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 |
|---|---|---|---|---|---|
BaGaSn | 5.41812 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.674
_cell_length_b 4.674
_cell_length_c 10.555
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaSn
_chemical_formula_sum 'Ba2 Ga2 Sn2'
_cell_volume 199.677
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.000 0.000 0.233 1.0
Ba Ba1 1 0.000 0.000 0.767 1.0
Ga Ga2 1 0.333 0.667 0.007 1.0
Ga Ga3 1 0.667 0.333 0.993 1.0
Sn Sn4 1 0.667 0.333 0.555 1.0
Sn Sn5 1 0.333 0.667 0.445 1.0
[/CIF]
| false |
CaYTi2O6 | 4.597814 | Pmn2_1 | 31 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.373
_cell_length_b 5.587
_cell_length_c 7.717
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYTi2O6
_chemical_formula_sum 'Ca2 Y2 Ti4 O12'
_cell_volume 231.657
_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 0.988 0.804 0.500 1.0
Ca Ca1 1 0.488 0.196 0.000 1.0
Y Y2 1 0.516 0.313 0.500 1.0
Y Y3 1 0.016 0.687 0.000 1.0
Ti Ti4 1 0.000 0.247 0.750 1.0
Ti Ti5 1 0.500 0.753 0.250 1.0
Ti Ti6 1 0.000 0.247 0.250 1.0
Ti Ti7 1 0.500 0.753 0.750 1.0
O O8 1 0.193 0.947 0.198 1.0
O O9 1 0.295 0.458 0.797 1.0
O O10 1 0.795 0.542 0.703 1.0
O O11 1 0.693 0.053 0.302 1.0
O O12 1 0.795 0.542 0.297 1.0
O O13 1 0.693 0.053 0.698 1.0
O O14 1 0.193 0.947 0.802 1.0
O O15 1 0.295 0.458 0.203 1.0
O O16 1 0.415 0.719 0.500 1.0
O O17 1 0.104 0.222 0.500 1.0
O O18 1 0.604 0.778 0.000 1.0
O O19 1 0.915 0.281 0.000 1.0
[/CIF]
| false |
Fe2PbN2 | 8.869441 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.246
_cell_length_b 3.246
_cell_length_c 7.117
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2PbN2
_chemical_formula_sum 'Fe2 Pb1 N2'
_cell_volume 64.947
_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 0.667 0.333 0.117 1.0
Fe Fe1 1 0.333 0.667 0.883 1.0
Pb Pb2 1 0.000 0.000 0.500 1.0
N N3 1 0.667 0.333 0.845 1.0
N N4 1 0.333 0.667 0.155 1.0
[/CIF]
| false |
SbPbClO2 | 6.956327 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.780
_cell_length_b 6.780
_cell_length_c 5.451
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 130.946
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbPbClO2
_chemical_formula_sum 'Sb2 Pb2 Cl2 O4'
_cell_volume 189.254
_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
Sb Sb0 1 0.079 0.921 0.250 1.0
Sb Sb1 1 0.921 0.079 0.750 1.0
Pb Pb2 1 0.382 0.618 0.250 1.0
Pb Pb3 1 0.618 0.382 0.750 1.0
Cl Cl4 1 0.256 0.744 0.750 1.0
Cl Cl5 1 0.744 0.256 0.250 1.0
O O6 1 0.226 0.226 0.500 1.0
O O7 1 0.774 0.774 0.000 1.0
O O8 1 0.774 0.774 0.500 1.0
O O9 1 0.226 0.226 0.000 1.0
[/CIF]
| false |
SnHgP14 | 3.499901 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.836
_cell_length_b 11.016
_cell_length_c 13.187
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnHgP14
_chemical_formula_sum 'Sn4 Hg4 P56'
_cell_volume 1428.925
_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
Sn Sn0 1 0.250 0.900 0.169 1.0
Sn Sn1 1 0.750 0.100 0.831 1.0
Sn Sn2 1 0.750 0.400 0.331 1.0
Sn Sn3 1 0.250 0.600 0.669 1.0
Hg Hg4 1 0.250 0.002 0.815 1.0
Hg Hg5 1 0.750 0.998 0.185 1.0
Hg Hg6 1 0.750 0.502 0.685 1.0
Hg Hg7 1 0.250 0.498 0.315 1.0
P P8 1 0.250 0.839 0.973 1.0
P P9 1 0.750 0.161 0.027 1.0
P P10 1 0.750 0.339 0.527 1.0
P P11 1 0.250 0.661 0.473 1.0
P P12 1 0.250 0.393 0.911 1.0
P P13 1 0.750 0.607 0.089 1.0
P P14 1 0.750 0.893 0.589 1.0
P P15 1 0.250 0.107 0.411 1.0
P P16 1 0.076 0.152 0.025 1.0
P P17 1 0.576 0.848 0.975 1.0
P P18 1 0.924 0.652 0.475 1.0
P P19 1 0.424 0.348 0.525 1.0
P P20 1 0.924 0.848 0.975 1.0
P P21 1 0.424 0.152 0.025 1.0
P P22 1 0.076 0.348 0.525 1.0
P P23 1 0.576 0.652 0.475 1.0
P P24 1 0.583 0.287 0.060 1.0
P P25 1 0.083 0.713 0.940 1.0
P P26 1 0.417 0.787 0.440 1.0
P P27 1 0.917 0.213 0.560 1.0
P P28 1 0.417 0.713 0.940 1.0
P P29 1 0.917 0.287 0.060 1.0
P P30 1 0.583 0.213 0.560 1.0
P P31 1 0.083 0.787 0.440 1.0
P P32 1 0.078 0.590 0.079 1.0
P P33 1 0.578 0.410 0.921 1.0
P P34 1 0.922 0.090 0.421 1.0
P P35 1 0.422 0.910 0.579 1.0
P P36 1 0.922 0.410 0.921 1.0
P P37 1 0.422 0.590 0.079 1.0
P P38 1 0.078 0.910 0.579 1.0
P P39 1 0.578 0.090 0.421 1.0
P P40 1 0.077 0.174 0.321 1.0
P P41 1 0.577 0.826 0.679 1.0
P P42 1 0.923 0.674 0.179 1.0
P P43 1 0.423 0.326 0.821 1.0
P P44 1 0.923 0.826 0.679 1.0
P P45 1 0.423 0.174 0.321 1.0
P P46 1 0.077 0.326 0.821 1.0
P P47 1 0.577 0.674 0.179 1.0
P P48 1 0.046 0.364 0.362 1.0
P P49 1 0.546 0.636 0.638 1.0
P P50 1 0.954 0.864 0.138 1.0
P P51 1 0.454 0.136 0.862 1.0
P P52 1 0.954 0.636 0.638 1.0
P P53 1 0.454 0.364 0.362 1.0
P P54 1 0.046 0.136 0.862 1.0
P P55 1 0.546 0.864 0.138 1.0
P P56 1 0.250 0.276 0.049 1.0
P P57 1 0.750 0.724 0.951 1.0
P P58 1 0.750 0.776 0.451 1.0
P P59 1 0.250 0.224 0.549 1.0
P P60 1 0.250 0.654 0.171 1.0
P P61 1 0.750 0.346 0.829 1.0
P P62 1 0.750 0.154 0.329 1.0
P P63 1 0.250 0.846 0.671 1.0
[/CIF]
| true |
KBaNbS4 | 3.131886 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.075
_cell_length_b 9.334
_cell_length_c 12.769
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaNbS4
_chemical_formula_sum 'K4 Ba4 Nb4 S16'
_cell_volume 843.219
_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 0.250 0.636 0.575 1.0
K K1 1 0.750 0.364 0.425 1.0
K K2 1 0.250 0.136 0.925 1.0
K K3 1 0.750 0.864 0.075 1.0
Ba Ba4 1 0.750 0.021 0.676 1.0
Ba Ba5 1 0.750 0.521 0.824 1.0
Ba Ba6 1 0.250 0.479 0.176 1.0
Ba Ba7 1 0.250 0.979 0.324 1.0
Nb Nb8 1 0.250 0.729 0.923 1.0
Nb Nb9 1 0.750 0.771 0.423 1.0
Nb Nb10 1 0.750 0.271 0.077 1.0
Nb Nb11 1 0.250 0.229 0.577 1.0
S S12 1 0.250 0.984 0.583 1.0
S S13 1 0.750 0.016 0.417 1.0
S S14 1 0.250 0.484 0.917 1.0
S S15 1 0.750 0.516 0.083 1.0
S S16 1 0.490 0.681 0.341 1.0
S S17 1 0.990 0.319 0.659 1.0
S S18 1 0.010 0.181 0.159 1.0
S S19 1 0.510 0.819 0.841 1.0
S S20 1 0.510 0.319 0.659 1.0
S S21 1 0.010 0.681 0.341 1.0
S S22 1 0.990 0.819 0.841 1.0
S S23 1 0.490 0.181 0.159 1.0
S S24 1 0.750 0.194 0.906 1.0
S S25 1 0.250 0.806 0.094 1.0
S S26 1 0.750 0.694 0.594 1.0
S S27 1 0.250 0.306 0.406 1.0
[/CIF]
| false |
Pr2Ga12Ni | 6.815348 | P4/nbm | 125 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.048
_cell_length_b 6.048
_cell_length_c 15.682
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ga12Ni
_chemical_formula_sum 'Pr4 Ga24 Ni2'
_cell_volume 573.635
_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
Pr Pr0 1 0.750 0.250 0.247 1.0
Pr Pr1 1 0.250 0.750 0.247 1.0
Pr Pr2 1 0.250 0.750 0.753 1.0
Pr Pr3 1 0.750 0.250 0.753 1.0
Ga Ga4 1 0.250 0.250 0.183 1.0
Ga Ga5 1 0.750 0.750 0.183 1.0
Ga Ga6 1 0.750 0.750 0.817 1.0
Ga Ga7 1 0.250 0.250 0.817 1.0
Ga Ga8 1 0.250 0.250 0.340 1.0
Ga Ga9 1 0.750 0.750 0.340 1.0
Ga Ga10 1 0.750 0.750 0.660 1.0
Ga Ga11 1 0.250 0.250 0.660 1.0
Ga Ga12 1 0.501 0.001 0.917 1.0
Ga Ga13 1 0.001 0.999 0.917 1.0
Ga Ga14 1 0.499 0.501 0.917 1.0
Ga Ga15 1 0.999 0.499 0.917 1.0
Ga Ga16 1 0.499 0.999 0.083 1.0
Ga Ga17 1 0.999 0.001 0.083 1.0
Ga Ga18 1 0.501 0.499 0.083 1.0
Ga Ga19 1 0.001 0.501 0.083 1.0
Ga Ga20 1 0.573 0.073 0.428 1.0
Ga Ga21 1 0.073 0.927 0.428 1.0
Ga Ga22 1 0.427 0.573 0.428 1.0
Ga Ga23 1 0.927 0.427 0.428 1.0
Ga Ga24 1 0.427 0.927 0.572 1.0
Ga Ga25 1 0.927 0.073 0.572 1.0
Ga Ga26 1 0.573 0.427 0.572 1.0
Ga Ga27 1 0.073 0.573 0.572 1.0
Ni Ni28 1 0.750 0.250 0.000 1.0
Ni Ni29 1 0.250 0.750 0.000 1.0
[/CIF]
| false |
LiNi(PO3)4 | 2.529714 | C222_1 | 20 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.474
_cell_length_b 7.474
_cell_length_c 18.245
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 100.644
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi(PO3)4
_chemical_formula_sum 'Li4 Ni4 P16 O48'
_cell_volume 1001.746
_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 0.205 0.111 0.644 1.0
Li Li1 1 0.889 0.795 0.856 1.0
Li Li2 1 0.795 0.889 0.144 1.0
Li Li3 1 0.111 0.205 0.356 1.0
Ni Ni4 1 0.572 0.968 0.889 1.0
Ni Ni5 1 0.032 0.428 0.611 1.0
Ni Ni6 1 0.428 0.032 0.389 1.0
Ni Ni7 1 0.968 0.572 0.111 1.0
P P8 1 0.043 0.763 0.351 1.0
P P9 1 0.237 0.957 0.149 1.0
P P10 1 0.293 0.777 0.008 1.0
P P11 1 0.223 0.707 0.492 1.0
P P12 1 0.374 0.626 0.750 1.0
P P13 1 0.249 0.342 0.189 1.0
P P14 1 0.658 0.751 0.311 1.0
P P15 1 0.354 0.354 0.500 1.0
P P16 1 0.646 0.646 0.000 1.0
P P17 1 0.342 0.249 0.811 1.0
P P18 1 0.751 0.658 0.689 1.0
P P19 1 0.626 0.374 0.250 1.0
P P20 1 0.777 0.293 0.992 1.0
P P21 1 0.707 0.223 0.508 1.0
P P22 1 0.763 0.043 0.649 1.0
P P23 1 0.957 0.237 0.851 1.0
O O24 1 0.047 0.842 0.149 1.0
O O25 1 0.158 0.953 0.351 1.0
O O26 1 0.349 0.942 0.216 1.0
O O27 1 0.058 0.651 0.284 1.0
O O28 1 0.329 0.896 0.484 1.0
O O29 1 0.104 0.671 0.016 1.0
O O30 1 0.086 0.654 0.422 1.0
O O31 1 0.346 0.914 0.078 1.0
O O32 1 0.114 0.667 0.561 1.0
O O33 1 0.333 0.886 0.939 1.0
O O34 1 0.417 0.800 0.793 1.0
O O35 1 0.200 0.583 0.707 1.0
O O36 1 0.505 0.805 0.353 1.0
O O37 1 0.195 0.495 0.147 1.0
O O38 1 0.359 0.564 0.481 1.0
O O39 1 0.436 0.641 0.019 1.0
O O40 1 0.786 0.836 0.635 1.0
O O41 1 0.164 0.214 0.865 1.0
O O42 1 0.532 0.613 0.691 1.0
O O43 1 0.387 0.468 0.809 1.0
O O44 1 0.697 0.755 0.931 1.0
O O45 1 0.245 0.303 0.569 1.0
O O46 1 0.169 0.293 0.263 1.0
O O47 1 0.707 0.831 0.237 1.0
O O48 1 0.293 0.169 0.737 1.0
O O49 1 0.831 0.707 0.763 1.0
O O50 1 0.303 0.245 0.431 1.0
O O51 1 0.755 0.697 0.069 1.0
O O52 1 0.613 0.532 0.309 1.0
O O53 1 0.468 0.387 0.191 1.0
O O54 1 0.214 0.164 0.135 1.0
O O55 1 0.836 0.786 0.365 1.0
O O56 1 0.641 0.436 0.981 1.0
O O57 1 0.564 0.359 0.519 1.0
O O58 1 0.805 0.505 0.647 1.0
O O59 1 0.495 0.195 0.853 1.0
O O60 1 0.800 0.417 0.207 1.0
O O61 1 0.583 0.200 0.293 1.0
O O62 1 0.667 0.114 0.439 1.0
O O63 1 0.886 0.333 0.061 1.0
O O64 1 0.654 0.086 0.578 1.0
O O65 1 0.914 0.346 0.922 1.0
O O66 1 0.896 0.329 0.516 1.0
O O67 1 0.671 0.104 0.984 1.0
O O68 1 0.651 0.058 0.716 1.0
O O69 1 0.942 0.349 0.784 1.0
O O70 1 0.953 0.158 0.649 1.0
O O71 1 0.842 0.047 0.851 1.0
[/CIF]
| true |
Li2Si2NiO6 | 3.230554 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.589
_cell_length_b 5.295
_cell_length_c 9.529
_cell_angle_alpha 86.205
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Si2NiO6
_chemical_formula_sum 'Li4 Si4 Ni2 O12'
_cell_volume 231.040
_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 0.201 0.671 0.675 1.0
Li Li1 1 0.713 0.838 0.517 1.0
Li Li2 1 0.213 0.162 0.483 1.0
Li Li3 1 0.701 0.329 0.325 1.0
Si Si4 1 0.217 0.137 0.824 1.0
Si Si5 1 0.713 0.308 0.656 1.0
Si Si6 1 0.213 0.692 0.344 1.0
Si Si7 1 0.717 0.863 0.176 1.0
Ni Ni8 1 0.630 0.623 0.885 1.0
Ni Ni9 1 0.130 0.377 0.115 1.0
O O10 1 0.317 0.335 0.937 1.0
O O11 1 0.309 0.847 0.839 1.0
O O12 1 0.865 0.148 0.792 1.0
O O13 1 0.355 0.271 0.673 1.0
O O14 1 0.775 0.603 0.682 1.0
O O15 1 0.800 0.199 0.510 1.0
O O16 1 0.300 0.801 0.490 1.0
O O17 1 0.275 0.397 0.318 1.0
O O18 1 0.855 0.729 0.327 1.0
O O19 1 0.365 0.852 0.208 1.0
O O20 1 0.809 0.153 0.161 1.0
O O21 1 0.817 0.665 0.063 1.0
[/CIF]
| false |
K2Zn(H2N)4 | 1.907954 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.932
_cell_length_b 7.500
_cell_length_c 8.130
_cell_angle_alpha 108.041
_cell_angle_beta 84.180
_cell_angle_gamma 115.822
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Zn(H2N)4
_chemical_formula_sum 'K4 Zn2 H16 N8'
_cell_volume 361.526
_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 0.252 0.502 0.139 1.0
K K1 1 0.748 0.498 0.861 1.0
K K2 1 0.306 0.574 0.688 1.0
K K3 1 0.694 0.426 0.312 1.0
Zn Zn4 1 0.223 0.107 0.765 1.0
Zn Zn5 1 0.777 0.893 0.235 1.0
H H6 1 0.080 0.799 0.084 1.0
H H7 1 0.920 0.201 0.916 1.0
H H8 1 0.096 0.834 0.287 1.0
H H9 1 0.904 0.166 0.713 1.0
H H10 1 0.484 0.102 0.949 1.0
H H11 1 0.516 0.898 0.051 1.0
H H12 1 0.286 0.112 0.063 1.0
H H13 1 0.714 0.888 0.937 1.0
H H14 1 0.317 0.164 0.478 1.0
H H15 1 0.683 0.836 0.522 1.0
H H16 1 0.513 0.140 0.541 1.0
H H17 1 0.487 0.860 0.459 1.0
H H18 1 0.096 0.207 0.353 1.0
H H19 1 0.904 0.793 0.647 1.0
H H20 1 0.094 0.744 0.548 1.0
H H21 1 0.906 0.256 0.452 1.0
N N22 1 0.012 0.246 0.816 1.0
N N23 1 0.988 0.754 0.184 1.0
N N24 1 0.401 0.193 0.989 1.0
N N25 1 0.599 0.807 0.011 1.0
N N26 1 0.425 0.226 0.581 1.0
N N27 1 0.575 0.774 0.419 1.0
N N28 1 0.043 0.787 0.671 1.0
