O50 1 0.311 0.327 0.187 1.0
O O51 1 0.400 0.088 0.216 1.0
O O52 1 0.415 0.571 0.269 1.0
O O53 1 0.391 0.836 0.167 1.0
O O54 1 0.539 0.090 0.632 1.0
O O55 1 0.479 0.339 0.437 1.0
O O56 1 0.535 0.651 0.573 1.0
O O57 1 0.478 0.924 0.384 1.0
O O58 1 0.615 0.162 0.852 1.0
O O59 1 0.582 0.421 0.731 1.0
O O60 1 0.600 0.912 0.792 1.0
O O61 1 0.675 0.671 0.835 1.0
O O62 1 0.714 0.844 0.004 1.0
O O63 1 0.526 0.256 0.097 1.0
O O64 1 0.582 0.596 0.112 1.0
O O65 1 0.631 0.418 0.286 1.0
O O66 1 0.626 0.946 0.216 1.0
O O67 1 0.681 0.192 0.397 1.0
O O68 1 0.668 0.676 0.313 1.0
O O69 1 0.732 0.418 0.509 1.0
O O70 1 0.783 0.937 0.474 1.0
O O71 1 0.842 0.192 0.692 1.0
O O72 1 0.816 0.706 0.595 1.0
O O73 1 0.864 0.460 0.778 1.0
O O74 1 0.917 0.075 0.887 1.0
O O75 1 0.862 0.930 0.700 1.0
O O76 1 0.975 0.760 0.899 1.0
O O77 1 0.791 0.343 0.998 1.0
O O78 1 0.818 0.172 0.176 1.0
O O79 1 0.901 0.412 0.209 1.0
O O80 1 0.887 0.665 0.151 1.0
O O81 1 0.920 0.923 0.276 1.0
O O82 1 0.976 0.163 0.436 1.0
O O83 1 0.973 0.582 0.370 1.0
[/CIF]
| true |
NaSrCoBiO6 | 5.832291 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.760
_cell_length_b 5.760
_cell_length_c 5.760
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrCoBiO6
_chemical_formula_sum 'Na1 Sr1 Co1 Bi1 O6'
_cell_volume 135.103
_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 0.250 0.250 0.250 1.0
Sr Sr1 1 0.750 0.750 0.750 1.0
Co Co2 1 0.500 0.500 0.500 1.0
Bi Bi3 1 0.000 0.000 0.000 1.0
O O4 1 0.738 0.262 0.262 1.0
O O5 1 0.262 0.738 0.738 1.0
O O6 1 0.738 0.262 0.738 1.0
O O7 1 0.262 0.738 0.262 1.0
O O8 1 0.738 0.738 0.262 1.0
O O9 1 0.262 0.262 0.738 1.0
[/CIF]
| false |
B2H20C6N3Cl5 | 1.138189 | P3_121 | 152 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.367
_cell_length_b 10.367
_cell_length_c 31.330
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2H20C6N3Cl5
_chemical_formula_sum 'B12 H120 C36 N18 Cl30'
_cell_volume 2916.083
_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
B B0 1 0.301 0.613 0.437 1.0
B B1 1 0.387 0.688 0.771 1.0
B B2 1 0.312 0.699 0.104 1.0
B B3 1 0.699 0.312 0.229 1.0
B B4 1 0.688 0.387 0.563 1.0
B B5 1 0.613 0.301 0.896 1.0
B B6 1 0.395 0.716 0.392 1.0
B B7 1 0.284 0.679 0.725 1.0
B B8 1 0.321 0.605 0.058 1.0
B B9 1 0.605 0.321 0.275 1.0
B B10 1 0.679 0.284 0.608 1.0
B B11 1 0.716 0.395 0.942 1.0
H H12 1 0.166 0.920 0.440 1.0
H H13 1 0.080 0.246 0.773 1.0
H H14 1 0.754 0.834 0.107 1.0
H H15 1 0.834 0.754 0.227 1.0
H H16 1 0.246 0.080 0.560 1.0
H H17 1 0.920 0.166 0.893 1.0
H H18 1 0.069 0.824 0.394 1.0
H H19 1 0.176 0.245 0.727 1.0
H H20 1 0.755 0.931 0.061 1.0
H H21 1 0.931 0.755 0.273 1.0
H H22 1 0.245 0.176 0.606 1.0
H H23 1 0.824 0.069 0.939 1.0
H H24 1 0.560 0.822 0.517 1.0
H H25 1 0.178 0.738 0.850 1.0
H H26 1 0.262 0.440 0.184 1.0
H H27 1 0.440 0.262 0.150 1.0
H H28 1 0.738 0.178 0.483 1.0
H H29 1 0.822 0.560 0.816 1.0
H H30 1 0.579 0.858 0.460 1.0
H H31 1 0.142 0.721 0.794 1.0
H H32 1 0.279 0.421 0.127 1.0
H H33 1 0.421 0.279 0.206 1.0
H H34 1 0.721 0.142 0.540 1.0
H H35 1 0.858 0.579 0.873 1.0
H H36 1 0.578 0.698 0.480 1.0
H H37 1 0.302 0.880 0.814 1.0
H H38 1 0.120 0.422 0.147 1.0
H H39 1 0.422 0.120 0.186 1.0
H H40 1 0.880 0.302 0.520 1.0
H H41 1 0.698 0.578 0.853 1.0
H H42 1 0.263 0.532 0.528 1.0
H H43 1 0.468 0.731 0.861 1.0
H H44 1 0.269 0.737 0.195 1.0
H H45 1 0.737 0.269 0.139 1.0
H H46 1 0.731 0.468 0.472 1.0