N N29 1 0.957 0.213 0.329 1.0
[/CIF]
| false |
InRh3PbS2 | 8.645752 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.728
_cell_length_b 5.728
_cell_length_c 5.728
_cell_angle_alpha 60.189
_cell_angle_beta 60.189
_cell_angle_gamma 60.189
_symmetry_Int_Tables_number 1
_chemical_formula_structural InRh3PbS2
_chemical_formula_sum 'In1 Rh3 Pb1 S2'
_cell_volume 133.459
_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 0.000 0.000 0.000 1.0
Rh Rh1 1 0.500 0.500 0.000 1.0
Rh Rh2 1 0.000 0.500 0.500 1.0
Rh Rh3 1 0.500 0.000 0.500 1.0
Pb Pb4 1 0.500 0.500 0.500 1.0
S S5 1 0.782 0.782 0.782 1.0
S S6 1 0.218 0.218 0.218 1.0
[/CIF]
| false |
Ac3Eu | 7.426651 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.069
_cell_length_b 8.069
_cell_length_c 6.605
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Eu
_chemical_formula_sum 'Ac6 Eu2'
_cell_volume 372.488
_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
Ac Ac0 1 0.168 0.335 0.250 1.0
Ac Ac1 1 0.665 0.832 0.250 1.0
Ac Ac2 1 0.168 0.832 0.250 1.0
Ac Ac3 1 0.832 0.665 0.750 1.0
Ac Ac4 1 0.335 0.168 0.750 1.0
Ac Ac5 1 0.832 0.168 0.750 1.0
Eu Eu6 1 0.333 0.667 0.750 1.0
Eu Eu7 1 0.667 0.333 0.250 1.0
[/CIF]
| false |
Sr2MgIn | 0.334924 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.804
_cell_length_b 13.041
_cell_length_c 13.022
_cell_angle_alpha 56.256
_cell_angle_beta 58.088
_cell_angle_gamma 57.949
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MgIn
_chemical_formula_sum 'Sr2 Mg1 In1'
_cell_volume 1558.597
_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 0.733 1.000 0.000 1.0
Sr Sr1 1 0.267 0.000 1.000 1.0
Mg Mg2 1 0.000 0.000 0.000 1.0
In In3 1 0.500 0.000 0.000 1.0
[/CIF]
| false |
Gd2InNi2 | 8.74694 | Cmmm | 65 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.379
_cell_length_b 7.379
_cell_length_c 3.763
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 149.559
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2InNi2
_chemical_formula_sum 'Gd2 In1 Ni2'
_cell_volume 103.788
_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
Gd Gd0 1 0.363 0.637 0.500 1.0
Gd Gd1 1 0.637 0.363 0.500 1.0
In In2 1 0.000 0.000 0.000 1.0
Ni Ni3 1 0.200 0.800 0.000 1.0
Ni Ni4 1 0.800 0.200 0.000 1.0
[/CIF]
| false |
Yb5S9 | 5.767205 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.329
_cell_length_b 9.424
_cell_length_c 9.634
_cell_angle_alpha 76.157
_cell_angle_beta 69.984
_cell_angle_gamma 70.898
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5S9
_chemical_formula_sum 'Yb10 S18'
_cell_volume 664.414
_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
Yb Yb0 1 0.677 0.180 0.813 1.0
Yb Yb1 1 0.882 0.829 0.041 1.0
Yb Yb2 1 0.554 0.672 0.843 1.0
Yb Yb3 1 0.446 0.328 0.157 1.0
Yb Yb4 1 0.118 0.171 0.959 1.0
Yb Yb5 1 0.760 0.006 0.391 1.0
Yb Yb6 1 0.323 0.820 0.187 1.0
Yb Yb7 1 0.256 0.526 0.648 1.0
Yb Yb8 1 0.744 0.474 0.352 1.0
Yb Yb9 1 0.240 0.994 0.609 1.0
S S10 1 0.969 0.307 0.728 1.0
S S11 1 0.596 0.916 0.939 1.0
S S12 1 0.215 0.874 0.912 1.0
S S13 1 0.917 0.690 0.799 1.0
S S14 1 0.083 0.310 0.201 1.0
S S15 1 0.416 0.440 0.864 1.0
S S16 1 0.584 0.560 0.136 1.0
S S17 1 0.404 0.084 0.061 1.0
S S18 1 0.510 0.873 0.362 1.0
S S19 1 0.785 0.126 0.088 1.0
S S20 1 0.043 0.122 0.362 1.0
S S21 1 0.980 0.624 0.500 1.0
S S22 1 0.031 0.693 0.272 1.0
S S23 1 0.020 0.376 0.500 1.0
S S24 1 0.506 0.695 0.548 1.0
S S25 1 0.494 0.305 0.452 1.0
S S26 1 0.490 0.127 0.638 1.0
S S27 1 0.957 0.878 0.638 1.0
[/CIF]
| false |
KNi3As3O11 | 4.483031 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.843
_cell_length_b 10.256
_cell_length_c 10.416
_cell_angle_alpha 60.217
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNi3As3O11
_chemical_formula_sum 'K4 Ni12 As12 O44'
_cell_volume 912.585
_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 0.767 0.409 0.090 1.0
K K1 1 0.733 0.409 0.590 1.0
K K2 1 0.233 0.591 0.910 1.0
K K3 1 0.267 0.591 0.410 1.0
Ni Ni4 1 0.368 0.088 0.237 1.0
Ni Ni5 1 0.637 0.738 0.119 1.0
Ni Ni6 1 0.871 0.091 0.901 1.0
Ni Ni7 1 0.371 0.909 0.599 1.0
Ni Ni8 1 0.363 0.262 0.881 1.0
Ni Ni9 1 0.629 0.091 0.401 1.0
Ni Ni10 1 0.868 0.912 0.263 1.0
Ni Ni11 1 0.632 0.912 0.763 1.0
Ni Ni12 1 0.132 0.088 0.737 1.0
Ni Ni13 1 0.863 0.738 0.619 1.0
Ni Ni14 1 0.137 0.262 0.381 1.0
Ni Ni15 1 0.129 0.909 0.099 1.0
As As16 1 0.343 0.901 0.932 1.0
As As17 1 0.426 0.228 0.586 1.0
As As18 1 0.443 0.407 0.241 1.0
As As19 1 0.943 0.593 0.259 1.0
As As20 1 0.074 0.228 0.086 1.0
As As21 1 0.557 0.593 0.759 1.0
As As22 1 0.843 0.099 0.568 1.0
As As23 1 0.926 0.772 0.914 1.0
As As24 1 0.157 0.901 0.432 1.0
As As25 1 0.574 0.772 0.414 1.0
As As26 1 0.057 0.407 0.741 1.0
As As27 1 0.657 0.099 0.068 1.0
O O28 1 0.241 0.064 0.414 1.0
O O29 1 0.016 0.254 0.223 1.0
O O30 1 0.012 0.387 0.921 1.0
O O31 1 0.273 0.915 0.771 1.0
O O32 1 0.253 0.237 0.565 1.0
O O33 1 0.498 0.242 0.249 1.0
O O34 1 0.483 0.104 0.065 1.0
O O35 1 0.236 0.765 0.585 1.0
O O36 1 0.503 0.073 0.586 1.0
O O37 1 0.998 0.758 0.251 1.0
O O38 1 0.467 0.443 0.882 1.0
O O39 1 0.753 0.763 0.935 1.0
O O40 1 0.497 0.927 0.414 1.0
O O41 1 0.259 0.064 0.914 1.0
O O42 1 0.728 0.581 0.770 1.0
O O43 1 0.488 0.387 0.421 1.0
O O44 1 0.984 0.746 0.777 1.0
O O45 1 0.002 0.242 0.749 1.0
O O46 1 0.502 0.758 0.751 1.0
O O47 1 0.747 0.763 0.435 1.0
O O48 1 0.967 0.557 0.618 1.0
O O49 1 0.516 0.746 0.277 1.0
O O50 1 0.727 0.085 0.229 1.0
O O51 1 0.017 0.104 0.565 1.0
O O52 1 0.033 0.443 0.382 1.0
O O53 1 0.247 0.237 0.065 1.0
O O54 1 0.272 0.419 0.230 1.0
O O55 1 0.759 0.936 0.586 1.0
O O56 1 0.772 0.581 0.270 1.0
O O57 1 0.997 0.073 0.086 1.0
O O58 1 0.003 0.927 0.914 1.0
O O59 1 0.227 0.915 0.271 1.0
O O60 1 0.517 0.896 0.935 1.0
O O61 1 0.764 0.235 0.415 1.0
O O62 1 0.512 0.613 0.579 1.0
O O63 1 0.988 0.613 0.079 1.0
O O64 1 0.533 0.557 0.118 1.0
O O65 1 0.736 0.235 0.915 1.0
O O66 1 0.484 0.254 0.723 1.0
O O67 1 0.773 0.085 0.729 1.0
O O68 1 0.741 0.936 0.086 1.0
O O69 1 0.264 0.765 0.085 1.0
O O70 1 0.983 0.896 0.435 1.0
O O71 1 0.228 0.419 0.730 1.0
[/CIF]
| true |
CrO3 | 2.885053 | Ama2 | 40 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.717
_cell_length_b 4.881
_cell_length_c 5.705
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 118.796
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO3
_chemical_formula_sum 'Cr2 O6'
_cell_volume 115.107
_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
Cr Cr0 1 0.590 0.197 0.250 1.0
Cr Cr1 1 0.393 0.803 0.750 1.0
O O2 1 0.716 0.782 0.750 1.0
O O3 1 0.098 0.460 0.750 1.0
O O4 1 0.637 0.540 0.250 1.0
O O5 1 0.933 0.217 0.250 1.0
O O6 1 0.375 0.000 0.000 1.0
O O7 1 0.375 0.000 0.500 1.0
[/CIF]
| false |
As2O3 | 3.754349 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.612
_cell_length_b 8.827
_cell_length_c 8.923
_cell_angle_alpha 74.448
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As2O3
_chemical_formula_sum 'As8 O12'
_cell_volume 350.019
_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
As As0 1 0.795 0.380 0.085 1.0
As As1 1 0.295 0.620 0.915 1.0
As As2 1 0.942 0.107 0.894 1.0
As As3 1 0.442 0.893 0.106 1.0
As As4 1 0.409 0.404 0.615 1.0
As As5 1 0.909 0.596 0.385 1.0
As As6 1 0.370 0.131 0.435 1.0
As As7 1 0.870 0.869 0.565 1.0
O O8 1 0.674 0.566 0.954 1.0
O O9 1 0.174 0.434 0.046 1.0
O O10 1 0.737 0.260 0.950 1.0
O O11 1 0.237 0.740 0.050 1.0
O O12 1 0.644 0.966 0.923 1.0
O O13 1 0.144 0.034 0.077 1.0
O O14 1 0.740 0.519 0.578 1.0
O O15 1 0.240 0.481 0.422 1.0
O O16 1 0.548 0.228 0.570 1.0
O O17 1 0.048 0.772 0.430 1.0
O O18 1 0.186 0.981 0.590 1.0
O O19 1 0.686 0.019 0.410 1.0
[/CIF]
| false |
SrInHg2 | 9.401475 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.322
_cell_length_b 5.322
_cell_length_c 5.322
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrInHg2
_chemical_formula_sum 'Sr1 In1 Hg2'
_cell_volume 106.614
_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 0.750 0.750 0.750 1.0
In In1 1 0.250 0.250 0.250 1.0
Hg Hg2 1 0.000 0.000 0.000 1.0
Hg Hg3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Cd3S3O20 | 2.599495 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.704
_cell_length_b 10.008
_cell_length_c 10.009
_cell_angle_alpha 85.212
_cell_angle_beta 85.269
_cell_angle_gamma 85.234
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3S3O20
_chemical_formula_sum 'Cd6 S6 O40'
_cell_volume 962.554
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.752 0.002 0.998 1.0
Cd Cd1 1 0.249 0.000 0.999 1.0
Cd Cd2 1 0.499 0.755 0.498 1.0
Cd Cd3 1 1.000 0.502 0.245 1.0
Cd Cd4 1 0.499 0.246 0.496 1.0
Cd Cd5 1 0.999 0.503 0.753 1.0
S S6 1 0.749 0.487 0.512 1.0
S S7 1 0.249 0.514 0.485 1.0
S S8 1 0.476 0.000 0.249 1.0
S S9 1 0.025 0.751 0.997 1.0
S S10 1 0.526 0.994 0.749 1.0
S S11 1 0.973 0.251 0.005 1.0
O O12 1 0.860 0.452 0.606 1.0
O O13 1 0.637 0.394 0.546 1.0
O O14 1 0.136 0.550 0.395 1.0
O O15 1 0.361 0.607 0.449 1.0
O O16 1 0.693 0.628 0.527 1.0
O O17 1 0.807 0.472 0.371 1.0
O O18 1 0.305 0.373 0.469 1.0
O O19 1 0.194 0.528 0.627 1.0
O O20 1 0.576 0.051 0.139 1.0
O O21 1 0.928 0.863 0.946 1.0
O O22 1 0.426 0.949 0.861 1.0
O O23 1 0.070 0.136 0.051 1.0
O O24 1 0.529 0.863 0.300 1.0
O O25 1 0.968 0.698 0.132 1.0
O O26 1 0.473 0.128 0.690 1.0
O O27 1 0.030 0.311 0.873 1.0
O O28 1 0.338 0.995 0.196 1.0
O O29 1 0.164 0.801 0.008 1.0
O O30 1 0.664 0.004 0.801 1.0
O O31 1 0.835 0.203 0.991 1.0
O O32 1 0.460 0.091 0.360 1.0
O O33 1 0.043 0.643 0.903 1.0
O O34 1 0.544 0.895 0.645 1.0
O O35 1 0.955 0.353 0.106 1.0
O O36 1 0.867 0.937 0.318 1.0
O O37 1 0.633 0.681 0.058 1.0
O O38 1 0.129 0.077 0.681 1.0
O O39 1 0.367 0.313 0.925 1.0
O O40 1 0.857 0.798 0.673 1.0
O O41 1 0.631 0.332 0.198 1.0
O O42 1 0.145 0.192 0.334 1.0
O O43 1 0.359 0.661 0.809 1.0
O O44 1 0.797 0.720 0.756 1.0
O O45 1 0.696 0.250 0.273 1.0
O O46 1 0.199 0.275 0.252 1.0
O O47 1 0.306 0.743 0.726 1.0
O O48 1 0.979 0.894 0.361 1.0
O O49 1 0.536 0.625 0.120 1.0
O O50 1 0.013 0.114 0.644 1.0
O O51 1 0.484 0.350 0.891 1.0
[/CIF]
| false |
Ca2CdGa | 4.196814 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.275
_cell_length_b 5.275
_cell_length_c 5.275
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdGa
_chemical_formula_sum 'Ca2 Cd1 Ga1'
_cell_volume 103.779
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.750 0.750 0.750 1.0
Ca Ca1 1 0.250 0.250 0.250 1.0
Cd Cd2 1 0.500 0.500 0.500 1.0
Ga Ga3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
CeHfMg14O16 | 4.387673 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.868
_cell_length_b 8.868
_cell_length_c 4.403
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeHfMg14O16
_chemical_formula_sum 'Ce1 Hf1 Mg14 O16'
_cell_volume 346.236
_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 0.000 0.000 0.000 1.0
Hf Hf1 1 0.500 0.500 0.000 1.0
Mg Mg2 1 0.000 0.500 0.000 1.0
Mg Mg3 1 0.500 0.000 0.000 1.0
Mg Mg4 1 0.000 0.266 0.500 1.0
Mg Mg5 1 0.000 0.734 0.500 1.0
Mg Mg6 1 0.500 0.245 0.500 1.0
Mg Mg7 1 0.500 0.755 0.500 1.0
Mg Mg8 1 0.266 0.000 0.500 1.0
Mg Mg9 1 0.245 0.500 0.500 1.0
Mg Mg10 1 0.734 0.000 0.500 1.0
Mg Mg11 1 0.755 0.500 0.500 1.0
Mg Mg12 1 0.257 0.257 0.000 1.0
Mg Mg13 1 0.257 0.743 0.000 1.0
Mg Mg14 1 0.743 0.257 0.000 1.0
Mg Mg15 1 0.743 0.743 0.000 1.0
O O16 1 0.266 0.000 0.000 1.0
O O17 1 0.240 0.500 0.000 1.0
O O18 1 0.734 0.000 0.000 1.0
O O19 1 0.760 0.500 0.000 1.0
O O20 1 0.249 0.249 0.500 1.0
O O21 1 0.249 0.751 0.500 1.0
O O22 1 0.751 0.249 0.500 1.0
O O23 1 0.751 0.751 0.500 1.0
O O24 1 0.000 0.000 0.500 1.0
O O25 1 0.000 0.500 0.500 1.0
O O26 1 0.500 0.000 0.500 1.0
O O27 1 0.500 0.500 0.500 1.0
O O28 1 0.000 0.266 0.000 1.0
O O29 1 0.000 0.734 0.000 1.0
O O30 1 0.500 0.240 0.000 1.0
O O31 1 0.500 0.760 0.000 1.0
[/CIF]
| false |
Dy2TiO5 | 6.870264 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.159
_cell_length_b 7.283
_cell_length_c 12.698
_cell_angle_alpha 91.205
_cell_angle_beta 105.707
_cell_angle_gamma 119.152
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2TiO5
_chemical_formula_sum 'Dy10 Ti5 O25'
_cell_volume 547.285
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.991 0.026 0.980 1.0
Dy Dy1 1 0.466 0.485 0.992 1.0
Dy Dy2 1 0.499 0.255 0.237 1.0
Dy Dy3 1 0.487 0.997 0.990 1.0
Dy Dy4 1 0.994 0.522 0.527 1.0
Dy Dy5 1 0.519 0.014 0.522 1.0
Dy Dy6 1 0.494 0.722 0.751 1.0
Dy Dy7 1 0.473 0.497 0.482 1.0
Dy Dy8 1 0.593 0.764 0.250 1.0
Dy Dy9 1 0.006 0.510 0.013 1.0
Ti Ti10 1 0.026 0.210 0.242 1.0
Ti Ti11 1 0.991 0.248 0.739 1.0
Ti Ti12 1 0.017 0.987 0.499 1.0
Ti Ti13 1 0.010 0.768 0.758 1.0
Ti Ti14 1 0.507 0.266 0.756 1.0
O O15 1 0.354 0.172 0.053 1.0
O O16 1 0.900 0.218 0.084 1.0
O O17 1 0.369 0.681 0.568 1.0
O O18 1 0.325 0.457 0.285 1.0
O O19 1 0.374 0.707 0.081 1.0
O O20 1 0.656 0.834 0.431 1.0
O O21 1 0.699 0.103 0.229 1.0
O O22 1 0.925 0.183 0.587 1.0
O O23 1 0.905 0.964 0.781 1.0
O O24 1 0.913 0.754 0.592 1.0
O O25 1 0.674 0.554 0.178 1.0
O O26 1 0.315 0.368 0.782 1.0
O O27 1 0.077 0.213 0.403 1.0
O O28 1 0.328 0.958 0.793 1.0
O O29 1 0.091 0.817 0.432 1.0
O O30 1 0.099 0.025 0.200 1.0
O O31 1 0.323 0.166 0.591 1.0
O O32 1 0.676 0.539 0.723 1.0
O O33 1 0.641 0.338 0.918 1.0
O O34 1 0.668 0.142 0.710 1.0
O O35 1 0.620 0.307 0.434 1.0
O O36 1 0.067 0.772 0.918 1.0
O O37 1 0.084 0.333 0.915 1.0
O O38 1 0.076 0.545 0.717 1.0
O O39 1 0.623 0.799 0.933 1.0
[/CIF]
| false |
Nd8AlSi3(NO5)3 | 5.362067 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.136
_cell_length_b 10.240
_cell_length_c 11.133
_cell_angle_alpha 112.961
_cell_angle_beta 89.845
_cell_angle_gamma 91.949
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd8AlSi3(NO5)3
_chemical_formula_sum 'Nd16 Al2 Si6 N6 O30'
_cell_volume 958.273
_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 0.698 0.935 0.111 1.0
Nd Nd1 1 0.874 0.965 0.635 1.0
Nd Nd2 1 0.425 0.840 0.346 1.0
Nd Nd3 1 0.894 0.590 0.025 1.0
Nd Nd4 1 0.066 0.709 0.803 1.0
Nd Nd5 1 0.579 0.685 0.565 1.0
Nd Nd6 1 0.053 0.599 0.418 1.0
Nd Nd7 1 0.602 0.418 0.157 1.0
Nd Nd8 1 0.372 0.678 0.006 1.0
Nd Nd9 1 0.937 0.329 0.596 1.0
Nd Nd10 1 0.429 0.258 0.449 1.0
Nd Nd11 1 0.984 0.209 0.136 1.0
Nd Nd12 1 0.211 0.340 0.905 1.0
Nd Nd13 1 0.581 0.349 0.778 1.0
Nd Nd14 1 0.052 0.961 0.308 1.0
Nd Nd15 1 0.448 0.058 0.863 1.0
Al Al16 1 0.243 0.991 0.086 1.0
Al Al17 1 0.748 0.746 0.353 1.0
Si Si18 1 0.220 0.877 0.591 1.0
Si Si19 1 0.304 0.316 0.190 1.0
Si Si20 1 0.728 0.650 0.809 1.0
Si Si21 1 0.222 0.179 0.633 1.0
Si Si22 1 0.695 0.067 0.456 1.0
Si Si23 1 0.779 0.185 0.931 1.0
N N24 1 0.651 0.912 0.470 1.0
N N25 1 0.843 0.762 0.937 1.0
N N26 1 0.244 0.167 0.056 1.0
N N27 1 0.332 0.327 0.708 1.0
N N28 1 0.302 0.040 0.658 1.0
N N29 1 0.682 0.106 0.779 1.0
O O30 1 0.860 0.779 0.233 1.0
O O31 1 0.600 0.073 0.331 1.0
O O32 1 0.665 0.949 0.757 1.0
O O33 1 0.084 0.850 0.680 1.0
O O34 1 0.134 0.849 0.448 1.0
O O35 1 0.335 0.748 0.544 1.0
O O36 1 0.545 0.777 0.157 1.0
O O37 1 0.586 0.634 0.328 1.0
O O38 1 0.412 0.904 0.983 1.0
O O39 1 0.346 0.811 0.850 1.0
O O40 1 0.838 0.723 0.489 1.0
O O41 1 0.332 0.501 0.121 1.0
O O42 1 0.824 0.488 0.775 1.0
O O43 1 0.872 0.527 0.228 1.0
O O44 1 0.265 0.637 0.209 1.0
O O45 1 0.833 0.401 0.262 1.0
O O46 1 0.045 0.527 0.588 1.0
O O47 1 0.528 0.464 0.520 1.0
O O48 1 0.123 0.564 0.933 1.0
O O49 1 0.156 0.383 0.275 1.0
O O50 1 0.579 0.599 0.882 1.0
O O51 1 0.178 0.168 0.484 1.0
O O52 1 0.756 0.363 0.966 1.0
O O53 1 0.667 0.147 0.040 1.0
O O54 1 0.453 0.308 0.943 1.0
O O55 1 0.660 0.229 0.566 1.0
O O56 1 0.878 0.077 0.474 1.0
O O57 1 0.894 0.073 0.224 1.0
O O58 1 0.299 0.991 0.242 1.0
O O59 1 0.056 0.207 0.711 1.0
[/CIF]
| true |
Nb3Cr | 7.759637 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.136
_cell_length_b 4.136
_cell_length_c 4.136
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Cr
_chemical_formula_sum 'Nb3 Cr1'
_cell_volume 70.772
_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
Nb Nb0 1 0.000 0.500 0.500 1.0
Nb Nb1 1 0.500 0.500 0.000 1.0
Nb Nb2 1 0.500 0.000 0.500 1.0
Cr Cr3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
Pu2Cl2O | 5.820322 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.606
_cell_length_b 3.606
_cell_length_c 12.613
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2Cl2O
_chemical_formula_sum 'Pu2 Cl2 O1'
_cell_volume 164.021
_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
Pu Pu0 1 0.500 0.500 0.164 1.0
Pu Pu1 1 0.500 0.500 0.836 1.0
Cl Cl2 1 0.500 0.500 0.639 1.0
Cl Cl3 1 0.500 0.500 0.361 1.0
O O4 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
VTeO4 | 4.665682 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.600
_cell_length_b 5.486
_cell_length_c 13.684
_cell_angle_alpha 90.000
_cell_angle_beta 89.999
_cell_angle_gamma 90.950
_symmetry_Int_Tables_number 1
_chemical_formula_structural VTeO4
_chemical_formula_sum 'V4 Te4 O16'
_cell_volume 345.283
_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 0.321 0.834 0.661 1.0
V V1 1 0.679 0.166 0.339 1.0
V V2 1 0.679 0.666 0.161 1.0
V V3 1 0.321 0.334 0.839 1.0
Te Te4 1 0.038 0.643 0.390 1.0
Te Te5 1 0.038 0.143 0.110 1.0
Te Te6 1 0.962 0.857 0.890 1.0
Te Te7 1 0.962 0.357 0.610 1.0
O O8 1 0.168 0.633 0.548 1.0
O O9 1 0.754 0.875 0.418 1.0
O O10 1 0.681 0.819 0.666 1.0
O O11 1 0.187 0.017 0.777 1.0
O O12 1 0.813 0.983 0.223 1.0
O O13 1 0.832 0.367 0.452 1.0
O O14 1 0.187 0.517 0.723 1.0
O O15 1 0.813 0.483 0.277 1.0
O O16 1 0.246 0.625 0.918 1.0
O O17 1 0.754 0.375 0.082 1.0
O O18 1 0.319 0.181 0.334 1.0
O O19 1 0.319 0.681 0.166 1.0
O O20 1 0.168 0.133 0.952 1.0
O O21 1 0.681 0.319 0.834 1.0
O O22 1 0.832 0.867 0.048 1.0
O O23 1 0.246 0.125 0.582 1.0
[/CIF]
| false |
TiNb2O7 | 4.202923 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.424
_cell_length_b 10.424
_cell_length_c 12.074
_cell_angle_alpha 60.326
_cell_angle_beta 60.326
_cell_angle_gamma 21.193
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNb2O7
_chemical_formula_sum 'Ti3 Nb6 O21'
_cell_volume 409.720
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.707 0.707 0.363 1.0
Ti Ti1 1 0.295 0.295 0.630 1.0
Ti Ti2 1 0.809 0.809 0.015 1.0
Nb Nb3 1 0.919 0.919 0.646 1.0
Nb Nb4 1 0.080 0.080 0.361 1.0
Nb Nb5 1 0.887 0.887 0.370 1.0
Nb Nb6 1 0.114 0.114 0.628 1.0
Nb Nb7 1 0.995 0.995 1.000 1.0
Nb Nb8 1 0.189 0.189 0.986 1.0
O O9 1 0.628 0.628 0.577 1.0
O O10 1 0.372 0.372 0.423 1.0
O O11 1 0.950 0.950 0.197 1.0
O O12 1 0.050 0.050 0.801 1.0
O O13 1 0.598 0.598 0.379 1.0
O O14 1 0.402 0.402 0.622 1.0
O O15 1 0.873 0.873 0.817 1.0
O O16 1 0.125 0.125 0.187 1.0
O O17 1 0.898 0.898 0.015 1.0
O O18 1 0.101 0.101 0.985 1.0
O O19 1 0.826 0.826 0.598 1.0
O O20 1 0.174 0.174 0.402 1.0
O O21 1 0.710 0.710 0.998 1.0
O O22 1 0.291 0.291 0.006 1.0
O O23 1 0.790 0.790 0.384 1.0
O O24 1 0.211 0.211 0.615 1.0
O O25 1 0.750 0.750 0.196 1.0
O O26 1 0.252 0.252 0.800 1.0
O O27 1 0.975 0.975 0.417 1.0
O O28 1 0.025 0.025 0.584 1.0
O O29 1 0.504 0.504 0.998 1.0
[/CIF]
| false |
Sr3Sn4Bi | 6.034791 | I4/mcm | 140 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.049
_cell_length_b 9.049
_cell_length_c 9.049
_cell_angle_alpha 120.362
_cell_angle_beta 120.362
_cell_angle_gamma 89.374
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Sn4Bi
_chemical_formula_sum 'Sr6 Sn8 Bi2'
_cell_volume 520.979
_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 0.250 0.250 0.000 1.0
Sr Sr1 1 0.750 0.750 0.000 1.0
Sr Sr2 1 0.163 0.663 0.826 1.0
Sr Sr3 1 0.837 0.337 0.174 1.0
Sr Sr4 1 0.663 0.837 0.500 1.0
Sr Sr5 1 0.337 0.163 0.500 1.0
Sn Sn6 1 0.837 0.337 0.788 1.0
Sn Sn7 1 0.163 0.663 0.212 1.0
Sn Sn8 1 0.549 0.049 0.212 1.0
Sn Sn9 1 0.337 0.549 0.500 1.0
Sn Sn10 1 0.951 0.163 0.500 1.0
Sn Sn11 1 0.451 0.951 0.788 1.0
Sn Sn12 1 0.663 0.451 0.500 1.0
Sn Sn13 1 0.049 0.837 0.500 1.0
Bi Bi14 1 0.000 0.000 0.000 1.0
Bi Bi15 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
U5P3Se2 | 10.050602 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.926
_cell_length_b 10.926
_cell_length_c 7.194
_cell_angle_alpha 83.521
_cell_angle_beta 83.521
_cell_angle_gamma 143.526
_symmetry_Int_Tables_number 1
_chemical_formula_structural U5P3Se2
_chemical_formula_sum 'U10 P6 Se4'
_cell_volume 476.153
_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 0.610 0.904 0.993 1.0
U U1 1 0.187 0.293 0.000 1.0
U U2 1 0.096 0.390 0.507 1.0
U U3 1 0.813 0.707 1.000 1.0
U U4 1 0.707 0.813 0.500 1.0
U U5 1 0.390 0.096 0.007 1.0
U U6 1 0.293 0.187 0.500 1.0
U U7 1 0.000 0.500 0.000 1.0
U U8 1 0.904 0.610 0.493 1.0
U U9 1 0.500 0.000 0.500 1.0
P P10 1 0.349 0.651 0.750 1.0
P P11 1 0.952 0.048 0.750 1.0
P P12 1 0.849 0.151 0.250 1.0
P P13 1 0.151 0.849 0.750 1.0
P P14 1 0.048 0.952 0.250 1.0
P P15 1 0.651 0.349 0.250 1.0
Se Se16 1 0.749 0.251 0.750 1.0
Se Se17 1 0.548 0.452 0.750 1.0
Se Se18 1 0.452 0.548 0.250 1.0
Se Se19 1 0.251 0.749 0.250 1.0
[/CIF]
| false |
Ba(GeRu)2 | 7.414406 | Fddd | 70 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.217
_cell_length_b 6.217
_cell_length_c 7.092
_cell_angle_alpha 103.864
_cell_angle_beta 103.864
_cell_angle_gamma 116.957
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(GeRu)2
_chemical_formula_sum 'Ba2 Ge4 Ru4'
_cell_volume 217.129
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.875 0.125 0.250 1.0
Ba Ba1 1 0.125 0.875 0.750 1.0
Ge Ge2 1 0.199 0.801 0.250 1.0
Ge Ge3 1 0.551 0.449 0.250 1.0
Ge Ge4 1 0.801 0.199 0.750 1.0
Ge Ge5 1 0.449 0.551 0.750 1.0
Ru Ru6 1 0.251 0.501 0.002 1.0
Ru Ru7 1 0.499 0.749 0.498 1.0
Ru Ru8 1 0.501 0.251 0.502 1.0
Ru Ru9 1 0.749 0.499 0.998 1.0
[/CIF]
| false |
LiVP2O7 | 3.046298 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.145
_cell_length_b 6.855
_cell_length_c 9.582
_cell_angle_alpha 70.888
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVP2O7
_chemical_formula_sum 'Li4 V4 P8 O28'
_cell_volume 505.474
_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 0.871 0.210 0.462 1.0
Li Li1 1 0.371 0.790 0.038 1.0
Li Li2 1 0.629 0.210 0.962 1.0
Li Li3 1 0.129 0.790 0.538 1.0
V V4 1 0.726 0.717 0.493 1.0
V V5 1 0.774 0.717 0.993 1.0
V V6 1 0.274 0.283 0.507 1.0
V V7 1 0.226 0.283 0.007 1.0
P P8 1 0.082 0.535 0.206 1.0
P P9 1 0.538 0.943 0.706 1.0
P P10 1 0.582 0.465 0.294 1.0
P P11 1 0.418 0.535 0.706 1.0
P P12 1 0.918 0.465 0.794 1.0
P P13 1 0.462 0.057 0.294 1.0
P P14 1 0.038 0.057 0.794 1.0
P P15 1 0.962 0.943 0.206 1.0
O O16 1 0.180 0.066 0.896 1.0
O O17 1 0.231 0.515 0.113 1.0
O O18 1 0.559 0.856 0.347 1.0
O O19 1 0.600 0.231 0.290 1.0
O O20 1 0.410 0.096 0.131 1.0
O O21 1 0.059 0.144 0.153 1.0
O O22 1 0.910 0.904 0.369 1.0
O O23 1 0.918 0.521 0.133 1.0
O O24 1 0.590 0.904 0.869 1.0
O O25 1 0.820 0.934 0.104 1.0
O O26 1 0.680 0.934 0.604 1.0
O O27 1 0.769 0.485 0.887 1.0
O O28 1 0.900 0.231 0.790 1.0
O O29 1 0.941 0.856 0.847 1.0
O O30 1 0.418 0.479 0.367 1.0
O O31 1 0.100 0.769 0.210 1.0
O O32 1 0.269 0.515 0.613 1.0
O O33 1 0.400 0.769 0.710 1.0
O O34 1 0.081 0.393 0.367 1.0
O O35 1 0.582 0.521 0.633 1.0
O O36 1 0.581 0.607 0.133 1.0
O O37 1 0.419 0.393 0.867 1.0
O O38 1 0.919 0.607 0.633 1.0
O O39 1 0.731 0.485 0.387 1.0
O O40 1 0.090 0.096 0.631 1.0
O O41 1 0.320 0.066 0.396 1.0
O O42 1 0.441 0.144 0.653 1.0
O O43 1 0.082 0.479 0.867 1.0
[/CIF]
| false |
AlRh3 | 10.165855 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.408
_cell_length_b 5.408
_cell_length_c 4.330
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlRh3
_chemical_formula_sum 'Al2 Rh6'
_cell_volume 109.669
_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
Al Al0 1 0.333 0.667 0.750 1.0
Al Al1 1 0.667 0.333 0.250 1.0
Rh Rh2 1 0.168 0.335 0.250 1.0
Rh Rh3 1 0.665 0.832 0.250 1.0
Rh Rh4 1 0.168 0.832 0.250 1.0
Rh Rh5 1 0.832 0.665 0.750 1.0
Rh Rh6 1 0.335 0.168 0.750 1.0
Rh Rh7 1 0.832 0.168 0.750 1.0
[/CIF]
| false |
TlPC4S4(N2O)4 | 2.252805 | Cccm | 66 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.401
_cell_length_b 10.401
_cell_length_c 8.013
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 92.033
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPC4S4(N2O)4
_chemical_formula_sum 'Tl2 P2 C8 S8 N16 O8'
_cell_volume 866.402
_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
Tl Tl0 1 0.500 0.500 0.250 1.0
Tl Tl1 1 0.500 0.500 0.750 1.0
P P2 1 0.000 0.000 0.000 1.0
P P3 1 0.000 0.000 0.500 1.0
C C4 1 0.614 0.824 0.000 1.0
C C5 1 0.386 0.176 0.000 1.0
C C6 1 0.176 0.386 0.500 1.0
C C7 1 0.824 0.614 0.500 1.0