H H47 1 0.532 0.263 0.805 1.0
H H48 1 0.179 0.640 0.515 1.0
H H49 1 0.360 0.538 0.848 1.0
H H50 1 0.462 0.821 0.182 1.0
H H51 1 0.821 0.462 0.152 1.0
H H52 1 0.538 0.360 0.485 1.0
H H53 1 0.640 0.179 0.818 1.0
H H54 1 0.348 0.722 0.545 1.0
H H55 1 0.278 0.626 0.879 1.0
H H56 1 0.374 0.652 0.212 1.0
H H57 1 0.652 0.374 0.121 1.0
H H58 1 0.626 0.278 0.455 1.0
H H59 1 0.722 0.348 0.788 1.0
H H60 1 0.323 0.454 0.330 1.0
H H61 1 0.546 0.869 0.663 1.0
H H62 1 0.131 0.677 0.996 1.0
H H63 1 0.677 0.131 0.337 1.0
H H64 1 0.869 0.546 0.670 1.0
H H65 1 0.454 0.323 0.004 1.0
H H66 1 0.159 0.462 0.316 1.0
H H67 1 0.538 0.697 0.650 1.0
H H68 1 0.303 0.841 0.983 1.0
H H69 1 0.841 0.303 0.350 1.0
H H70 1 0.697 0.538 0.684 1.0
H H71 1 0.462 0.159 0.017 1.0
H H72 1 0.192 0.428 0.371 1.0
H H73 1 0.572 0.764 0.704 1.0
H H74 1 0.236 0.808 0.038 1.0
H H75 1 0.808 0.236 0.296 1.0
H H76 1 0.764 0.572 0.629 1.0
H H77 1 0.428 0.192 0.962 1.0
H H78 1 0.441 0.713 0.291 1.0
H H79 1 0.287 0.727 0.625 1.0
H H80 1 0.273 0.559 0.958 1.0
H H81 1 0.559 0.273 0.375 1.0
H H82 1 0.727 0.287 0.709 1.0
H H83 1 0.713 0.441 0.042 1.0
H H84 1 0.412 0.853 0.317 1.0
H H85 1 0.147 0.559 0.650 1.0
H H86 1 0.441 0.588 0.983 1.0
H H87 1 0.588 0.441 0.350 1.0
H H88 1 0.559 0.147 0.683 1.0
H H89 1 0.853 0.412 0.017 1.0
H H90 1 0.261 0.698 0.290 1.0
H H91 1 0.302 0.563 0.623 1.0
H H92 1 0.437 0.739 0.957 1.0
H H93 1 0.739 0.437 0.377 1.0
H H94 1 0.563 0.302 0.710 1.0
H H95 1 0.698 0.261 0.043 1.0
H H96 1 0.957 0.910 0.470 1.0
H H97 1 0.090 0.046 0.803 1.0
H H98 1 0.954 0.043 0.137 1.0
H H99 1 0.043 0.954 0.197 1.0
H H100 1 0.046 0.090 0.530 1.0
H H101 1 0.910 0.957 0.863 1.0
H H102 1 0.910 0.728 0.454 1.0
H H103 1 0.272 0.182 0.787 1.0
H H104 1 0.818 0.090 0.121 1.0
H H105 1 0.090 0.818 0.213 1.0
H H106 1 0.182 0.272 0.546 1.0
H H107 1 0.728 0.910 0.879 1.0
H H108 1 0.852 0.832 0.422 1.0
H H109 1 0.168 0.020 0.755 1.0
H H110 1 0.980 0.148 0.088 1.0
H H111 1 0.148 0.981 0.245 1.0
H H112 1 0.019 0.168 0.578 1.0
H H113 1 0.832 0.852 0.912 1.0
H H114 1 0.019 0.036 0.383 1.0
H H115 1 0.964 0.983 0.716 1.0
H H116 1 0.017 0.981 0.050 1.0
H H117 1 0.981 0.017 0.284 1.0
H H118 1 0.983 0.964 0.617 1.0
H H119 1 0.036 0.019 0.950 1.0
H H120 1 0.196 0.059 0.369 1.0
H H121 1 0.941 0.136 0.702 1.0
H H122 1 0.864 0.804 0.036 1.0
H H123 1 0.804 0.864 0.298 1.0
H H124 1 0.136 0.941 0.631 1.0
H H125 1 0.059 0.196 0.964 1.0
H H126 1 0.175 0.136 0.418 1.0
H H127 1 0.864 0.039 0.752 1.0
H H128 1 0.961 0.825 0.085 1.0
H H129 1 0.825 0.961 0.248 1.0
H H130 1 0.039 0.864 0.582 1.0
H H131 1 0.136 0.175 0.915 1.0
C C132 1 0.531 0.772 0.485 1.0
C C133 1 0.228 0.759 0.818 1.0
C C134 1 0.241 0.469 0.152 1.0
C C135 1 0.469 0.241 0.182 1.0
C C136 1 0.759 0.228 0.515 1.0
C C137 1 0.772 0.531 0.848 1.0
C C138 1 0.285 0.645 0.519 1.0
C C139 1 0.355 0.640 0.853 1.0
C C140 1 0.360 0.715 0.186 1.0
C C141 1 0.715 0.360 0.147 1.0
C C142 1 0.640 0.355 0.481 1.0
C C143 1 0.645 0.285 0.814 1.0
C C144 1 0.243 0.488 0.341 1.0
C C145 1 0.512 0.755 0.675 1.0
C C146 1 0.245 0.757 0.008 1.0
C C147 1 0.757 0.245 0.325 1.0
C C148 1 0.755 0.512 0.659 1.0
C C149 1 0.488 0.243 0.992 1.0
C C150 1 0.361 0.734 0.309 1.0
C C151 1 0.266 0.627 0.643 1.0
C C152 1 0.373 0.639 0.976 1.0
C C153 1 0.639 0.373 0.357 1.0
C C154 1 0.627 0.266 0.691 1.0
C C155 1 0.734 0.361 0.024 1.0
C C156 1 0.940 0.839 0.442 1.0
C C157 1 0.161 0.101 0.776 1.0