C C8 1 0.822 0.401 0.000 1.0
C C9 1 0.178 0.599 0.000 1.0
C C10 1 0.599 0.178 0.500 1.0
C C11 1 0.401 0.822 0.500 1.0
S S12 1 0.283 0.462 0.000 1.0
S S13 1 0.717 0.538 0.000 1.0
S S14 1 0.538 0.717 0.500 1.0
S S15 1 0.462 0.283 0.500 1.0
S S16 1 0.470 0.718 0.000 1.0
S S17 1 0.530 0.282 0.000 1.0
S S18 1 0.282 0.530 0.500 1.0
S S19 1 0.718 0.470 0.500 1.0
N N20 1 0.854 0.363 0.150 1.0
N N21 1 0.146 0.637 0.850 1.0
N N22 1 0.146 0.637 0.150 1.0
N N23 1 0.637 0.146 0.350 1.0
N N24 1 0.854 0.363 0.850 1.0
N N25 1 0.363 0.854 0.650 1.0
N N26 1 0.363 0.854 0.350 1.0
N N27 1 0.637 0.146 0.650 1.0
N N28 1 0.144 0.344 0.351 1.0
N N29 1 0.856 0.656 0.649 1.0
N N30 1 0.856 0.656 0.351 1.0
N N31 1 0.656 0.856 0.149 1.0
N N32 1 0.144 0.344 0.649 1.0
N N33 1 0.344 0.144 0.851 1.0
N N34 1 0.344 0.144 0.149 1.0
N N35 1 0.656 0.856 0.851 1.0
O O36 1 0.993 0.115 0.126 1.0
O O37 1 0.007 0.885 0.874 1.0
O O38 1 0.007 0.885 0.126 1.0
O O39 1 0.885 0.007 0.374 1.0
O O40 1 0.993 0.115 0.874 1.0
O O41 1 0.115 0.993 0.626 1.0
O O42 1 0.115 0.993 0.374 1.0
O O43 1 0.885 0.007 0.626 1.0
[/CIF]
| false |
Y2MgHg | 0.440514 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.262
_cell_length_b 13.262
_cell_length_c 13.262
_cell_angle_alpha 124.893
_cell_angle_beta 124.388
_cell_angle_gamma 82.135
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgHg
_chemical_formula_sum 'Y2 Mg1 Hg1'
_cell_volume 1518.024
_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 0.266 0.000 0.266 1.0
Y Y1 1 0.734 0.000 0.734 1.0
Mg Mg2 1 0.000 0.000 0.000 1.0
Hg Hg3 1 0.500 0.000 0.500 1.0
[/CIF]
| false |
Li2Mn(SeO3)2 | 3.38596 | P2/c | 13 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.550
_cell_length_b 5.550
_cell_length_c 6.742
_cell_angle_alpha 90.020
_cell_angle_beta 114.288
_cell_angle_gamma 119.993
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn(SeO3)2
_chemical_formula_sum 'Li2 Mn1 Se2 O6'
_cell_volume 158.276
_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 0.693 0.846 0.539 1.0
Li Li1 1 0.308 0.154 0.461 1.0
Mn Mn2 1 1.000 1.000 0.000 1.0
O O3 1 0.001 0.747 0.255 1.0
O O4 1 0.999 0.746 0.745 1.0
O O5 1 0.492 0.746 0.745 1.0
O O6 1 0.508 0.254 0.255 1.0
O O7 1 0.999 0.253 0.745 1.0
O O8 1 0.001 0.254 0.255 1.0
Se Se9 1 0.242 0.621 0.862 1.0
Se Se10 1 0.758 0.379 0.138 1.0
[/CIF]
| false |
BaMg30CuO32 | 3.695646 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.617
_cell_length_b 8.617
_cell_length_c 8.726
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg30CuO32
_chemical_formula_sum 'Ba1 Mg30 Cu1 O32'
_cell_volume 647.926
_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 0.000 1.0
Mg Mg1 1 0.000 0.500 0.000 1.0
Mg Mg2 1 0.500 0.000 0.000 1.0
Mg Mg3 1 0.000 0.000 0.500 1.0
Mg Mg4 1 0.000 0.500 0.500 1.0
Mg Mg5 1 0.500 0.000 0.500 1.0
Mg Mg6 1 0.500 0.500 0.500 1.0
Mg Mg7 1 0.242 0.242 0.000 1.0
Mg Mg8 1 0.242 0.758 0.000 1.0
Mg Mg9 1 0.758 0.242 0.000 1.0
Mg Mg10 1 0.758 0.758 0.000 1.0
Mg Mg11 1 0.249 0.249 0.500 1.0
Mg Mg12 1 0.249 0.751 0.500 1.0
Mg Mg13 1 0.751 0.249 0.500 1.0
Mg Mg14 1 0.751 0.751 0.500 1.0
Mg Mg15 1 0.000 0.247 0.252 1.0
Mg Mg16 1 0.000 0.753 0.252 1.0
Mg Mg17 1 0.500 0.242 0.258 1.0
Mg Mg18 1 0.500 0.758 0.258 1.0
Mg Mg19 1 0.000 0.247 0.748 1.0
Mg Mg20 1 0.000 0.753 0.748 1.0
Mg Mg21 1 0.500 0.242 0.742 1.0
Mg Mg22 1 0.500 0.758 0.742 1.0
Mg Mg23 1 0.247 0.000 0.252 1.0
Mg Mg24 1 0.242 0.500 0.258 1.0
Mg Mg25 1 0.753 0.000 0.252 1.0
Mg Mg26 1 0.758 0.500 0.258 1.0
Mg Mg27 1 0.247 0.000 0.748 1.0
Mg Mg28 1 0.242 0.500 0.742 1.0
Mg Mg29 1 0.753 0.000 0.748 1.0
Mg Mg30 1 0.758 0.500 0.742 1.0
Cu Cu31 1 0.000 0.000 0.000 1.0
O O32 1 0.000 0.000 0.266 1.0
O O33 1 0.000 0.500 0.255 1.0
O O34 1 0.500 0.000 0.255 1.0
O O35 1 0.500 0.500 0.279 1.0
O O36 1 0.000 0.000 0.734 1.0
O O37 1 0.000 0.500 0.745 1.0
O O38 1 0.500 0.000 0.745 1.0
O O39 1 0.500 0.500 0.721 1.0
O O40 1 0.250 0.250 0.249 1.0
O O41 1 0.250 0.750 0.249 1.0
O O42 1 0.750 0.250 0.249 1.0
O O43 1 0.750 0.750 0.249 1.0
O O44 1 0.250 0.250 0.751 1.0
O O45 1 0.250 0.750 0.751 1.0
O O46 1 0.750 0.250 0.751 1.0
O O47 1 0.750 0.750 0.751 1.0
O O48 1 0.000 0.241 0.000 1.0
O O49 1 0.000 0.759 0.000 1.0
O O50 1 0.500 0.221 0.000 1.0
O O51 1 0.500 0.779 0.000 1.0
O O52 1 0.000 0.251 0.500 1.0
O O53 1 0.000 0.749 0.500 1.0
O O54 1 0.500 0.245 0.500 1.0
O O55 1 0.500 0.755 0.500 1.0
O O56 1 0.241 0.000 0.000 1.0
O O57 1 0.221 0.500 0.000 1.0
O O58 1 0.759 0.000 0.000 1.0
O O59 1 0.779 0.500 0.000 1.0
O O60 1 0.251 0.000 0.500 1.0
O O61 1 0.245 0.500 0.500 1.0
O O62 1 0.749 0.000 0.500 1.0
O O63 1 0.755 0.500 0.500 1.0
[/CIF]
| true |
Sr(NiO2)4 | 4.403556 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.725
_cell_length_b 5.725
_cell_length_c 6.835
_cell_angle_alpha 65.242
_cell_angle_beta 65.243
_cell_angle_gamma 60.001
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(NiO2)4
_chemical_formula_sum 'Sr1 Ni4 O8'
_cell_volume 169.837
_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
Ni Ni0 1 0.500 0.500 1.000 1.0
Ni Ni1 1 1.000 0.500 0.000 1.0
Ni Ni2 1 0.500 0.000 0.000 1.0
Ni Ni3 1 0.000 1.000 0.000 1.0
O O4 1 0.720 0.720 0.839 1.0
O O5 1 0.280 0.280 0.161 1.0
O O6 1 0.233 0.233 0.833 1.0
O O7 1 0.299 0.767 0.167 1.0
O O8 1 0.767 0.767 0.167 1.0
O O9 1 0.767 0.299 0.167 1.0
O O10 1 0.701 0.233 0.833 1.0
O O11 1 0.233 0.701 0.833 1.0
Sr Sr12 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Li3MnPO5 | 2.788143 | Pna2_1 | 33 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.039
_cell_length_b 5.507
_cell_length_c 16.031
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnPO5
_chemical_formula_sum 'Li12 Mn4 P4 O20'
_cell_volume 444.849
_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 0.008 0.662 0.594 1.0
Li Li1 1 0.008 0.162 0.906 1.0
Li Li2 1 0.008 0.670 0.005 1.0
Li Li3 1 0.008 0.170 0.495 1.0
Li Li4 1 0.483 0.327 0.804 1.0
Li Li5 1 0.483 0.827 0.696 1.0
Li Li6 1 0.508 0.338 0.406 1.0
Li Li7 1 0.508 0.838 0.094 1.0
Li Li8 1 0.508 0.330 0.995 1.0
Li Li9 1 0.508 0.830 0.505 1.0
Li Li10 1 0.983 0.173 0.304 1.0
Li Li11 1 0.983 0.673 0.196 1.0
Mn Mn12 1 0.009 0.173 0.700 1.0
Mn Mn13 1 0.009 0.673 0.800 1.0
Mn Mn14 1 0.509 0.327 0.200 1.0
Mn Mn15 1 0.509 0.827 0.300 1.0
P P16 1 0.001 0.165 0.097 1.0
P P17 1 0.001 0.665 0.403 1.0
P P18 1 0.501 0.335 0.597 1.0
P P19 1 0.501 0.835 0.903 1.0
O O20 1 0.104 0.324 0.809 1.0
O O21 1 0.104 0.824 0.691 1.0
O O22 1 0.113 0.311 0.021 1.0
O O23 1 0.113 0.811 0.479 1.0
O O24 1 0.105 0.399 0.402 1.0
O O25 1 0.105 0.899 0.098 1.0
O O26 1 0.083 0.294 0.180 1.0
O O27 1 0.083 0.794 0.320 1.0
O O28 1 0.190 0.334 0.591 1.0
O O29 1 0.190 0.834 0.909 1.0
O O30 1 0.604 0.676 0.191 1.0
O O31 1 0.604 0.176 0.309 1.0
O O32 1 0.613 0.189 0.521 1.0
O O33 1 0.613 0.689 0.979 1.0
O O34 1 0.605 0.101 0.902 1.0
O O35 1 0.605 0.601 0.598 1.0
O O36 1 0.583 0.206 0.680 1.0
O O37 1 0.583 0.706 0.820 1.0
O O38 1 0.690 0.166 0.091 1.0
O O39 1 0.690 0.666 0.409 1.0
[/CIF]
| false |
MgPd2Pb | 0.730959 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.417
_cell_length_b 11.417
_cell_length_c 11.417
_cell_angle_alpha 126.229
_cell_angle_beta 118.012
_cell_angle_gamma 86.522
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPd2Pb
_chemical_formula_sum 'Mg1 Pd2 Pb1'
_cell_volume 1009.430
_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 0.000 1.0
Pd Pd1 1 0.000 0.252 0.252 1.0
Pd Pd2 1 0.000 0.748 0.748 1.0
Pb Pb3 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
AlPt3 | 17.271906 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.890
_cell_length_b 3.890
_cell_length_c 3.890
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPt3
_chemical_formula_sum 'Al1 Pt3'
_cell_volume 58.861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.000 0.000 0.000 1.0
Pt Pt1 1 0.000 0.500 0.500 1.0
Pt Pt2 1 0.500 0.500 0.000 1.0
Pt Pt3 1 0.500 0.000 0.500 1.0
[/CIF]
| false |
Y3Co2Si3 | 5.24401 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.653
_cell_length_b 5.653
_cell_length_c 13.693
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 137.275
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Co2Si3
_chemical_formula_sum 'Y6 Co4 Si6'
_cell_volume 296.921
_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 0.638 0.362 0.250 1.0
Y Y1 1 0.362 0.638 0.750 1.0
Y Y2 1 0.920 0.080 0.113 1.0
Y Y3 1 0.080 0.920 0.887 1.0
Y Y4 1 0.080 0.920 0.613 1.0
Y Y5 1 0.920 0.080 0.387 1.0
Co Co6 1 0.786 0.214 0.581 1.0
Co Co7 1 0.214 0.786 0.419 1.0
Co Co8 1 0.214 0.786 0.081 1.0
Co Co9 1 0.786 0.214 0.919 1.0
Si Si10 1 0.330 0.670 0.250 1.0
Si Si11 1 0.670 0.330 0.750 1.0
Si Si12 1 0.620 0.380 0.039 1.0
Si Si13 1 0.380 0.620 0.961 1.0
Si Si14 1 0.380 0.620 0.539 1.0
Si Si15 1 0.620 0.380 0.461 1.0
[/CIF]
| false |
Li8Mn3Cr(PO4)6 | 2.850681 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.406
_cell_length_b 8.455
_cell_length_c 9.266
_cell_angle_alpha 91.015
_cell_angle_beta 116.311
_cell_angle_gamma 119.372
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8Mn3Cr(PO4)6
_chemical_formula_sum 'Li8 Mn3 Cr1 P6 O24'
_cell_volume 490.567
_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 0.265 0.868 1.0
Li Li1 1 0.635 0.944 0.902 1.0
Li Li2 1 0.928 0.661 0.853 1.0
Li Li3 1 0.330 0.797 0.591 1.0
Li Li4 1 0.671 0.205 0.410 1.0
Li Li5 1 0.070 0.339 0.144 1.0
Li Li6 1 0.363 0.056 0.096 1.0
Li Li7 1 0.804 0.734 0.137 1.0
Mn Mn8 1 0.311 0.649 0.968 1.0
Mn Mn9 1 0.289 0.150 0.437 1.0
Mn Mn10 1 0.715 0.852 0.562 1.0
Cr Cr11 1 0.688 0.350 0.032 1.0
P P12 1 0.218 0.954 0.752 1.0
P P13 1 0.493 0.546 0.756 1.0
P P14 1 0.808 0.255 0.762 1.0
P P15 1 0.190 0.743 0.237 1.0
P P16 1 0.507 0.450 0.248 1.0
P P17 1 0.785 0.052 0.245 1.0
O O18 1 0.364 0.154 0.895 1.0
O O19 1 0.334 0.504 0.819 1.0
O O20 1 0.324 0.840 0.810 1.0
O O21 1 0.691 0.551 0.901 1.0
O O22 1 0.747 0.211 0.903 1.0
O O23 1 0.578 0.748 0.734 1.0
O O24 1 0.200 0.972 0.584 1.0
O O25 1 0.378 0.393 0.595 1.0
O O26 1 0.985 0.471 0.820 1.0
O O27 1 0.892 0.131 0.753 1.0
O O28 1 0.616 0.207 0.593 1.0
O O29 1 0.004 0.856 0.747 1.0
O O30 1 0.002 0.148 0.256 1.0
O O31 1 0.381 0.790 0.407 1.0
O O32 1 0.109 0.869 0.244 1.0
O O33 1 0.011 0.528 0.177 1.0
O O34 1 0.618 0.603 0.408 1.0
O O35 1 0.792 0.034 0.410 1.0
O O36 1 0.432 0.249 0.274 1.0
O O37 1 0.253 0.786 0.096 1.0
O O38 1 0.303 0.435 0.102 1.0
O O39 1 0.683 0.170 0.182 1.0
O O40 1 0.663 0.496 0.183 1.0
O O41 1 0.640 0.852 0.105 1.0
[/CIF]
| false |
MgFe10(O4F)4 | 4.415084 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.907
_cell_length_b 12.966
_cell_length_c 5.558
_cell_angle_alpha 103.343
_cell_angle_beta 90.663
_cell_angle_gamma 89.952
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFe10(O4F)4
_chemical_formula_sum 'Mg1 Fe10 O16 F4'
_cell_volume 344.039
_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 0.520 0.099 0.199 1.0
Fe Fe1 1 0.484 0.980 0.542 1.0
Fe Fe2 1 0.471 0.415 0.300 1.0
Fe Fe3 1 0.477 0.227 0.838 1.0
Fe Fe4 1 0.508 0.608 0.696 1.0
Fe Fe5 1 0.530 0.802 0.106 1.0
Fe Fe6 1 0.974 0.403 0.790 1.0
Fe Fe7 1 0.997 0.798 0.625 1.0
Fe Fe8 1 0.033 0.202 0.404 1.0
Fe Fe9 1 0.967 0.596 0.217 1.0
Fe Fe10 1 0.033 0.992 0.028 1.0
O O11 1 0.812 0.260 0.695 1.0
O O12 1 0.832 0.865 0.950 1.0
O O13 1 0.818 0.665 0.532 1.0
O O14 1 0.859 0.058 0.329 1.0
O O15 1 0.795 0.457 0.118 1.0
O O16 1 0.670 0.468 0.618 1.0
O O17 1 0.678 0.659 0.020 1.0
O O18 1 0.692 0.853 0.442 1.0
O O19 1 0.297 0.353 0.980 1.0
O O20 1 0.323 0.743 0.790 1.0
O O21 1 0.352 0.133 0.543 1.0
O O22 1 0.360 0.946 0.192 1.0
O O23 1 0.299 0.553 0.396 1.0
O O24 1 0.177 0.138 0.062 1.0
O O25 1 0.178 0.939 0.706 1.0
O O26 1 0.193 0.340 0.474 1.0
F F27 1 0.671 0.063 0.854 1.0
F F28 1 0.663 0.246 0.194 1.0
F F29 1 0.168 0.547 0.888 1.0
F F30 1 0.182 0.746 0.283 1.0
[/CIF]
| false |
LiGe3SbTe5 | 5.821813 | R3m | 160 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.850
_cell_length_b 17.850
_cell_length_c 17.850
_cell_angle_alpha 13.781
_cell_angle_beta 13.781
_cell_angle_gamma 13.781
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGe3SbTe5
_chemical_formula_sum 'Li1 Ge3 Sb1 Te5'
_cell_volume 280.841
_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 0.105 0.105 0.105 1.0
Ge Ge1 1 0.298 0.298 0.298 1.0
Ge Ge2 1 0.899 0.899 0.899 1.0
Ge Ge3 1 0.498 0.498 0.498 1.0
Sb Sb4 1 0.702 0.702 0.702 1.0
Te Te5 1 0.000 0.000 0.000 1.0
Te Te6 1 0.603 0.603 0.603 1.0
Te Te7 1 0.203 0.203 0.203 1.0
Te Te8 1 0.802 0.802 0.802 1.0
Te Te9 1 0.403 0.403 0.403 1.0
[/CIF]
| false |
BaNdMg(CoO3)2 | 5.374735 | Pmmm | 47 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.795
_cell_length_b 5.446
_cell_length_c 7.769
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdMg(CoO3)2
_chemical_formula_sum 'Ba1 Nd1 Mg1 Co2 O6'
_cell_volume 160.574
_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
Ba Ba0 1 0.000 0.000 0.500 1.0
Nd Nd1 1 0.000 0.000 0.000 1.0
Mg Mg2 1 0.000 0.500 0.500 1.0
Co Co3 1 0.500 0.500 0.770 1.0
Co Co4 1 0.500 0.500 0.230 1.0
O O5 1 0.500 0.500 0.000 1.0
O O6 1 0.500 0.500 0.500 1.0
O O7 1 0.000 0.500 0.743 1.0
O O8 1 0.500 0.000 0.788 1.0
O O9 1 0.000 0.500 0.257 1.0
O O10 1 0.500 0.000 0.212 1.0
[/CIF]
| false |
CaEr2(GeO3)4 | 5.522061 | Cmme | 67 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.074
_cell_length_b 10.074
_cell_length_c 5.080
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.013
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEr2(GeO3)4
_chemical_formula_sum 'Ca2 Er4 Ge8 O24'
_cell_volume 515.506
_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 0.500 0.000 0.500 1.0
Ca Ca1 1 0.000 0.500 0.500 1.0
Er Er2 1 0.500 0.500 0.500 1.0
Er Er3 1 0.000 0.000 0.500 1.0
Er Er4 1 0.250 0.250 0.500 1.0
Er Er5 1 0.750 0.750 0.500 1.0
Ge Ge6 1 0.980 0.250 0.998 1.0
Ge Ge7 1 0.020 0.750 0.002 1.0
Ge Ge8 1 0.480 0.750 0.002 1.0
Ge Ge9 1 0.520 0.250 0.998 1.0
Ge Ge10 1 0.250 0.520 0.002 1.0
Ge Ge11 1 0.750 0.480 0.998 1.0
Ge Ge12 1 0.750 0.020 0.998 1.0
Ge Ge13 1 0.250 0.980 0.002 1.0
O O14 1 0.323 0.069 0.254 1.0
O O15 1 0.672 0.559 0.260 1.0
O O16 1 0.828 0.941 0.260 1.0
O O17 1 0.177 0.431 0.254 1.0
O O18 1 0.677 0.931 0.746 1.0
O O19 1 0.328 0.441 0.740 1.0
O O20 1 0.172 0.059 0.740 1.0
O O21 1 0.823 0.569 0.746 1.0
O O22 1 0.431 0.177 0.746 1.0
O O23 1 0.941 0.828 0.740 1.0
O O24 1 0.559 0.672 0.740 1.0
O O25 1 0.069 0.323 0.746 1.0
O O26 1 0.569 0.823 0.254 1.0
O O27 1 0.059 0.172 0.260 1.0
O O28 1 0.441 0.328 0.260 1.0
O O29 1 0.931 0.677 0.254 1.0
O O30 1 0.870 0.370 0.156 1.0
O O31 1 0.124 0.876 0.165 1.0
O O32 1 0.376 0.624 0.165 1.0
O O33 1 0.630 0.130 0.156 1.0
O O34 1 0.130 0.630 0.844 1.0
O O35 1 0.876 0.124 0.835 1.0
O O36 1 0.624 0.376 0.835 1.0
O O37 1 0.370 0.870 0.844 1.0
[/CIF]
| false |
CO | 2.169403 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.557
_cell_length_b 4.348
_cell_length_c 7.714
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO
_chemical_formula_sum 'C4 O4'
_cell_volume 85.760
_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
C C0 1 0.750 0.076 0.035 1.0
C C1 1 0.250 0.576 0.465 1.0
C C2 1 0.250 0.924 0.965 1.0
C C3 1 0.750 0.424 0.535 1.0
O O4 1 0.750 0.293 0.135 1.0
O O5 1 0.250 0.793 0.365 1.0
O O6 1 0.250 0.707 0.865 1.0
O O7 1 0.750 0.207 0.635 1.0
[/CIF]
| false |
CaZr4O9 | 5.106712 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.782
_cell_length_b 15.782
_cell_length_c 6.503
_cell_angle_alpha 86.556
_cell_angle_beta 86.556
_cell_angle_gamma 12.759
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZr4O9
_chemical_formula_sum 'Ca2 Zr8 O18'
_cell_volume 357.014
_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 0.500 0.500 0.000 1.0
Ca Ca1 1 0.000 0.000 0.500 1.0
Zr Zr2 1 0.093 0.093 0.821 1.0
Zr Zr3 1 0.605 0.605 0.297 1.0
Zr Zr4 1 0.907 0.907 0.179 1.0
Zr Zr5 1 0.703 0.703 0.601 1.0
Zr Zr6 1 0.395 0.395 0.703 1.0
Zr Zr7 1 0.297 0.297 0.399 1.0
Zr Zr8 1 0.200 0.200 0.100 1.0
Zr Zr9 1 0.800 0.800 0.900 1.0
O O10 1 0.573 0.573 0.029 1.0
O O11 1 0.972 0.972 0.204 1.0
O O12 1 0.071 0.071 0.393 1.0
O O13 1 0.388 0.388 0.350 1.0
O O14 1 0.929 0.929 0.607 1.0
O O15 1 0.028 0.028 0.796 1.0
O O16 1 0.867 0.867 0.912 1.0
O O17 1 0.769 0.769 0.618 1.0
O O18 1 0.328 0.328 0.681 1.0
O O19 1 0.181 0.181 0.734 1.0
O O20 1 0.427 0.427 0.971 1.0
O O21 1 0.280 0.280 0.039 1.0
O O22 1 0.720 0.720 0.961 1.0
O O23 1 0.819 0.819 0.266 1.0
O O24 1 0.672 0.672 0.319 1.0
O O25 1 0.133 0.133 0.088 1.0
O O26 1 0.231 0.231 0.382 1.0
O O27 1 0.612 0.612 0.650 1.0
[/CIF]
| false |
Na2MgMn4O8 | 3.952909 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.245
_cell_length_b 5.681
_cell_length_c 10.249
_cell_angle_alpha 90.002
_cell_angle_beta 89.851
_cell_angle_gamma 68.375
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MgMn4O8
_chemical_formula_sum 'Na2 Mg1 Mn4 O8'
_cell_volume 175.607
_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 0.167 0.329 0.250 1.0
Na Na1 1 0.880 0.690 0.747 1.0
Mg Mg2 1 0.853 0.851 0.250 1.0
Mn Mn3 1 0.591 0.206 0.916 1.0
Mn Mn4 1 0.416 0.757 0.468 1.0
Mn Mn5 1 0.592 0.208 0.584 1.0
Mn Mn6 1 0.421 0.755 0.030 1.0
O O7 1 0.200 0.969 0.617 1.0
O O8 1 0.200 0.967 0.883 1.0
O O9 1 0.647 0.026 0.411 1.0
O O10 1 0.645 0.024 0.089 1.0
O O11 1 0.478 0.652 0.253 1.0
O O12 1 0.557 0.363 0.750 1.0
O O13 1 0.123 0.522 0.508 1.0
O O14 1 0.125 0.520 0.995 1.0
[/CIF]
| false |
Li3Cr3CuO8 | 4.232316 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.899
_cell_length_b 5.899
_cell_length_c 5.899
_cell_angle_alpha 59.811
_cell_angle_beta 59.811
_cell_angle_gamma 59.811
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cr3CuO8
_chemical_formula_sum 'Li3 Cr3 Cu1 O8'
_cell_volume 144.522
_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 0.000 0.500 0.000 1.0
Li Li1 1 0.000 0.000 0.500 1.0
Li Li2 1 0.500 0.000 0.000 1.0
Cr Cr3 1 0.500 0.000 0.500 1.0
Cr Cr4 1 0.500 0.500 0.000 1.0
Cr Cr5 1 0.000 0.500 0.500 1.0
Cu Cu6 1 0.000 0.000 0.000 1.0
O O7 1 0.258 0.258 0.258 1.0
O O8 1 0.765 0.253 0.765 1.0
O O9 1 0.765 0.765 0.253 1.0
O O10 1 0.742 0.742 0.742 1.0
O O11 1 0.253 0.765 0.765 1.0
O O12 1 0.235 0.747 0.235 1.0
O O13 1 0.235 0.235 0.747 1.0
O O14 1 0.747 0.235 0.235 1.0
[/CIF]
| false |
TiBO3 | 3.701937 | R-3c | 167 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.687
_cell_length_b 5.687
_cell_length_c 5.687
_cell_angle_alpha 48.850
_cell_angle_beta 48.850
_cell_angle_gamma 48.850
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBO3
_chemical_formula_sum 'Ti2 B2 O6'
_cell_volume 95.701
_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 0.500 0.500 0.500 1.0
Ti Ti1 1 0.000 0.000 0.000 1.0
B B2 1 0.750 0.750 0.750 1.0
B B3 1 0.250 0.250 0.250 1.0
O O4 1 0.045 0.455 0.750 1.0
O O5 1 0.455 0.750 0.045 1.0
O O6 1 0.250 0.955 0.545 1.0
O O7 1 0.955 0.545 0.250 1.0
O O8 1 0.545 0.250 0.955 1.0
O O9 1 0.750 0.045 0.455 1.0
[/CIF]
| false |
TaNbAl6 | 5.7677 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.834
_cell_length_b 3.834
_cell_length_c 8.536
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbAl6
_chemical_formula_sum 'Ta1 Nb1 Al6'
_cell_volume 125.452
_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 0.500 0.500 0.500 1.0
Nb Nb1 1 0.000 0.000 0.000 1.0
Al Al2 1 0.500 0.500 0.000 1.0
Al Al3 1 0.000 0.000 0.500 1.0
Al Al4 1 0.000 0.500 0.251 1.0
Al Al5 1 0.500 0.000 0.749 1.0
Al Al6 1 0.500 0.000 0.251 1.0
Al Al7 1 0.000 0.500 0.749 1.0
[/CIF]
| false |
CeRhC2 | 7.632826 | P4_1 | 76 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.879
_cell_length_b 3.879
_cell_length_c 15.446
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeRhC2
_chemical_formula_sum 'Ce4 Rh4 C8'
_cell_volume 232.383
_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
Ce Ce0 1 0.144 0.851 0.624 1.0
Ce Ce1 1 0.856 0.149 0.124 1.0
Ce Ce2 1 0.851 0.856 0.374 1.0
Ce Ce3 1 0.149 0.144 0.874 1.0
Rh Rh4 1 0.354 0.655 0.219 1.0
Rh Rh5 1 0.646 0.345 0.719 1.0
Rh Rh6 1 0.655 0.646 0.969 1.0
Rh Rh7 1 0.345 0.354 0.469 1.0
C C8 1 0.335 0.352 0.336 1.0
C C9 1 0.665 0.648 0.836 1.0
C C10 1 0.352 0.665 0.086 1.0
C C11 1 0.648 0.335 0.586 1.0
C C12 1 0.350 0.148 0.264 1.0
C C13 1 0.650 0.852 0.764 1.0
C C14 1 0.148 0.650 0.014 1.0
C C15 1 0.852 0.350 0.514 1.0
[/CIF]
| false |
Ti2N2O | 4.339996 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.207
_cell_length_b 8.212
_cell_length_c 8.232
_cell_angle_alpha 109.489
_cell_angle_beta 109.426
_cell_angle_gamma 109.366
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2N2O
_chemical_formula_sum 'Ti16 N16 O8'
_cell_volume 427.752
_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
Ti Ti0 1 0.997 0.011 0.499 1.0
Ti Ti1 1 0.302 0.748 0.540 1.0
Ti Ti2 1 0.949 0.699 0.739 1.0
Ti Ti3 1 0.467 0.215 0.754 1.0
Ti Ti4 1 0.208 0.261 0.960 1.0
Ti Ti5 1 0.743 0.960 0.706 1.0
Ti Ti6 1 0.750 0.451 0.208 1.0
Ti Ti7 1 0.507 0.994 0.005 1.0
Ti Ti8 1 0.249 0.536 0.791 1.0
Ti Ti9 1 0.261 0.049 0.302 1.0
Ti Ti10 1 0.996 0.488 0.987 1.0
Ti Ti11 1 0.508 0.511 0.512 1.0
Ti Ti12 1 0.790 0.748 0.039 1.0
Ti Ti13 1 0.539 0.798 0.250 1.0
Ti Ti14 1 0.040 0.286 0.252 1.0
Ti Ti15 1 0.707 0.251 0.458 1.0
N N16 1 0.994 0.041 0.269 1.0
N N17 1 0.233 0.270 0.725 1.0
N N18 1 0.725 0.461 0.955 1.0
N N19 1 0.960 0.453 0.728 1.0
N N20 1 0.263 0.491 0.538 1.0
N N21 1 0.545 0.009 0.773 1.0
N N22 1 0.738 0.514 0.459 1.0
N N23 1 0.726 0.733 0.774 1.0
N N24 1 0.953 0.227 0.961 1.0
N N25 1 0.276 0.538 0.052 1.0
N N26 1 0.542 0.768 0.992 1.0
N N27 1 0.772 0.224 0.229 1.0
N N28 1 0.445 0.988 0.222 1.0
N N29 1 0.506 0.273 0.548 1.0
N N30 1 0.486 0.725 0.448 1.0
N N31 1 0.777 0.049 0.509 1.0
O O32 1 0.039 0.553 0.278 1.0
O O33 1 0.008 0.955 0.731 1.0
O O34 1 0.223 0.944 0.485 1.0
O O35 1 0.274 0.260 0.221 1.0
O O36 1 0.049 0.775 0.041 1.0
O O37 1 0.460 0.239 0.015 1.0
O O38 1 0.223 0.776 0.768 1.0
O O39 1 0.769 0.726 0.276 1.0
[/CIF]
| false |
CSN2 | 1.862124 | Pmc2_1 | 26 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.168
_cell_length_b 6.237
_cell_length_c 7.978
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CSN2
_chemical_formula_sum 'C4 S4 N8'
_cell_volume 257.140
_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
C C0 1 0.981 0.560 0.000 1.0
C C1 1 0.019 0.060 0.000 1.0
C C2 1 0.520 0.417 0.500 1.0
C C3 1 0.480 0.917 0.500 1.0
S S4 1 0.783 0.322 0.000 1.0
S S5 1 0.217 0.822 0.000 1.0
S S6 1 0.719 0.656 0.500 1.0
S S7 1 0.281 0.156 0.500 1.0
N N8 1 0.059 0.658 0.143 1.0
N N9 1 0.059 0.658 0.857 1.0
N N10 1 0.941 0.158 0.857 1.0
N N11 1 0.941 0.158 0.143 1.0
N N12 1 0.440 0.320 0.358 1.0
N N13 1 0.440 0.320 0.642 1.0
N N14 1 0.560 0.820 0.642 1.0
N N15 1 0.560 0.820 0.358 1.0
[/CIF]
| false |
YCuSi | 5.378919 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.098
_cell_length_b 4.098
_cell_length_c 7.665
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuSi
_chemical_formula_sum 'Y2 Cu2 Si2'
_cell_volume 111.468
_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 0.500 1.0
Y Y1 1 0.000 0.000 0.000 1.0
Cu Cu2 1 0.333 0.667 0.250 1.0
Cu Cu3 1 0.667 0.333 0.750 1.0
Si Si4 1 0.667 0.333 0.250 1.0
Si Si5 1 0.333 0.667 0.750 1.0
[/CIF]
| false |
Mg14NbFeO16 | 3.878 | Pmmm | 47 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.634
_cell_length_b 8.643
_cell_length_c 4.275
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NbFeO16
_chemical_formula_sum 'Mg14 Nb1 Fe1 O16'
_cell_volume 319.010
_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 0.500 0.000 0.000 1.0
Mg Mg1 1 0.500 0.500 0.000 1.0
Mg Mg2 1 0.000 0.246 0.500 1.0
Mg Mg3 1 0.000 0.754 0.500 1.0
Mg Mg4 1 0.500 0.249 0.500 1.0
Mg Mg5 1 0.500 0.751 0.500 1.0
Mg Mg6 1 0.253 0.000 0.500 1.0
Mg Mg7 1 0.255 0.500 0.500 1.0
Mg Mg8 1 0.747 0.000 0.500 1.0
Mg Mg9 1 0.745 0.500 0.500 1.0
Mg Mg10 1 0.253 0.247 0.000 1.0
Mg Mg11 1 0.253 0.753 0.000 1.0
Mg Mg12 1 0.747 0.247 0.000 1.0
Mg Mg13 1 0.747 0.753 0.000 1.0
Nb Nb14 1 0.000 0.500 0.000 1.0
Fe Fe15 1 0.000 0.000 0.000 1.0
O O16 1 0.258 0.000 0.000 1.0
O O17 1 0.262 0.500 0.000 1.0
O O18 1 0.742 0.000 0.000 1.0
O O19 1 0.738 0.500 0.000 1.0
O O20 1 0.249 0.250 0.500 1.0
O O21 1 0.249 0.750 0.500 1.0
O O22 1 0.751 0.250 0.500 1.0
O O23 1 0.751 0.750 0.500 1.0
O O24 1 0.000 0.000 0.500 1.0
O O25 1 0.000 0.500 0.500 1.0
O O26 1 0.500 0.000 0.500 1.0
O O27 1 0.500 0.500 0.500 1.0
O O28 1 0.000 0.244 0.000 1.0
O O29 1 0.000 0.756 0.000 1.0