C C158 1 0.899 0.060 0.109 1.0
C C159 1 0.060 0.899 0.224 1.0
C C160 1 0.101 0.161 0.558 1.0
C C161 1 0.839 0.940 0.891 1.0
C C162 1 0.121 0.044 0.396 1.0
C C163 1 0.956 0.077 0.729 1.0
C C164 1 0.923 0.879 0.062 1.0
C C165 1 0.879 0.923 0.271 1.0
C C166 1 0.077 0.956 0.604 1.0
C C167 1 0.044 0.121 0.938 1.0
N N168 1 0.371 0.687 0.481 1.0
N N169 1 0.313 0.684 0.814 1.0
N N170 1 0.316 0.629 0.147 1.0
N N171 1 0.629 0.316 0.186 1.0
N N172 1 0.684 0.313 0.519 1.0
N N173 1 0.687 0.371 0.853 1.0
N N174 1 0.323 0.647 0.348 1.0
N N175 1 0.353 0.676 0.682 1.0
N N176 1 0.324 0.677 0.015 1.0
N N177 1 0.677 0.324 0.318 1.0
N N178 1 0.676 0.353 0.652 1.0
N N179 1 0.647 0.323 0.985 1.0
N N180 1 0.081 0.901 0.418 1.0
N N181 1 0.099 0.180 0.751 1.0
N N182 1 0.820 0.919 0.085 1.0
N N183 1 0.919 0.820 0.249 1.0
N N184 1 0.180 0.099 0.582 1.0
N N185 1 0.901 0.081 0.915 1.0
Cl Cl186 1 0.312 0.433 0.443 1.0
Cl Cl187 1 0.567 0.879 0.776 1.0
Cl Cl188 1 0.121 0.688 0.110 1.0
Cl Cl189 1 0.688 0.121 0.224 1.0
Cl Cl190 1 0.879 0.567 0.557 1.0
Cl Cl191 1 0.433 0.312 0.890 1.0
Cl Cl192 1 0.100 0.560 0.436 1.0
Cl Cl193 1 0.440 0.540 0.769 1.0
Cl Cl194 1 0.460 0.900 0.103 1.0
Cl Cl195 1 0.900 0.460 0.231 1.0
Cl Cl196 1 0.540 0.440 0.564 1.0
Cl Cl197 1 0.560 0.100 0.897 1.0
Cl Cl198 1 0.584 0.725 0.383 1.0
Cl Cl199 1 0.275 0.859 0.716 1.0
Cl Cl200 1 0.141 0.416 0.050 1.0
Cl Cl201 1 0.416 0.141 0.284 1.0
Cl Cl202 1 0.859 0.275 0.617 1.0
Cl Cl203 1 0.725 0.584 0.950 1.0
Cl Cl204 1 0.430 0.911 0.396 1.0
Cl Cl205 1 0.089 0.519 0.729 1.0
Cl Cl206 1 0.481 0.570 0.062 1.0
Cl Cl207 1 0.570 0.481 0.271 1.0
Cl Cl208 1 0.519 0.089 0.604 1.0
Cl Cl209 1 0.911 0.430 0.938 1.0
Cl Cl210 1 0.276 1.000 0.500 1.0
Cl Cl211 1 0.000 0.276 0.833 1.0
Cl Cl212 1 0.724 0.724 0.167 1.0
Cl Cl213 1 0.000 0.718 0.333 1.0
Cl Cl214 1 0.282 0.282 0.667 1.0
Cl Cl215 1 0.718 1.000 0.000 1.0
[/CIF]
| true |
K3Nd | 1.863315 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.662
_cell_length_b 8.662
_cell_length_c 7.174
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Nd
_chemical_formula_sum 'K6 Nd2'
_cell_volume 466.150
_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 0.829 0.171 0.750 1.0
K K1 1 0.342 0.171 0.750 1.0
K K2 1 0.829 0.658 0.750 1.0
K K3 1 0.171 0.829 0.250 1.0
K K4 1 0.658 0.829 0.250 1.0
K K5 1 0.171 0.342 0.250 1.0
Nd Nd6 1 0.667 0.333 0.250 1.0
Nd Nd7 1 0.333 0.667 0.750 1.0
[/CIF]
| false |
CoP2O7 | 2.708364 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.473
_cell_length_b 9.709
_cell_length_c 10.642
_cell_angle_alpha 116.589
_cell_angle_beta 84.565
_cell_angle_gamma 107.098
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoP2O7
_chemical_formula_sum 'Co4 P8 O28'
_cell_volume 571.121
_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 0.724 0.872 0.221 1.0
Co Co1 1 0.625 0.247 0.246 1.0
Co Co2 1 0.276 0.128 0.779 1.0
Co Co3 1 0.375 0.753 0.754 1.0
P P4 1 0.889 0.851 0.697 1.0
P P5 1 0.079 0.391 0.791 1.0
P P6 1 0.111 0.149 0.303 1.0
P P7 1 0.921 0.609 0.209 1.0
P P8 1 0.697 0.223 0.964 1.0
P P9 1 0.582 0.854 0.456 1.0
P P10 1 0.418 0.146 0.544 1.0
P P11 1 0.303 0.777 0.036 1.0
O O12 1 0.364 0.259 0.584 1.0
O O13 1 1.000 0.005 0.714 1.0
O O14 1 0.052 0.755 0.719 1.0
O O15 1 0.119 0.229 0.825 1.0
O O16 1 0.383 0.721 0.936 1.0
O O17 1 0.925 0.352 0.913 1.0
O O18 1 0.279 0.515 0.802 1.0
O O19 1 0.961 0.448 0.647 1.0
O O20 1 0.881 0.771 0.175 1.0