O O30 1 0.500 0.250 0.000 1.0
O O31 1 0.500 0.750 0.000 1.0
[/CIF]
| false |
TaAlNi | 10.448081 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.919
_cell_length_b 5.012
_cell_length_c 7.989
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.629
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAlNi
_chemical_formula_sum 'Ta4 Al4 Ni4'
_cell_volume 169.500
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.666 0.333 0.551 1.0
Ta Ta1 1 0.327 0.663 0.430 1.0
Ta Ta2 1 0.327 0.663 0.070 1.0
Ta Ta3 1 0.666 0.333 0.949 1.0
Al Al4 1 0.986 0.993 0.488 1.0
Al Al5 1 0.986 0.993 0.012 1.0
Al Al6 1 0.185 0.350 0.750 1.0
Al Al7 1 0.185 0.835 0.750 1.0
Ni Ni8 1 0.676 0.838 0.750 1.0
Ni Ni9 1 0.828 0.654 0.250 1.0
Ni Ni10 1 0.828 0.173 0.250 1.0
Ni Ni11 1 0.342 0.171 0.250 1.0
[/CIF]
| false |
NaMg2Cd | 0.217072 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.488
_cell_length_b 12.591
_cell_length_c 12.591
_cell_angle_alpha 60.193
_cell_angle_beta 60.270
_cell_angle_gamma 60.270
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg2Cd
_chemical_formula_sum 'Na1 Mg2 Cd1'
_cell_volume 1407.627
_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 0.000 0.000 0.000 1.0
Mg Mg1 1 0.746 0.000 0.000 1.0
Mg Mg2 1 0.254 0.000 0.000 1.0
Cd Cd3 1 0.500 0.000 0.000 1.0
[/CIF]
| false |
Yb2H6Ru | 8.649107 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.974
_cell_length_b 4.974
_cell_length_c 4.974
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2H6Ru
_chemical_formula_sum 'Yb2 H6 Ru1'
_cell_volume 87.009
_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
Yb Yb0 1 0.250 0.250 0.250 1.0
Yb Yb1 1 0.750 0.750 0.750 1.0
H H2 1 0.758 0.242 0.242 1.0
H H3 1 0.758 0.758 0.242 1.0
H H4 1 0.242 0.758 0.242 1.0
H H5 1 0.758 0.242 0.758 1.0
H H6 1 0.242 0.242 0.758 1.0
H H7 1 0.242 0.758 0.758 1.0
Ru Ru8 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
NaCaTaSi(SO6)2 | 3.171747 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.031
_cell_length_b 9.031
_cell_length_c 23.373
_cell_angle_alpha 90.143
_cell_angle_beta 89.857
_cell_angle_gamma 119.484
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaTaSi(SO6)2
_chemical_formula_sum 'Na6 Ca6 Ta6 Si6 S12 O72'
_cell_volume 1659.281
_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
Na Na0 1 0.976 0.994 0.493 1.0
Na Na1 1 0.006 0.024 0.993 1.0
Na Na2 1 0.673 0.314 0.827 1.0
Na Na3 1 0.686 0.327 0.327 1.0
Na Na4 1 0.331 0.641 0.161 1.0
Na Na5 1 0.359 0.669 0.661 1.0
Ca Ca6 1 0.994 0.002 0.354 1.0
Ca Ca7 1 0.998 0.006 0.854 1.0
Ca Ca8 1 0.664 0.331 0.687 1.0
Ca Ca9 1 0.669 0.336 0.187 1.0
Ca Ca10 1 0.330 0.658 0.020 1.0
Ca Ca11 1 0.342 0.670 0.520 1.0
Ta Ta12 1 0.977 0.987 0.647 1.0
Ta Ta13 1 0.013 0.023 0.147 1.0
Ta Ta14 1 0.667 0.335 0.981 1.0
Ta Ta15 1 0.665 0.333 0.481 1.0
Ta Ta16 1 0.339 0.673 0.314 1.0
Ta Ta17 1 0.327 0.661 0.814 1.0
Si Si18 1 0.007 0.307 0.254 1.0
Si Si19 1 0.693 0.993 0.754 1.0
Si Si20 1 0.664 0.624 0.586 1.0
Si Si21 1 0.376 0.336 0.086 1.0
Si Si22 1 0.034 0.371 0.919 1.0
Si Si23 1 0.629 0.966 0.419 1.0
S S24 1 0.285 0.989 0.250 1.0
S S25 1 0.704 0.713 0.251 1.0
S S26 1 0.287 0.296 0.751 1.0
S S27 1 0.011 0.715 0.750 1.0
S S28 1 0.953 0.323 0.583 1.0
S S29 1 0.368 0.048 0.583 1.0
S S30 1 0.952 0.632 0.083 1.0
S S31 1 0.677 0.047 0.083 1.0
S S32 1 0.620 0.655 0.917 1.0
S S33 1 0.346 0.963 0.917 1.0
S S34 1 0.345 0.380 0.417 1.0
S S35 1 0.037 0.654 0.417 1.0
O O36 1 0.208 0.008 0.302 1.0
O O37 1 0.802 0.787 0.302 1.0
O O38 1 0.992 0.192 0.306 1.0
O O39 1 0.213 0.198 0.802 1.0
O O40 1 0.992 0.792 0.802 1.0
O O41 1 0.808 0.008 0.806 1.0
O O42 1 0.804 0.970 0.693 1.0
O O43 1 0.179 0.214 0.698 1.0
O O44 1 0.036 0.828 0.698 1.0
O O45 1 0.786 0.821 0.198 1.0
O O46 1 0.030 0.196 0.193 1.0
O O47 1 0.172 0.964 0.198 1.0
O O48 1 0.877 0.342 0.635 1.0
O O49 1 0.471 0.120 0.634 1.0
O O50 1 0.663 0.529 0.641 1.0
O O51 1 0.880 0.529 0.134 1.0
O O52 1 0.658 0.123 0.135 1.0
O O53 1 0.471 0.337 0.141 1.0
O O54 1 0.478 0.308 0.027 1.0
O O55 1 0.839 0.535 0.030 1.0
O O56 1 0.705 0.161 0.031 1.0
O O57 1 0.465 0.161 0.530 1.0
O O58 1 0.692 0.522 0.527 1.0
O O59 1 0.839 0.295 0.531 1.0
O O60 1 0.549 0.686 0.968 1.0
O O61 1 0.140 0.470 0.973 1.0
O O62 1 0.328 0.869 0.969 1.0
O O63 1 0.530 0.860 0.473 1.0
O O64 1 0.314 0.451 0.468 1.0
O O65 1 0.131 0.672 0.469 1.0
O O66 1 0.127 0.630 0.365 1.0
O O67 1 0.498 0.859 0.360 1.0
O O68 1 0.368 0.493 0.365 1.0
O O69 1 0.141 0.502 0.860 1.0
O O70 1 0.370 0.873 0.865 1.0
O O71 1 0.507 0.632 0.865 1.0
O O72 1 0.010 0.798 0.408 1.0
O O73 1 0.818 1.000 0.416 1.0
O O74 1 0.211 0.206 0.408 1.0
O O75 1 0.000 0.182 0.916 1.0
O O76 1 0.202 0.990 0.908 1.0
O O77 1 0.794 0.789 0.908 1.0
O O78 1 0.968 0.161 0.588 1.0
O O79 1 0.202 0.051 0.587 1.0
O O80 1 0.856 0.821 0.593 1.0
O O81 1 0.949 0.798 0.087 1.0
O O82 1 0.839 0.032 0.088 1.0
O O83 1 0.179 0.144 0.093 1.0
O O84 1 0.659 0.148 0.747 1.0
O O85 1 0.461 0.332 0.744 1.0
O O86 1 0.872 0.544 0.742 1.0
O O87 1 0.668 0.539 0.244 1.0
O O88 1 0.852 0.341 0.247 1.0
O O89 1 0.456 0.128 0.242 1.0
O O90 1 0.623 0.487 0.923 1.0
O O91 1 0.840 0.363 0.927 1.0
O O92 1 0.509 0.136 0.922 1.0
O O93 1 0.637 0.160 0.427 1.0
O O94 1 0.513 0.377 0.423 1.0
O O95 1 0.864 0.491 0.422 1.0
O O96 1 0.334 0.486 0.082 1.0
O O97 1 0.125 0.667 0.075 1.0
O O98 1 0.534 0.879 0.074 1.0
O O99 1 0.333 0.875 0.575 1.0
O O100 1 0.514 0.666 0.582 1.0
O O101 1 0.121 0.466 0.574 1.0
O O102 1 0.293 0.822 0.255 1.0
O O103 1 0.528 0.705 0.257 1.0
O O104 1 0.191 0.494 0.261 1.0
O O105 1 0.295 0.472 0.757 1.0
O O106 1 0.178 0.707 0.755 1.0
O O107 1 0.506 0.809 0.761 1.0
[/CIF]
| true |
LiNb5O8 | 5.121634 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.770
_cell_length_b 8.209
_cell_length_c 10.305
_cell_angle_alpha 70.177
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNb5O8
_chemical_formula_sum 'Li4 Nb20 O32'
_cell_volume 777.440
_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 0.431 0.616 0.520 1.0
Li Li1 1 0.069 0.616 0.020 1.0
Li Li2 1 0.931 0.384 0.980 1.0
Li Li3 1 0.569 0.384 0.480 1.0
Nb Nb4 1 0.646 0.007 0.900 1.0
Nb Nb5 1 0.388 0.794 0.895 1.0
Nb Nb6 1 0.854 0.007 0.400 1.0
Nb Nb7 1 0.879 0.791 0.706 1.0
Nb Nb8 1 0.112 0.794 0.395 1.0
Nb Nb9 1 0.119 0.603 0.689 1.0
Nb Nb10 1 0.621 0.791 0.206 1.0
Nb Nb11 1 0.867 0.623 0.517 1.0
Nb Nb12 1 0.367 0.377 0.983 1.0
Nb Nb13 1 0.619 0.397 0.811 1.0
Nb Nb14 1 0.381 0.603 0.189 1.0
Nb Nb15 1 0.633 0.623 0.017 1.0
Nb Nb16 1 0.133 0.377 0.483 1.0
Nb Nb17 1 0.379 0.209 0.794 1.0
Nb Nb18 1 0.881 0.397 0.311 1.0
Nb Nb19 1 0.888 0.206 0.605 1.0
Nb Nb20 1 0.121 0.209 0.294 1.0
Nb Nb21 1 0.146 0.993 0.600 1.0
Nb Nb22 1 0.612 0.206 0.105 1.0
Nb Nb23 1 0.354 0.993 0.100 1.0
O O24 1 0.270 0.989 0.922 1.0
O O25 1 0.995 0.993 0.735 1.0
O O26 1 0.230 0.989 0.422 1.0
O O27 1 0.751 0.799 0.872 1.0
O O28 1 0.256 0.782 0.729 1.0
O O29 1 0.505 0.993 0.235 1.0
O O30 1 0.500 0.592 0.856 1.0
O O31 1 0.997 0.604 0.848 1.0
O O32 1 0.749 0.799 0.372 1.0
O O33 1 0.747 0.606 0.681 1.0
O O34 1 0.244 0.782 0.229 1.0
O O35 1 0.738 0.398 0.981 1.0
O O36 1 0.238 0.602 0.519 1.0
O O37 1 1.000 0.592 0.356 1.0
O O38 1 0.247 0.394 0.819 1.0
O O39 1 0.503 0.604 0.348 1.0
O O40 1 0.497 0.396 0.652 1.0
O O41 1 0.753 0.606 0.181 1.0
O O42 1 0.000 0.408 0.644 1.0
O O43 1 0.762 0.398 0.481 1.0
O O44 1 0.262 0.602 0.019 1.0
O O45 1 0.756 0.218 0.771 1.0
O O46 1 0.253 0.394 0.319 1.0
O O47 1 0.251 0.201 0.628 1.0
O O48 1 0.003 0.396 0.152 1.0
O O49 1 0.500 0.408 0.144 1.0
O O50 1 0.495 0.007 0.765 1.0
O O51 1 0.744 0.218 0.271 1.0
O O52 1 0.249 0.201 0.128 1.0
O O53 1 0.770 0.011 0.578 1.0
O O54 1 0.005 0.007 0.265 1.0
O O55 1 0.730 0.011 0.078 1.0
[/CIF]
| true |
Ce4H11 | 5.709638 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.513
_cell_length_b 6.717
_cell_length_c 5.513
_cell_angle_alpha 114.230
_cell_angle_beta 90.000
_cell_angle_gamma 65.771
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4H11
_chemical_formula_sum 'Ce4 H11'
_cell_volume 166.225
_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 0.500 0.750 1.0
Ce Ce1 1 0.507 0.986 0.493 1.0
Ce Ce2 1 0.250 0.500 0.250 1.0
Ce Ce3 1 0.993 0.014 0.007 1.0
H H4 1 0.365 0.743 0.108 1.0
H H5 1 0.135 0.257 0.865 1.0
H H6 1 0.892 0.743 0.635 1.0
H H7 1 0.608 0.257 0.392 1.0
H H8 1 0.608 0.257 0.865 1.0
H H9 1 0.365 0.743 0.635 1.0
H H10 1 0.135 0.257 0.392 1.0
H H11 1 0.892 0.743 0.108 1.0
H H12 1 0.000 1.000 0.500 1.0
H H13 1 0.750 0.500 0.250 1.0
H H14 1 0.500 0.000 0.000 1.0
[/CIF]
| false |
Sb2Te2Se | 5.954733 | R3m | 160 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.568
_cell_length_b 10.568
_cell_length_c 10.568
_cell_angle_alpha 23.223
_cell_angle_beta 23.223
_cell_angle_gamma 23.223
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2Te2Se
_chemical_formula_sum 'Sb2 Te2 Se1'
_cell_volume 161.092
_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
Sb Sb0 1 0.398 0.398 0.398 1.0
Sb Sb1 1 0.599 0.599 0.599 1.0
Te Te2 1 0.788 0.788 0.788 1.0
Te Te3 1 0.997 0.997 0.997 1.0
Se Se4 1 0.218 0.218 0.218 1.0
[/CIF]
| false |
Cs2CoSiO4 | 4.448205 | Cmc2_1 | 36 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.888
_cell_length_b 7.062
_cell_length_c 8.233
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 114.635
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CoSiO4
_chemical_formula_sum 'Cs4 Co2 Si2 O8'
_cell_volume 311.208
_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
Co Co0 1 0.207 0.414 0.194 1.0
Co Co1 1 0.793 0.586 0.694 1.0
Cs Cs2 1 0.923 0.847 0.273 1.0
Cs Cs3 1 0.077 0.153 0.773 1.0
Cs Cs4 1 0.406 0.811 0.917 1.0
Cs Cs5 1 0.594 0.189 0.417 1.0
O O6 1 0.353 0.707 0.293 1.0
O O7 1 0.647 0.293 0.793 1.0
O O8 1 0.174 0.348 0.438 1.0
O O9 1 0.826 0.652 0.938 1.0
O O10 1 0.567 0.678 0.580 1.0
O O11 1 0.433 0.322 0.080 1.0
O O12 1 0.111 0.678 0.580 1.0
O O13 1 0.889 0.322 0.080 1.0
Si Si14 1 0.301 0.603 0.479 1.0
Si Si15 1 0.699 0.397 0.979 1.0
[/CIF]
| false |
RbTa2O6 | 6.020041 | Ima2 | 46 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.511
_cell_length_b 7.511
_cell_length_c 7.511
_cell_angle_alpha 120.082
_cell_angle_beta 119.885
_cell_angle_gamma 90.029
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTa2O6
_chemical_formula_sum 'Rb2 Ta4 O12'
_cell_volume 299.756
_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 0.217 0.903 0.813 1.0
Rb Rb1 1 0.910 0.097 0.313 1.0
Ta Ta2 1 0.003 0.500 0.003 1.0
Ta Ta3 1 0.504 0.500 0.503 1.0
Ta Ta4 1 0.503 0.000 0.503 1.0
Ta Ta5 1 0.503 0.500 0.003 1.0
O O6 1 0.559 0.812 0.247 1.0
O O7 1 0.189 0.438 0.251 1.0
O O8 1 0.560 0.434 0.247 1.0
O O9 1 0.189 0.812 0.251 1.0
O O10 1 0.189 0.438 0.877 1.0
O O11 1 0.560 0.812 0.626 1.0
O O12 1 0.435 0.188 0.747 1.0
O O13 1 0.813 0.562 0.751 1.0
O O14 1 0.439 0.562 0.751 1.0
O O15 1 0.813 0.188 0.747 1.0
O O16 1 0.813 0.566 0.126 1.0
O O17 1 0.439 0.188 0.377 1.0
[/CIF]
| false |
LaHg3 | 10.176838 | P-6m2 | 187 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.040
_cell_length_b 4.040
_cell_length_c 8.548
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHg3
_chemical_formula_sum 'La1 Hg3'
_cell_volume 120.855
_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
La La0 1 0.000 0.000 0.500 1.0
Hg Hg1 1 0.000 0.000 0.000 1.0
Hg Hg2 1 0.333 0.667 0.767 1.0
Hg Hg3 1 0.333 0.667 0.233 1.0
[/CIF]
| false |
Na2VO3 | 3.674091 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.505
_cell_length_b 9.674
_cell_length_c 5.506
_cell_angle_alpha 101.190
_cell_angle_beta 71.287
_cell_angle_gamma 78.892
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2VO3
_chemical_formula_sum 'Na8 V4 O12'
_cell_volume 261.990
_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
Na Na0 1 0.007 0.987 0.493 1.0
Na Na1 1 0.577 0.844 0.422 1.0
Na Na2 1 0.172 0.655 0.329 1.0
Na Na3 1 0.744 0.511 0.254 1.0
Na Na4 1 0.254 0.487 0.743 1.0
Na Na5 1 0.327 0.345 0.172 1.0
Na Na6 1 0.420 0.155 0.576 1.0
Na Na7 1 0.494 0.013 0.006 1.0
V V8 1 0.082 0.828 0.916 1.0
V V9 1 0.662 0.670 0.837 1.0
V V10 1 0.834 0.329 0.661 1.0
V V11 1 0.916 0.171 0.082 1.0
O O12 1 0.346 0.809 0.109 1.0
O O13 1 0.845 0.809 0.702 1.0
O O14 1 0.403 0.691 0.643 1.0