O O21 1 0.721 0.485 0.198 1.0
O O22 1 0.694 0.750 0.789 1.0
O O23 1 0.258 0.938 0.950 1.0
O O24 1 0.617 0.279 0.064 1.0
O O25 1 0.447 0.759 0.162 1.0
O O26 1 0.798 0.912 0.536 1.0
O O27 1 0.948 0.245 0.281 1.0
O O28 1 0.000 0.995 0.286 1.0
O O29 1 0.202 0.088 0.464 1.0
O O30 1 0.636 0.741 0.416 1.0
O O31 1 0.597 0.212 0.437 1.0
O O32 1 0.554 0.998 0.316 1.0
O O33 1 0.036 0.543 0.350 1.0
O O34 1 0.306 0.250 0.211 1.0
O O35 1 0.446 0.002 0.684 1.0
O O36 1 0.075 0.648 0.087 1.0
O O37 1 0.742 0.062 0.050 1.0
O O38 1 0.403 0.788 0.563 1.0
O O39 1 0.556 0.234 0.833 1.0
[/CIF]
| false |
Na2CuO2 | 3.7322 | Cmc2_1 | 36 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.387
_cell_length_b 5.387
_cell_length_c 8.241
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 148.223
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CuO2
_chemical_formula_sum 'Na4 Cu2 O4'
_cell_volume 125.935
_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 0.147 0.853 0.332 1.0
Na Na1 1 0.394 0.606 0.151 1.0
Na Na2 1 0.853 0.147 0.832 1.0
Na Na3 1 0.606 0.394 0.651 1.0
Cu Cu4 1 0.122 0.878 0.997 1.0
Cu Cu5 1 0.878 0.122 0.497 1.0
O O6 1 0.275 0.725 0.597 1.0
O O7 1 0.517 0.483 0.909 1.0
O O8 1 0.483 0.517 0.409 1.0
O O9 1 0.725 0.275 0.097 1.0
[/CIF]
| false |
Eu2CoSi3 | 6.085541 | P-6m2 | 187 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.007
_cell_length_b 4.007
_cell_length_c 8.774
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 59.995
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2CoSi3
_chemical_formula_sum 'Eu2 Co1 Si3'
_cell_volume 122.003
_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
Eu Eu0 1 1.000 1.000 0.010 1.0
Eu Eu1 1 1.000 1.000 0.490 1.0
Co Co2 1 0.667 0.667 0.250 1.0
Si Si3 1 0.667 0.667 0.750 1.0
Si Si4 1 0.333 0.333 0.250 1.0
Si Si5 1 0.333 0.333 0.750 1.0
[/CIF]
| false |
Mn3(OF3)2 | 3.889729 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.784
_cell_length_b 5.530
_cell_length_c 10.072
_cell_angle_alpha 94.469
_cell_angle_beta 89.029
_cell_angle_gamma 87.586
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3(OF3)2
_chemical_formula_sum 'Mn6 O4 F12'
_cell_volume 265.366
_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 0.981 0.744 0.247 1.0
Mn Mn1 1 0.474 0.264 0.255 1.0
Mn Mn2 1 0.526 0.736 0.745 1.0
Mn Mn3 1 0.019 0.256 0.753 1.0
Mn Mn4 1 1.000 0.500 0.500 1.0
Mn Mn5 1 0.500 0.500 1.000 1.0
O O6 1 0.661 0.507 0.175 1.0
O O7 1 0.184 0.484 0.326 1.0
O O8 1 0.816 0.516 0.674 1.0
O O9 1 0.339 0.493 0.825 1.0
F F10 1 0.164 0.704 0.079 1.0
F F11 1 0.664 0.297 0.413 1.0
F F12 1 0.336 0.703 0.587 1.0
F F13 1 0.836 0.296 0.921 1.0
F F14 1 0.308 0.220 0.088 1.0
F F15 1 0.817 0.777 0.424 1.0
F F16 1 0.183 0.223 0.576 1.0
F F17 1 0.693 0.781 0.912 1.0
F F18 1 0.759 0.018 0.189 1.0
F F19 1 0.272 0.002 0.314 1.0
F F20 1 0.728 0.998 0.686 1.0
F F21 1 0.241 0.982 0.811 1.0
[/CIF]
| false |
CuH9C4NO6 | 1.461409 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.399
_cell_length_b 9.623
_cell_length_c 14.724
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH9C4NO6
_chemical_formula_sum 'Cu4 H36 C16 N4 O24'
_cell_volume 1048.373
_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 0.000 0.000 0.500 1.0
Cu Cu1 1 0.500 0.500 0.500 1.0
Cu Cu2 1 0.000 0.000 0.000 1.0
Cu Cu3 1 0.500 0.500 0.000 1.0
H H4 1 0.350 0.569 0.250 1.0
H H5 1 0.150 0.069 0.250 1.0
H H6 1 0.765 0.247 0.451 1.0
H H7 1 0.420 0.162 0.380 1.0
H H8 1 0.108 0.168 0.750 1.0
H H9 1 0.511 0.837 0.160 1.0
H H10 1 0.235 0.753 0.549 1.0
H H11 1 0.650 0.431 0.750 1.0
H H12 1 0.920 0.338 0.620 1.0
H H13 1 0.392 0.668 0.750 1.0
H H14 1 0.304 0.393 0.250 1.0
H H15 1 0.892 0.832 0.250 1.0
H H16 1 0.696 0.607 0.750 1.0
H H17 1 0.265 0.253 0.549 1.0
H H18 1 0.489 0.163 0.840 1.0
H H19 1 0.080 0.662 0.380 1.0
H H20 1 0.580 0.838 0.620 1.0
H H21 1 0.265 0.253 0.951 1.0
H H22 1 0.920 0.338 0.880 1.0
H H23 1 0.735 0.747 0.049 1.0
H H24 1 0.196 0.893 0.250 1.0
H H25 1 0.235 0.753 0.951 1.0
H H26 1 0.511 0.837 0.340 1.0
H H27 1 0.989 0.337 0.160 1.0
H H28 1 0.850 0.931 0.750 1.0
H H29 1 0.735 0.747 0.451 1.0
H H30 1 0.989 0.337 0.340 1.0
H H31 1 0.420 0.162 0.120 1.0
H H32 1 0.608 0.332 0.250 1.0
H H33 1 0.011 0.663 0.840 1.0
H H34 1 0.080 0.662 0.120 1.0
H H35 1 0.489 0.163 0.660 1.0
H H36 1 0.580 0.838 0.880 1.0
H H37 1 0.765 0.247 0.049 1.0
H H38 1 0.804 0.107 0.750 1.0
H H39 1 0.011 0.663 0.660 1.0
C C40 1 0.323 0.158 0.436 1.0
C C41 1 0.177 0.658 0.436 1.0
C C42 1 0.323 0.158 0.064 1.0
C C43 1 0.291 0.925 0.750 1.0
C C44 1 0.823 0.342 0.564 1.0
C C45 1 0.677 0.842 0.936 1.0
C C46 1 0.075 0.056 0.750 1.0
C C47 1 0.425 0.556 0.750 1.0
C C48 1 0.791 0.575 0.250 1.0
C C49 1 0.709 0.075 0.250 1.0
C C50 1 0.177 0.658 0.064 1.0
C C51 1 0.677 0.842 0.564 1.0
C C52 1 0.209 0.425 0.750 1.0
C C53 1 0.925 0.944 0.250 1.0
C C54 1 0.823 0.342 0.936 1.0
C C55 1 0.575 0.444 0.250 1.0
N N56 1 0.397 0.470 0.250 1.0
N N57 1 0.603 0.530 0.750 1.0
N N58 1 0.103 0.970 0.250 1.0
N N59 1 0.897 0.030 0.750 1.0
O O60 1 0.189 0.980 0.681 1.0
O O61 1 0.689 0.520 0.181 1.0
O O62 1 0.311 0.480 0.819 1.0
O O63 1 0.811 0.020 0.319 1.0
O O64 1 0.151 0.761 0.002 1.0
O O65 1 0.205 0.064 0.059 1.0
O O66 1 0.295 0.564 0.059 1.0
O O67 1 0.689 0.520 0.319 1.0
O O68 1 0.795 0.936 0.941 1.0
O O69 1 0.849 0.239 0.502 1.0
O O70 1 0.651 0.739 0.998 1.0
O O71 1 0.705 0.436 0.559 1.0
O O72 1 0.811 0.020 0.181 1.0
O O73 1 0.651 0.739 0.502 1.0
O O74 1 0.849 0.239 0.998 1.0
O O75 1 0.795 0.936 0.559 1.0
O O76 1 0.205 0.064 0.441 1.0
O O77 1 0.705 0.436 0.941 1.0
O O78 1 0.295 0.564 0.441 1.0
O O79 1 0.151 0.761 0.498 1.0
O O80 1 0.311 0.480 0.681 1.0
O O81 1 0.349 0.261 0.498 1.0
O O82 1 0.349 0.261 0.002 1.0
O O83 1 0.189 0.980 0.819 1.0
[/CIF]
| true |
MgP3H16C3NO12 | 1.83378 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.298
_cell_length_b 16.394
_cell_length_c 9.902
_cell_angle_alpha 90.000
_cell_angle_beta 115.734
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgP3H16C3NO12
_chemical_formula_sum 'Mg4 P12 H64 C12 N4 O48'
_cell_volume 1359.686
_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 0.538 0.710 0.670 1.0
Mg Mg1 1 0.462 0.210 0.830 1.0
Mg Mg2 1 0.462 0.290 0.330 1.0
Mg Mg3 1 0.538 0.790 0.170 1.0
P P4 1 0.940 0.963 0.716 1.0
P P5 1 0.060 0.463 0.784 1.0
P P6 1 0.060 0.037 0.284 1.0
P P7 1 0.940 0.537 0.216 1.0
P P8 1 0.539 0.880 0.881 1.0
P P9 1 0.461 0.380 0.619 1.0
P P10 1 0.461 0.120 0.119 1.0
P P11 1 0.539 0.620 0.381 1.0
P P12 1 0.170 0.784 0.490 1.0
P P13 1 0.830 0.284 0.010 1.0
P P14 1 0.830 0.216 0.510 1.0
P P15 1 0.170 0.716 0.990 1.0
H H16 1 0.922 0.097 0.730 1.0
H H17 1 0.078 0.597 0.770 1.0
H H18 1 0.078 0.903 0.270 1.0
H H19 1 0.922 0.403 0.230 1.0
H H20 1 0.763 0.917 0.868 1.0
H H21 1 0.237 0.417 0.632 1.0
H H22 1 0.237 0.083 0.132 1.0