O O15 1 0.904 0.690 0.049 1.0
O O16 1 0.556 0.500 0.942 1.0
O O17 1 0.939 0.499 0.558 1.0
O O18 1 0.048 0.309 0.904 1.0
O O19 1 0.642 0.307 0.402 1.0
O O20 1 0.700 0.190 0.844 1.0
O O21 1 0.107 0.191 0.345 1.0
O O22 1 0.191 0.001 0.808 1.0
O O23 1 0.810 0.998 0.190 1.0
[/CIF]
| false |
CaFeSn(PO4)3 | 3.509793 | R3c | 161 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.863
_cell_length_b 8.863
_cell_length_c 8.863
_cell_angle_alpha 58.266
_cell_angle_beta 58.266
_cell_angle_gamma 58.266
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFeSn(PO4)3
_chemical_formula_sum 'Ca2 Fe2 Sn2 P6 O24'
_cell_volume 472.687
_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 0.997 0.997 0.997 1.0
Ca Ca1 1 0.497 0.497 0.497 1.0
Fe Fe2 1 0.353 0.353 0.353 1.0
Fe Fe3 1 0.853 0.853 0.853 1.0
Sn Sn4 1 0.147 0.147 0.147 1.0
Sn Sn5 1 0.647 0.647 0.647 1.0
P P6 1 0.750 0.045 0.459 1.0
P P7 1 0.045 0.459 0.750 1.0
P P8 1 0.459 0.750 0.045 1.0
P P9 1 0.545 0.250 0.959 1.0
P P10 1 0.959 0.545 0.250 1.0
P P11 1 0.250 0.959 0.545 1.0
O O12 1 0.301 0.118 0.504 1.0
O O13 1 0.504 0.301 0.118 1.0
O O14 1 0.917 0.066 0.269 1.0
O O15 1 0.118 0.504 0.301 1.0
O O16 1 0.801 0.004 0.618 1.0
O O17 1 0.582 0.229 0.440 1.0
O O18 1 0.066 0.269 0.917 1.0
O O19 1 0.229 0.440 0.582 1.0
O O20 1 0.440 0.582 0.229 1.0
O O21 1 0.383 0.210 0.983 1.0
O O22 1 0.729 0.082 0.940 1.0
O O23 1 0.983 0.383 0.210 1.0
O O24 1 0.004 0.618 0.801 1.0
O O25 1 0.269 0.917 0.066 1.0
O O26 1 0.618 0.801 0.004 1.0
O O27 1 0.566 0.417 0.769 1.0
O O28 1 0.769 0.566 0.417 1.0
O O29 1 0.940 0.729 0.082 1.0
O O30 1 0.417 0.769 0.566 1.0
O O31 1 0.210 0.983 0.383 1.0
O O32 1 0.883 0.483 0.710 1.0
O O33 1 0.082 0.940 0.729 1.0
O O34 1 0.483 0.710 0.883 1.0
O O35 1 0.710 0.883 0.483 1.0
[/CIF]
| false |
BaTbMn2O6 | 6.89736 | Pmma | 51 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.536
_cell_length_b 5.582
_cell_length_c 7.824
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbMn2O6
_chemical_formula_sum 'Ba2 Tb2 Mn4 O12'
_cell_volume 241.773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.750 0.259 0.500 1.0
Ba Ba1 1 0.250 0.741 0.500 1.0
Tb Tb2 1 0.750 0.259 0.000 1.0
Tb Tb3 1 0.250 0.741 0.000 1.0
Mn Mn4 1 0.750 0.751 0.758 1.0
Mn Mn5 1 0.250 0.249 0.242 1.0
Mn Mn6 1 0.750 0.751 0.242 1.0
Mn Mn7 1 0.250 0.249 0.758 1.0
O O8 1 0.000 0.500 0.754 1.0
O O9 1 0.500 0.500 0.246 1.0
O O10 1 0.000 0.500 0.246 1.0
O O11 1 0.500 0.500 0.754 1.0
O O12 1 0.750 0.782 0.500 1.0
O O13 1 0.250 0.218 0.500 1.0
O O14 1 0.750 0.679 0.000 1.0
O O15 1 0.250 0.321 0.000 1.0
O O16 1 0.500 0.000 0.807 1.0
O O17 1 0.000 0.000 0.193 1.0
O O18 1 0.500 0.000 0.193 1.0
O O19 1 0.000 0.000 0.807 1.0
[/CIF]
| false |
TiCl3 | 2.644301 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.032
_cell_length_b 6.032
_cell_length_c 6.170
_cell_angle_alpha 89.917
_cell_angle_beta 89.917
_cell_angle_gamma 120.378
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCl3
_chemical_formula_sum 'Ti2 Cl6'
_cell_volume 193.698
_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 0.677 0.323 0.000 1.0
Ti Ti1 1 0.323 0.677 0.000 1.0
Cl Cl2 1 0.655 0.655 0.787 1.0
Cl Cl3 1 0.345 0.345 0.213 1.0
Cl Cl4 1 0.998 0.345 0.766 1.0
Cl Cl5 1 0.345 0.998 0.766 1.0
Cl Cl6 1 0.655 0.002 0.234 1.0
Cl Cl7 1 0.002 0.655 0.234 1.0
[/CIF]
| false |
NaEu(GeO3)4 | 5.186932 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.229
_cell_length_b 5.229
_cell_length_c 7.704
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 92.204
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEu(GeO3)4
_chemical_formula_sum 'Na1 Eu1 Ge4 O12'
_cell_volume 210.493
_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 0.987 0.013 0.000 1.0
Eu Eu1 1 0.521 0.479 0.500 1.0
Ge Ge2 1 0.500 0.996 0.237 1.0
Ge Ge3 1 0.500 0.996 0.763 1.0
Ge Ge4 1 0.004 0.500 0.763 1.0
Ge Ge5 1 0.004 0.500 0.237 1.0
O O6 1 0.302 0.299 0.256 1.0
O O7 1 0.701 0.698 0.256 1.0
O O8 1 0.701 0.698 0.744 1.0
O O9 1 0.302 0.299 0.744 1.0
O O10 1 0.202 0.798 0.206 1.0
O O11 1 0.789 0.211 0.302 1.0
O O12 1 0.789 0.211 0.698 1.0
O O13 1 0.202 0.798 0.794 1.0
O O14 1 0.552 0.042 0.000 1.0
O O15 1 0.450 0.953 0.500 1.0
O O16 1 0.958 0.448 0.000 1.0
O O17 1 0.047 0.550 0.500 1.0
[/CIF]
| false |
Tm4MgTi2O10 | 6.640869 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.493
_cell_length_b 5.736
_cell_length_c 8.484
_cell_angle_alpha 71.569
_cell_angle_beta 100.997
_cell_angle_gamma 78.444
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4MgTi2O10
_chemical_formula_sum 'Tm4 Mg1 Ti2 O10'
_cell_volume 238.989
_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
Tm Tm0 1 0.669 0.782 0.716 1.0
Tm Tm1 1 0.724 0.585 0.374 1.0
Tm Tm2 1 0.336 0.382 0.625 1.0
Tm Tm3 1 0.383 0.209 0.267 1.0
Mg Mg4 1 0.351 0.871 0.970 1.0
Ti Ti5 1 0.031 0.987 0.499 1.0
Ti Ti6 1 0.823 0.119 0.030 1.0
O O7 1 0.725 0.881 0.949 1.0
O O8 1 0.407 0.775 0.477 1.0
O O9 1 0.971 0.632 0.609 1.0
O O10 1 0.600 0.416 0.843 1.0
O O11 1 0.452 0.563 0.169 1.0
O O12 1 0.089 0.342 0.385 1.0
O O13 1 0.656 0.192 0.525 1.0
O O14 1 0.260 0.994 0.715 1.0
O O15 1 0.164 0.135 0.049 1.0
O O16 1 0.783 0.988 0.264 1.0
[/CIF]
| false |
Mn2ZnO4 | 4.965895 | Imma | 74 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.130
_cell_length_b 6.130
_cell_length_c 6.130
_cell_angle_alpha 121.185
_cell_angle_beta 121.071
_cell_angle_gamma 88.057
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2ZnO4
_chemical_formula_sum 'Mn4 Zn2 O8'
_cell_volume 160.027
_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 0.638 0.888 0.750 1.0
Mn Mn1 1 0.362 0.112 0.250 1.0
Mn Mn2 1 0.000 0.000 0.500 1.0
Mn Mn3 1 0.000 0.500 0.000 1.0
Zn Zn4 1 0.500 0.500 0.000 1.0
Zn Zn5 1 0.000 0.500 0.500 1.0
O O6 1 0.221 0.237 0.516 1.0
O O7 1 0.217 0.248 0.969 1.0
O O8 1 0.221 0.705 0.984 1.0
O O9 1 0.779 0.248 0.531 1.0
O O10 1 0.221 0.752 0.469 1.0
O O11 1 0.783 0.752 0.031 1.0
O O12 1 0.779 0.295 0.016 1.0
O O13 1 0.779 0.763 0.484 1.0
[/CIF]
| false |
Fe3SbN | 8.69535 | Imma | 74 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.454
_cell_length_b 5.461
_cell_length_c 5.461
_cell_angle_alpha 60.915
_cell_angle_beta 60.040
_cell_angle_gamma 60.040
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3SbN
_chemical_formula_sum 'Fe6 Sb2 N2'
_cell_volume 115.842
_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 0.274 0.226 0.726 1.0
Fe Fe1 1 0.226 0.774 0.274 1.0
Fe Fe2 1 0.726 0.774 0.274 1.0
Fe Fe3 1 0.774 0.226 0.726 1.0
Fe Fe4 1 0.250 0.296 0.204 1.0
Fe Fe5 1 0.750 0.704 0.796 1.0
Sb Sb6 1 0.750 0.252 0.248 1.0
Sb Sb7 1 0.250 0.748 0.752 1.0
N N8 1 0.500 0.000 0.000 1.0
N N9 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
Na3MnPCO7 | 2.837711 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.322
_cell_length_b 6.745
_cell_length_c 9.092
_cell_angle_alpha 90.005
_cell_angle_beta 89.998
_cell_angle_gamma 89.993
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3MnPCO7
_chemical_formula_sum 'Na6 Mn2 P2 C2 O14'
_cell_volume 326.393
_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
C C0 1 0.501 0.737 0.850 1.0
C C1 1 0.499 0.237 0.150 1.0
Mn Mn2 1 0.979 0.738 0.706 1.0
Mn Mn3 1 0.021 0.238 0.294 1.0
Na Na4 1 0.998 0.484 0.998 1.0
Na Na5 1 0.002 0.984 0.002 1.0
Na Na6 1 0.558 0.225 0.834 1.0
Na Na7 1 0.442 0.725 0.166 1.0
Na Na8 1 0.505 0.490 0.505 1.0
Na Na9 1 0.495 0.990 0.495 1.0
O O10 1 0.678 0.737 0.949 1.0
O O11 1 0.322 0.237 0.051 1.0
O O12 1 0.265 0.733 0.893 1.0
O O13 1 0.735 0.234 0.107 1.0
O O14 1 0.934 0.054 0.750 1.0
O O15 1 0.066 0.554 0.250 1.0
O O16 1 0.925 0.423 0.747 1.0
O O17 1 0.075 0.923 0.253 1.0
O O18 1 0.557 0.742 0.712 1.0
O O19 1 0.443 0.242 0.288 1.0
O O20 1 0.303 0.240 0.634 1.0
O O21 1 0.698 0.740 0.367 1.0
O O22 1 0.874 0.234 0.507 1.0
O O23 1 0.127 0.734 0.493 1.0
P P24 1 0.016 0.238 0.657 1.0
P P25 1 0.984 0.738 0.343 1.0
[/CIF]
| false |
Zn4CuN3 | 5.12446 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.417
_cell_length_b 6.942
_cell_length_c 12.058
_cell_angle_alpha 88.874
_cell_angle_beta 91.162
_cell_angle_gamma 117.588
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn4CuN3
_chemical_formula_sum 'Zn16 Cu4 N12'
_cell_volume 475.955
_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 0.691 0.193 0.888 1.0
Zn Zn1 1 0.598 0.839 0.456 1.0
Zn Zn2 1 0.333 0.235 0.148 1.0
Zn Zn3 1 0.785 0.568 0.731 1.0
Zn Zn4 1 0.205 0.659 0.020 1.0
Zn Zn5 1 0.057 0.750 0.522 1.0
Zn Zn6 1 0.725 0.356 0.449 1.0
Zn Zn7 1 0.279 0.685 0.265 1.0
Zn Zn8 1 0.229 0.599 0.747 1.0
Zn Zn9 1 0.897 0.141 0.309 1.0
Zn Zn10 1 0.829 0.195 0.651 1.0
Zn Zn11 1 0.242 0.271 0.933 1.0
Zn Zn12 1 0.186 0.405 0.511 1.0
Zn Zn13 1 0.669 0.038 0.093 1.0
Zn Zn14 1 0.267 0.106 0.704 1.0
Zn Zn15 1 0.821 0.728 0.254 1.0
Cu Cu16 1 0.774 0.465 0.084 1.0
Cu Cu17 1 0.637 0.796 0.913 1.0
Cu Cu18 1 0.454 0.444 0.349 1.0
Cu Cu19 1 0.987 0.895 0.049 1.0
N N20 1 0.048 0.703 0.145 1.0
N N21 1 0.085 0.788 0.685 1.0
N N22 1 0.614 0.256 0.742 1.0
N N23 1 0.261 0.681 0.433 1.0
N N24 1 0.330 0.577 0.901 1.0
N N25 1 0.823 0.145 0.479 1.0
N N26 1 0.898 0.065 0.953 1.0
N N27 1 0.200 0.337 0.252 1.0
N N28 1 0.175 0.331 0.668 1.0
N N29 1 0.635 0.893 0.233 1.0
N N30 1 0.513 0.220 0.025 1.0
N N31 1 0.751 0.637 0.421 1.0
[/CIF]
| false |
TaIn(CuSe2)2 | 5.930447 | P-42c | 112 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.819
_cell_length_b 5.819
_cell_length_c 12.217
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaIn(CuSe2)2
_chemical_formula_sum 'Ta2 In2 Cu4 Se8'
_cell_volume 413.674
_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
Ta Ta0 1 0.000 0.000 0.000 1.0
Ta Ta1 1 0.000 0.000 0.500 1.0
In In2 1 0.500 0.000 0.250 1.0
In In3 1 0.000 0.500 0.750 1.0
Cu Cu4 1 0.000 0.500 0.250 1.0
Cu Cu5 1 0.500 0.000 0.750 1.0
Cu Cu6 1 0.500 0.500 0.000 1.0
Cu Cu7 1 0.500 0.500 0.500 1.0
Se Se8 1 0.212 0.281 0.111 1.0
Se Se9 1 0.788 0.719 0.111 1.0
Se Se10 1 0.281 0.788 0.889 1.0
Se Se11 1 0.788 0.281 0.389 1.0
Se Se12 1 0.719 0.212 0.889 1.0
Se Se13 1 0.212 0.719 0.389 1.0
Se Se14 1 0.719 0.788 0.611 1.0
Se Se15 1 0.281 0.212 0.611 1.0
[/CIF]
| false |
MgCr4Hg4(H2O9)2 | 4.81797 | C2 | 5 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.567
_cell_length_b 6.567
_cell_length_c 17.788
_cell_angle_alpha 56.016
_cell_angle_beta 123.984
_cell_angle_gamma 130.940
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCr4Hg4(H2O9)2
_chemical_formula_sum 'Mg1 Cr4 Hg4 H4 O18'
_cell_volume 457.244
_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 0.875 0.875 0.750 1.0
Cr Cr1 1 0.809 0.313 0.578 1.0
Cr Cr2 1 0.313 0.809 0.922 1.0
Cr Cr3 1 0.274 0.630 0.395 1.0
Cr Cr4 1 0.630 0.274 0.105 1.0
Hg Hg5 1 0.040 0.929 0.591 1.0
Hg Hg6 1 0.929 0.040 0.909 1.0
Hg Hg7 1 0.072 0.035 0.370 1.0
Hg Hg8 1 0.035 0.072 0.130 1.0
H H9 1 0.432 0.366 0.804 1.0
H H10 1 0.366 0.432 0.696 1.0
H H11 1 0.442 0.603 0.210 1.0
H H12 1 0.603 0.442 0.290 1.0
O O13 1 0.038 0.153 0.638 1.0
O O14 1 0.153 0.038 0.862 1.0
O O15 1 0.047 0.762 0.336 1.0
O O16 1 0.762 0.047 0.164 1.0
O O17 1 0.684 0.136 0.671 1.0
O O18 1 0.136 0.684 0.829 1.0
O O19 1 0.475 0.790 0.332 1.0
O O20 1 0.790 0.475 0.168 1.0
O O21 1 0.069 0.683 0.565 1.0
O O22 1 0.683 0.069 0.935 1.0
O O23 1 0.062 0.271 0.410 1.0
O O24 1 0.271 0.062 0.090 1.0
O O25 1 0.598 0.269 0.474 1.0
O O26 1 0.269 0.598 0.026 1.0
O O27 1 0.468 0.675 0.500 1.0
O O28 1 0.675 0.468 0.000 1.0
O O29 1 0.510 0.510 0.750 1.0
O O30 1 0.411 0.411 0.250 1.0
[/CIF]
| false |
Yb5Au3 | 11.802418 | I4/mcm | 140 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.653
_cell_length_b 7.653
_cell_length_c 8.844
_cell_angle_alpha 115.638
_cell_angle_beta 115.638
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5Au3
_chemical_formula_sum 'Yb10 Au6'
_cell_volume 409.731
_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
Yb Yb0 1 0.025 0.525 0.713 1.0
Yb Yb1 1 0.475 0.312 0.287 1.0
Yb Yb2 1 0.975 0.475 0.287 1.0
Yb Yb3 1 0.188 0.025 0.713 1.0
Yb Yb4 1 0.688 0.188 0.713 1.0
Yb Yb5 1 0.525 0.688 0.713 1.0
Yb Yb6 1 0.500 0.500 0.000 1.0
Yb Yb7 1 0.812 0.975 0.287 1.0
Yb Yb8 1 0.312 0.812 0.287 1.0
Yb Yb9 1 0.000 0.000 0.000 1.0
Au Au10 1 0.867 0.633 0.000 1.0
Au Au11 1 0.250 0.250 0.500 1.0