H H23 1 0.763 0.583 0.368 1.0
H H24 1 0.017 0.668 0.415 1.0
H H25 1 0.983 0.168 0.085 1.0
H H26 1 0.983 0.332 0.585 1.0
H H27 1 0.017 0.832 0.915 1.0
H H28 1 0.853 0.666 0.828 1.0
H H29 1 0.147 0.166 0.672 1.0
H H30 1 0.147 0.334 0.172 1.0
H H31 1 0.853 0.834 0.328 1.0
H H32 1 0.684 0.768 0.506 1.0
H H33 1 0.316 0.268 0.994 1.0
H H34 1 0.316 0.232 0.494 1.0
H H35 1 0.684 0.732 0.006 1.0
H H36 1 0.218 0.930 0.896 1.0
H H37 1 0.782 0.430 0.604 1.0
H H38 1 0.782 0.070 0.104 1.0
H H39 1 0.218 0.570 0.396 1.0
H H40 1 0.203 0.023 0.802 1.0
H H41 1 0.797 0.523 0.698 1.0
H H42 1 0.797 0.977 0.198 1.0
H H43 1 0.203 0.477 0.302 1.0
H H44 1 0.250 0.798 0.760 1.0
H H45 1 0.750 0.298 0.740 1.0
H H46 1 0.750 0.202 0.240 1.0
H H47 1 0.250 0.702 0.260 1.0
H H48 1 0.048 0.825 0.647 1.0
H H49 1 0.952 0.325 0.853 1.0
H H50 1 0.952 0.175 0.353 1.0
H H51 1 0.048 0.675 0.147 1.0
H H52 1 0.153 0.951 0.577 1.0
H H53 1 0.847 0.451 0.923 1.0
H H54 1 0.847 0.049 0.423 1.0
H H55 1 0.153 0.549 0.077 1.0
H H56 1 0.406 0.002 0.751 1.0
H H57 1 0.594 0.502 0.749 1.0
H H58 1 0.594 0.998 0.249 1.0
H H59 1 0.406 0.498 0.251 1.0
H H60 1 0.408 0.925 0.624 1.0
H H61 1 0.592 0.425 0.876 1.0
H H62 1 0.592 0.075 0.376 1.0
H H63 1 0.408 0.575 0.124 1.0
H H64 1 0.397 0.668 0.854 1.0
H H65 1 0.603 0.168 0.646 1.0
H H66 1 0.603 0.332 0.146 1.0
H H67 1 0.397 0.832 0.354 1.0
H H68 1 0.319 0.610 0.713 1.0
H H69 1 0.681 0.110 0.787 1.0
H H70 1 0.681 0.390 0.287 1.0
H H71 1 0.319 0.890 0.213 1.0
H H72 1 0.775 0.612 0.910 1.0
H H73 1 0.225 0.112 0.590 1.0
H H74 1 0.225 0.388 0.090 1.0
H H75 1 0.775 0.888 0.410 1.0
H H76 1 0.762 0.819 0.662 1.0
H H77 1 0.238 0.319 0.838 1.0
H H78 1 0.238 0.181 0.338 1.0
H H79 1 0.762 0.681 0.162 1.0
C C80 1 0.159 0.960 0.787 1.0
C C81 1 0.841 0.460 0.713 1.0
C C82 1 0.841 0.040 0.213 1.0
C C83 1 0.159 0.540 0.287 1.0
C C84 1 0.387 0.937 0.724 1.0
C C85 1 0.613 0.437 0.776 1.0
C C86 1 0.613 0.063 0.276 1.0
C C87 1 0.387 0.563 0.224 1.0
C C88 1 0.170 0.831 0.659 1.0
C C89 1 0.830 0.331 0.841 1.0
C C90 1 0.830 0.169 0.341 1.0
C C91 1 0.170 0.669 0.159 1.0
N N92 1 0.213 0.920 0.679 1.0
N N93 1 0.787 0.420 0.821 1.0
N N94 1 0.787 0.080 0.321 1.0
N N95 1 0.213 0.580 0.179 1.0
O O96 1 0.868 0.964 0.546 1.0
O O97 1 0.132 0.464 0.954 1.0
O O98 1 0.132 0.036 0.454 1.0
O O99 1 0.868 0.536 0.046 1.0
O O100 1 0.888 0.892 0.787 1.0
O O101 1 0.112 0.392 0.713 1.0
O O102 1 0.112 0.108 0.213 1.0
O O103 1 0.888 0.608 0.287 1.0
O O104 1 0.907 0.045 0.782 1.0
O O105 1 0.093 0.545 0.718 1.0
O O106 1 0.093 0.955 0.218 1.0
O O107 1 0.907 0.455 0.282 1.0
O O108 1 0.561 0.796 0.826 1.0
O O109 1 0.439 0.296 0.674 1.0
O O110 1 0.439 0.204 0.174 1.0
O O111 1 0.561 0.704 0.326 1.0
O O112 1 0.692 0.935 0.915 1.0
O O113 1 0.308 0.435 0.585 1.0
O O114 1 0.308 0.065 0.085 1.0
O O115 1 0.692 0.565 0.415 1.0
O O116 1 0.500 0.881 0.014 1.0
O O117 1 0.500 0.381 0.486 1.0
O O118 1 0.500 0.119 0.986 1.0
O O119 1 0.500 0.619 0.514 1.0
O O120 1 0.340 0.778 0.505 1.0
O O121 1 0.660 0.278 0.995 1.0
O O122 1 0.660 0.222 0.495 1.0
O O123 1 0.340 0.722 0.005 1.0
O O124 1 0.106 0.696 0.504 1.0
O O125 1 0.894 0.196 0.996 1.0
O O126 1 0.894 0.304 0.496 1.0
O O127 1 0.106 0.804 0.004 1.0
O O128 1 0.052 0.830 0.353 1.0
O O129 1 0.948 0.330 0.147 1.0
O O130 1 0.948 0.170 0.647 1.0
O O131 1 0.052 0.670 0.853 1.0
O O132 1 0.414 0.642 0.772 1.0
O O133 1 0.586 0.142 0.728 1.0
O O134 1 0.586 0.358 0.228 1.0
O O135 1 0.414 0.858 0.272 1.0
O O136 1 0.750 0.655 0.832 1.0
O O137 1 0.250 0.155 0.668 1.0
O O138 1 0.250 0.345 0.168 1.0
O O139 1 0.750 0.845 0.332 1.0
O O140 1 0.691 0.774 0.607 1.0
O O141 1 0.309 0.274 0.893 1.0
O O142 1 0.309 0.226 0.393 1.0
O O143 1 0.691 0.726 0.107 1.0
[/CIF]
| true |
Mn3B4 | 6.058719 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.944
_cell_length_b 3.007
_cell_length_c 6.777
_cell_angle_alpha 102.816
_cell_angle_beta 102.546
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3B4
_chemical_formula_sum 'Mn3 B4'
_cell_volume 57.023
_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 0.187 0.187 0.375 1.0
Mn Mn1 1 0.813 0.813 0.625 1.0
Mn Mn2 1 0.500 0.000 0.000 1.0
B B3 1 0.933 0.433 0.867 1.0
B B4 1 0.067 0.567 0.133 1.0
B B5 1 0.358 0.358 0.717 1.0
B B6 1 0.642 0.642 0.283 1.0
[/CIF]
| false |
YAgSn | 7.331143 | P6_3mc | 186 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.708
_cell_length_b 4.708
_cell_length_c 7.446
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgSn
_chemical_formula_sum 'Y2 Ag2 Sn2'
_cell_volume 142.917
_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
Y Y0 1 0.000 0.000 0.999 1.0
Y Y1 1 0.000 0.000 0.499 1.0
Ag Ag2 1 0.667 0.333 0.313 1.0
Ag Ag3 1 0.333 0.667 0.813 1.0
Sn Sn4 1 0.667 0.333 0.718 1.0
Sn Sn5 1 0.333 0.667 0.218 1.0
[/CIF]
| false |
Zn3Fe16Ni5O32 | 5.308285 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.375
_cell_length_b 8.400
_cell_length_c 8.428
_cell_angle_alpha 89.884
_cell_angle_beta 89.937
_cell_angle_gamma 89.998
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Fe16Ni5O32
_chemical_formula_sum 'Zn3 Fe16 Ni5 O32'
_cell_volume 592.855
_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 0.005 1.000 0.999 1.0
Zn Zn1 1 0.496 0.502 1.000 1.0
Zn Zn2 1 0.249 0.748 0.749 1.0
Fe Fe3 1 0.500 0.001 0.505 1.0
Fe Fe4 1 0.002 0.502 0.506 1.0
Fe Fe5 1 0.750 0.250 0.747 1.0
Fe Fe6 1 0.248 0.251 0.245 1.0
Fe Fe7 1 0.750 0.746 0.248 1.0
Fe Fe8 1 0.874 0.127 0.375 1.0
Fe Fe9 1 0.125 0.375 0.875 1.0
Fe Fe10 1 0.623 0.124 0.126 1.0
Fe Fe11 1 0.875 0.375 0.127 1.0
Fe Fe12 1 0.874 0.875 0.624 1.0
Fe Fe13 1 0.376 0.624 0.375 1.0
Fe Fe14 1 0.373 0.127 0.874 1.0
Fe Fe15 1 0.876 0.624 0.875 1.0
Fe Fe16 1 0.624 0.872 0.873 1.0
Fe Fe17 1 0.627 0.374 0.375 1.0
Fe Fe18 1 0.125 0.876 0.373 1.0
Ni Ni19 1 0.624 0.625 0.626 1.0
Ni Ni20 1 0.373 0.872 0.123 1.0
Ni Ni21 1 0.126 0.126 0.626 1.0
Ni Ni22 1 0.127 0.626 0.123 1.0
Ni Ni23 1 0.374 0.376 0.626 1.0
O O24 1 0.389 0.379 0.375 1.0
O O25 1 0.617 0.119 0.883 1.0
O O26 1 0.104 0.882 0.613 1.0
O O27 1 0.876 0.610 0.114 1.0
O O28 1 0.131 0.630 0.372 1.0
O O29 1 0.862 0.861 0.860 1.0
O O30 1 0.642 0.365 0.142 1.0
O O31 1 0.371 0.129 0.638 1.0
O O32 1 0.878 0.889 0.386 1.0
O O33 1 0.883 0.382 0.887 1.0
O O34 1 0.390 0.892 0.881 1.0
O O35 1 0.108 0.607 0.882 1.0
O O36 1 0.111 0.121 0.378 1.0
O O37 1 0.622 0.611 0.378 1.0
O O38 1 0.625 0.378 0.610 1.0
O O39 1 0.625 0.887 0.123 1.0
O O40 1 0.109 0.377 0.113 1.0
O O41 1 0.384 0.124 0.114 1.0
O O42 1 0.384 0.616 0.610 1.0
O O43 1 0.877 0.114 0.610 1.0
O O44 1 0.636 0.137 0.369 1.0
O O45 1 0.642 0.638 0.868 1.0
O O46 1 0.139 0.142 0.867 1.0
O O47 1 0.361 0.358 0.869 1.0
O O48 1 0.369 0.870 0.373 1.0
O O49 1 0.864 0.364 0.367 1.0
O O50 1 0.130 0.867 0.140 1.0
O O51 1 0.127 0.370 0.637 1.0
O O52 1 0.641 0.872 0.626 1.0
O O53 1 0.872 0.638 0.637 1.0
O O54 1 0.866 0.140 0.142 1.0
O O55 1 0.368 0.633 0.141 1.0
[/CIF]
| true |
CuGe2P3 | 3.29124 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.427
_cell_length_b 12.427
_cell_length_c 6.610
_cell_angle_alpha 85.593
_cell_angle_beta 85.593
_cell_angle_gamma 17.409
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuGe2P3
_chemical_formula_sum 'Cu2 Ge4 P6'
_cell_volume 304.483
_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
Cu Cu0 1 0.636 0.636 0.121 1.0
Cu Cu1 1 0.749 0.749 0.752 1.0
Ge Ge2 1 0.125 0.125 0.626 1.0
Ge Ge3 1 0.371 0.371 0.879 1.0
Ge Ge4 1 0.248 0.248 0.239 1.0
Ge Ge5 1 0.873 0.873 0.370 1.0
P P6 1 0.655 0.655 0.790 1.0
P P7 1 0.275 0.275 0.896 1.0
P P8 1 0.151 0.151 0.280 1.0
P P9 1 0.915 0.915 0.028 1.0
P P10 1 0.777 0.777 0.422 1.0
P P11 1 0.412 0.412 0.534 1.0
[/CIF]
| false |
TiPd3 | 10.300263 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.514
_cell_length_b 5.514
_cell_length_c 8.990
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPd3
_chemical_formula_sum 'Ti4 Pd12'
_cell_volume 236.743
_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
Ti Ti0 1 1.000 0.000 0.500 1.0
Ti Ti1 1 1.000 0.000 1.000 1.0
Ti Ti2 1 0.667 0.333 0.750 1.0
Ti Ti3 1 0.333 0.667 0.250 1.0
Pd Pd4 1 0.500 0.000 0.500 1.0
Pd Pd5 1 0.500 0.500 0.500 1.0
Pd Pd6 1 1.000 0.500 0.500 1.0
Pd Pd7 1 0.500 0.000 0.000 1.0
Pd Pd8 1 0.500 0.500 0.000 1.0
Pd Pd9 1 1.000 0.500 0.000 1.0
Pd Pd10 1 0.167 0.333 0.750 1.0
Pd Pd11 1 0.167 0.833 0.750 1.0
Pd Pd12 1 0.667 0.833 0.750 1.0
Pd Pd13 1 0.833 0.667 0.250 1.0
Pd Pd14 1 0.833 0.167 0.250 1.0
Pd Pd15 1 0.333 0.167 0.250 1.0
[/CIF]
| false |
Hf(MnSn)6 | 8.281268 | P6/mmm | 191 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.570
_cell_length_b 5.570
_cell_length_c 9.106
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 119.999
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(MnSn)6
_chemical_formula_sum 'Hf1 Mn6 Sn6'
_cell_volume 244.707
_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
Hf Hf0 1 1.000 0.000 0.000 1.0
Mn Mn1 1 1.000 0.500 0.246 1.0
Mn Mn2 1 1.000 0.500 0.754 1.0
Mn Mn3 1 0.500 0.500 0.246 1.0
Mn Mn4 1 0.500 0.500 0.754 1.0
Mn Mn5 1 0.500 0.000 0.246 1.0
Mn Mn6 1 0.500 0.000 0.754 1.0
Sn Sn7 1 0.333 0.667 0.000 1.0
Sn Sn8 1 0.333 0.667 0.500 1.0
Sn Sn9 1 0.000 1.000 0.328 1.0
Sn Sn10 1 0.000 1.000 0.672 1.0
Sn Sn11 1 0.667 0.333 0.000 1.0
Sn Sn12 1 0.667 0.333 0.500 1.0
[/CIF]
| false |
Sr2NdBiO6 | 6.449073 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.197
_cell_length_b 6.022
_cell_length_c 10.488
_cell_angle_alpha 55.245
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NdBiO6
_chemical_formula_sum 'Sr4 Nd2 Bi2 O12'
_cell_volume 321.577
_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
Sr Sr0 1 0.047 0.763 0.751 1.0
Sr Sr1 1 0.547 0.237 0.749 1.0
Sr Sr2 1 0.953 0.237 0.249 1.0
Sr Sr3 1 0.453 0.763 0.251 1.0
Nd Nd4 1 0.500 0.500 0.000 1.0
Nd Nd5 1 0.000 0.500 0.500 1.0
Bi Bi6 1 0.500 0.000 0.500 1.0
Bi Bi7 1 0.000 0.000 0.000 1.0
O O8 1 0.194 0.233 0.053 1.0
O O9 1 0.694 0.767 0.447 1.0
O O10 1 0.806 0.767 0.947 1.0
O O11 1 0.306 0.233 0.553 1.0
O O12 1 0.716 0.130 0.060 1.0
O O13 1 0.216 0.870 0.440 1.0
O O14 1 0.284 0.870 0.940 1.0
O O15 1 0.784 0.130 0.560 1.0
O O16 1 0.544 0.342 0.263 1.0
O O17 1 0.044 0.658 0.237 1.0
O O18 1 0.456 0.658 0.737 1.0
O O19 1 0.956 0.342 0.763 1.0
[/CIF]
| false |