Au Au12 1 0.133 0.367 0.000 1.0
Au Au13 1 0.633 0.133 0.000 1.0
Au Au14 1 0.367 0.867 0.000 1.0
Au Au15 1 0.750 0.750 0.500 1.0
[/CIF]
| false |
SmNiC2 | 7.572 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.770
_cell_length_b 3.770
_cell_length_c 3.755
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 106.712
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNiC2
_chemical_formula_sum 'Sm1 Ni1 C2'
_cell_volume 51.113
_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 0.000 1.000 0.000 1.0
Ni Ni1 1 0.611 0.389 0.500 1.0
C C2 1 0.453 0.850 0.500 1.0
C C3 1 0.150 0.547 0.500 1.0
[/CIF]
| false |
MgTi3V5O16 | 3.946143 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.957
_cell_length_b 5.961
_cell_length_c 9.236
_cell_angle_alpha 89.518
_cell_angle_beta 91.059
_cell_angle_gamma 119.449
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi3V5O16
_chemical_formula_sum 'Mg1 Ti3 V5 O16'
_cell_volume 285.557
_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 0.332 0.662 0.878 1.0
Ti Ti1 1 0.133 0.811 0.206 1.0
Ti Ti2 1 0.200 0.339 0.214 1.0
Ti Ti3 1 0.321 0.152 0.690 1.0
V V4 1 0.348 0.670 0.487 1.0
V V5 1 0.664 0.859 0.212 1.0
V V6 1 0.660 0.323 0.984 1.0
V V7 1 0.832 0.168 0.705 1.0
V V8 1 0.830 0.660 0.705 1.0
O O9 1 0.179 0.830 0.596 1.0
O O10 1 0.063 0.538 0.333 1.0
O O11 1 0.330 0.668 0.093 1.0
O O12 1 0.006 0.008 0.306 1.0
O O13 1 0.008 0.001 0.803 1.0
O O14 1 0.181 0.348 0.598 1.0
O O15 1 0.491 0.955 0.329 1.0
O O16 1 0.483 0.525 0.334 1.0
O O17 1 0.338 0.168 0.102 1.0
O O18 1 0.641 0.821 0.596 1.0
O O19 1 0.519 0.470 0.845 1.0
O O20 1 0.517 0.037 0.840 1.0
O O21 1 0.655 0.328 0.601 1.0
O O22 1 0.819 0.665 0.103 1.0
O O23 1 0.957 0.476 0.843 1.0
O O24 1 0.826 0.185 0.100 1.0
[/CIF]
| false |
ZrCoGe | 7.919671 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.032
_cell_length_b 6.528
_cell_length_c 7.099
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCoGe
_chemical_formula_sum 'Zr4 Co4 Ge4'
_cell_volume 186.858
_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
Zr Zr0 1 0.250 0.998 0.796 1.0
Zr Zr1 1 0.250 0.498 0.704 1.0
Zr Zr2 1 0.750 0.002 0.204 1.0
Zr Zr3 1 0.750 0.502 0.296 1.0
Co Co4 1 0.250 0.153 0.435 1.0
Co Co5 1 0.250 0.653 0.065 1.0
Co Co6 1 0.750 0.847 0.565 1.0
Co Co7 1 0.750 0.347 0.935 1.0
Ge Ge8 1 0.250 0.779 0.396 1.0
Ge Ge9 1 0.250 0.279 0.104 1.0
Ge Ge10 1 0.750 0.221 0.604 1.0
Ge Ge11 1 0.750 0.721 0.896 1.0
[/CIF]
| false |
MgCo2(AgO2)2 | 5.973243 | P3m1 | 156 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.092
_cell_length_b 3.092
_cell_length_c 14.166
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCo2(AgO2)2
_chemical_formula_sum 'Mg1 Co2 Ag2 O4'
_cell_volume 117.288
_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 0.333 0.667 0.624 1.0
Co Co1 1 0.000 0.000 0.022 1.0
Co Co2 1 0.000 0.000 0.448 1.0
Ag Ag3 1 0.667 0.333 0.796 1.0
Ag Ag4 1 0.333 0.667 0.241 1.0
O O5 1 0.667 0.333 0.563 1.0
O O6 1 0.333 0.667 0.392 1.0
O O7 1 0.667 0.333 0.952 1.0
O O8 1 0.333 0.667 0.093 1.0
[/CIF]
| false |
ZnCrSiO5 | 4.157739 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.423
_cell_length_b 7.079
_cell_length_c 8.133
_cell_angle_alpha 90.043
_cell_angle_beta 40.730
_cell_angle_gamma 72.277
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCrSiO5
_chemical_formula_sum 'Zn2 Cr2 Si2 O10'
_cell_volume 180.113
_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 0.402 0.240 0.730 1.0
Zn Zn1 1 0.603 0.728 0.258 1.0
Cr Cr2 1 0.498 0.487 0.997 1.0
Cr Cr3 1 0.500 0.986 0.995 1.0
Si Si4 1 0.542 0.230 0.320 1.0
Si Si5 1 0.454 0.742 0.672 1.0
O O6 1 0.519 0.040 0.225 1.0
O O7 1 0.663 0.387 0.147 1.0
O O8 1 0.480 0.932 0.764 1.0
O O9 1 0.330 0.587 0.849 1.0
O O10 1 0.892 0.606 0.340 1.0
O O11 1 0.122 0.835 0.680 1.0
O O12 1 0.107 0.362 0.653 1.0
O O13 1 0.878 0.134 0.309 1.0
O O14 1 0.490 0.737 0.075 1.0
O O15 1 0.509 0.234 0.915 1.0
[/CIF]
| false |
V2(B24C)3 | 2.636194 | P222 | 16 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.027
_cell_length_b 8.751
_cell_length_c 26.242
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2(B24C)3
_chemical_formula_sum 'V4 B144 C6'
_cell_volume 1154.364
_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 0.500 0.168 1.0
V V1 1 0.500 0.500 0.500 1.0
V V2 1 0.500 0.500 0.832 1.0
V V3 1 0.000 0.000 0.000 1.0
B B4 1 0.411 0.415 0.088 1.0
B B5 1 0.412 0.415 0.422 1.0
B B6 1 0.412 0.415 0.755 1.0
B B7 1 0.412 0.585 0.245 1.0
B B8 1 0.412 0.585 0.578 1.0
B B9 1 0.411 0.585 0.912 1.0
B B10 1 0.090 0.920 0.256 1.0
B B11 1 0.088 0.920 0.590 1.0
B B12 1 0.089 0.915 0.922 1.0
B B13 1 0.089 0.085 0.078 1.0
B B14 1 0.088 0.080 0.410 1.0
B B15 1 0.090 0.080 0.744 1.0
B B16 1 0.589 0.585 0.088 1.0
B B17 1 0.588 0.585 0.422 1.0
B B18 1 0.588 0.585 0.755 1.0
B B19 1 0.588 0.415 0.245 1.0
B B20 1 0.588 0.415 0.578 1.0
B B21 1 0.589 0.415 0.912 1.0
B B22 1 0.910 0.080 0.256 1.0
B B23 1 0.912 0.080 0.590 1.0
B B24 1 0.911 0.085 0.922 1.0
B B25 1 0.911 0.915 0.078 1.0
B B26 1 0.912 0.920 0.410 1.0
B B27 1 0.910 0.920 0.744 1.0
B B28 1 0.590 0.735 0.138 1.0
B B29 1 0.588 0.734 0.472 1.0
B B30 1 0.587 0.735 0.805 1.0
B B31 1 0.587 0.265 0.195 1.0
B B32 1 0.588 0.266 0.528 1.0
B B33 1 0.590 0.265 0.862 1.0
B B34 1 0.911 0.230 0.306 1.0
B B35 1 0.912 0.231 0.640 1.0
B B36 1 0.911 0.235 0.972 1.0
B B37 1 0.911 0.765 0.028 1.0
B B38 1 0.912 0.769 0.360 1.0
B B39 1 0.911 0.770 0.694 1.0
B B40 1 0.410 0.265 0.138 1.0
B B41 1 0.412 0.266 0.472 1.0
B B42 1 0.413 0.265 0.805 1.0
B B43 1 0.413 0.735 0.195 1.0
B B44 1 0.412 0.734 0.528 1.0
B B45 1 0.410 0.735 0.862 1.0
B B46 1 0.089 0.770 0.306 1.0
B B47 1 0.088 0.769 0.640 1.0
B B48 1 0.089 0.765 0.972 1.0
B B49 1 0.089 0.235 0.028 1.0
B B50 1 0.088 0.231 0.360 1.0
B B51 1 0.089 0.230 0.694 1.0
B B52 1 0.123 0.377 0.126 1.0
B B53 1 0.125 0.378 0.459 1.0
B B54 1 0.126 0.378 0.793 1.0
B B55 1 0.126 0.622 0.207 1.0
B B56 1 0.125 0.622 0.541 1.0
B B57 1 0.123 0.623 0.874 1.0
B B58 1 0.385 0.877 0.292 1.0
B B59 1 0.385 0.876 0.626 1.0
B B60 1 0.377 0.877 0.959 1.0
B B61 1 0.377 0.123 0.041 1.0
B B62 1 0.385 0.124 0.374 1.0
B B63 1 0.385 0.123 0.708 1.0
B B64 1 0.877 0.623 0.126 1.0
B B65 1 0.875 0.622 0.459 1.0
B B66 1 0.874 0.622 0.793 1.0
B B67 1 0.874 0.378 0.207 1.0
B B68 1 0.875 0.378 0.541 1.0
B B69 1 0.877 0.377 0.874 1.0
B B70 1 0.615 0.123 0.292 1.0
B B71 1 0.615 0.124 0.626 1.0
B B72 1 0.623 0.123 0.959 1.0
B B73 1 0.623 0.877 0.041 1.0
B B74 1 0.615 0.876 0.374 1.0
B B75 1 0.615 0.877 0.708 1.0
B B76 1 0.917 0.257 0.086 1.0
B B77 1 0.922 0.254 0.418 1.0
B B78 1 0.921 0.253 0.751 1.0
B B79 1 0.921 0.747 0.249 1.0
B B80 1 0.922 0.746 0.582 1.0
B B81 1 0.917 0.743 0.914 1.0
B B82 1 0.583 0.758 0.252 1.0
B B83 1 0.582 0.758 0.586 1.0
B B84 1 0.583 0.756 0.919 1.0
B B85 1 0.583 0.244 0.081 1.0
B B86 1 0.582 0.242 0.414 1.0
B B87 1 0.583 0.242 0.748 1.0
B B88 1 0.083 0.743 0.086 1.0
B B89 1 0.078 0.746 0.418 1.0
B B90 1 0.079 0.747 0.751 1.0
B B91 1 0.079 0.253 0.249 1.0
B B92 1 0.078 0.254 0.582 1.0
B B93 1 0.083 0.257 0.914 1.0
B B94 1 0.417 0.242 0.252 1.0
B B95 1 0.418 0.242 0.586 1.0
B B96 1 0.417 0.244 0.919 1.0
B B97 1 0.417 0.756 0.081 1.0
B B98 1 0.418 0.758 0.414 1.0
B B99 1 0.417 0.758 0.748 1.0
B B100 1 0.095 0.417 0.058 1.0
B B101 1 0.097 0.415 0.391 1.0
B B102 1 0.096 0.415 0.724 1.0
B B103 1 0.096 0.585 0.276 1.0
B B104 1 0.097 0.585 0.609 1.0
B B105 1 0.095 0.583 0.942 1.0
B B106 1 0.403 0.917 0.224 1.0
B B107 1 0.403 0.916 0.558 1.0
B B108 1 0.405 0.917 0.891 1.0
B B109 1 0.405 0.083 0.109 1.0
B B110 1 0.403 0.084 0.442 1.0
B B111 1 0.403 0.083 0.776 1.0
B B112 1 0.905 0.583 0.058 1.0
B B113 1 0.903 0.585 0.391 1.0
B B114 1 0.904 0.585 0.724 1.0
B B115 1 0.904 0.415 0.276 1.0
B B116 1 0.903 0.415 0.609 1.0
B B117 1 0.905 0.417 0.942 1.0
B B118 1 0.597 0.083 0.224 1.0
B B119 1 0.597 0.084 0.558 1.0
B B120 1 0.595 0.083 0.891 1.0
B B121 1 0.595 0.917 0.109 1.0
B B122 1 0.597 0.916 0.442 1.0
B B123 1 0.597 0.917 0.776 1.0
B B124 1 0.907 0.826 0.139 1.0
B B125 1 0.903 0.827 0.472 1.0
B B126 1 0.901 0.828 0.805 1.0
B B127 1 0.901 0.172 0.195 1.0
B B128 1 0.903 0.173 0.528 1.0
B B129 1 0.907 0.174 0.861 1.0
B B130 1 0.596 0.327 0.306 1.0
B B131 1 0.597 0.327 0.639 1.0
B B132 1 0.595 0.326 0.972 1.0
B B133 1 0.595 0.674 0.028 1.0
B B134 1 0.597 0.673 0.361 1.0
B B135 1 0.596 0.673 0.694 1.0
B B136 1 0.093 0.174 0.139 1.0
B B137 1 0.097 0.173 0.472 1.0
B B138 1 0.099 0.172 0.805 1.0
B B139 1 0.099 0.828 0.195 1.0
B B140 1 0.097 0.827 0.528 1.0
B B141 1 0.093 0.826 0.861 1.0
B B142 1 0.404 0.673 0.306 1.0
B B143 1 0.403 0.673 0.639 1.0
B B144 1 0.405 0.674 0.972 1.0
B B145 1 0.405 0.326 0.028 1.0
B B146 1 0.403 0.327 0.361 1.0
B B147 1 0.404 0.327 0.694 1.0
C C148 1 0.000 0.500 0.167 1.0
C C149 1 0.000 0.500 0.500 1.0
C C150 1 0.000 0.500 0.833 1.0
C C151 1 0.500 0.000 0.000 1.0
C C152 1 0.500 0.000 0.333 1.0
C C153 1 0.500 0.000 0.667 1.0
[/CIF]
| true |
NbFeO4 | 5.223092 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.435
_cell_length_b 5.076
_cell_length_c 5.650
_cell_angle_alpha 89.479
_cell_angle_beta 90.222
_cell_angle_gamma 90.133
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFeO4
_chemical_formula_sum 'Nb4 Fe4 O16'
_cell_volume 270.551
_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
Nb Nb0 1 0.245 0.762 0.339 1.0
Nb Nb1 1 0.502 0.261 0.166 1.0
Nb Nb2 1 0.746 0.268 0.666 1.0
Nb Nb3 1 0.003 0.767 0.835 1.0
Fe Fe4 1 0.254 0.240 0.680 1.0
Fe Fe5 1 0.496 0.742 0.830 1.0
Fe Fe6 1 0.752 0.745 0.322 1.0
Fe Fe7 1 0.996 0.243 0.180 1.0
O O8 1 0.115 0.077 0.901 1.0
O O9 1 0.113 0.580 0.135 1.0
O O10 1 0.140 0.077 0.401 1.0
O O11 1 0.137 0.580 0.634 1.0
O O12 1 0.368 0.418 0.374 1.0
O O13 1 0.365 0.906 0.629 1.0
O O14 1 0.381 0.926 0.126 1.0
O O15 1 0.391 0.425 0.870 1.0
O O16 1 0.608 0.075 0.861 1.0
O O17 1 0.612 0.582 0.091 1.0
O O18 1 0.637 0.081 0.365 1.0
O O19 1 0.638 0.580 0.594 1.0
O O20 1 0.859 0.411 0.377 1.0
O O21 1 0.867 0.924 0.623 1.0
O O22 1 0.883 0.421 0.880 1.0
O O23 1 0.890 0.910 0.123 1.0
[/CIF]
| false |
KNa2SbF6 | 2.589927 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.626
_cell_length_b 6.626
_cell_length_c 6.626
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa2SbF6
_chemical_formula_sum 'K1 Na2 Sb1 F6'
_cell_volume 205.700
_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 0.500 0.500 0.500 1.0
Na Na1 1 0.750 0.750 0.750 1.0
Na Na2 1 0.250 0.250 0.250 1.0
Sb Sb3 1 0.000 0.000 0.000 1.0
F F4 1 0.767 0.233 0.233 1.0
F F5 1 0.233 0.233 0.767 1.0
F F6 1 0.233 0.767 0.767 1.0
F F7 1 0.233 0.767 0.233 1.0
F F8 1 0.767 0.233 0.767 1.0
F F9 1 0.767 0.767 0.233 1.0
[/CIF]
| false |
Mg2BeB2Ir5 | 13.818983 | P4/mbm | 127 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.287
_cell_length_b 9.287
_cell_length_c 2.899
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2BeB2Ir5
_chemical_formula_sum 'Mg4 Be2 B4 Ir10'
_cell_volume 250.019
_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
Mg Mg0 1 0.823 0.323 0.000 1.0
Mg Mg1 1 0.177 0.677 0.000 1.0
Mg Mg2 1 0.323 0.177 0.000 1.0
Mg Mg3 1 0.677 0.823 0.000 1.0
Be Be4 1 0.500 0.500 0.000 1.0
Be Be5 1 0.000 0.000 0.000 1.0
B B6 1 0.630 0.130 0.000 1.0
B B7 1 0.370 0.870 0.000 1.0
B B8 1 0.130 0.370 0.000 1.0
B B9 1 0.870 0.630 0.000 1.0
Ir Ir10 1 0.500 0.000 0.500 1.0
Ir Ir11 1 0.000 0.500 0.500 1.0
Ir Ir12 1 0.707 0.568 0.500 1.0
Ir Ir13 1 0.293 0.432 0.500 1.0
Ir Ir14 1 0.207 0.932 0.500 1.0
Ir Ir15 1 0.793 0.068 0.500 1.0
Ir Ir16 1 0.432 0.707 0.500 1.0
Ir Ir17 1 0.568 0.293 0.500 1.0
Ir Ir18 1 0.068 0.207 0.500 1.0
Ir Ir19 1 0.932 0.793 0.500 1.0
[/CIF]
| false |
Fe3O4 | 5.316617 | Pc | 7 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.933
_cell_length_b 9.868
_cell_length_c 9.993
_cell_angle_alpha 89.966
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O4
_chemical_formula_sum 'Fe12 O16'
_cell_volume 289.258
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.272 0.868 0.737 1.0
Fe Fe1 1 0.260 0.630 0.261 1.0
Fe Fe2 1 0.740 0.130 0.261 1.0
Fe Fe3 1 0.728 0.368 0.737 1.0
Fe Fe4 1 0.239 0.123 0.575 1.0
Fe Fe5 1 0.761 0.623 0.575 1.0
Fe Fe6 1 0.761 0.616 0.924 1.0
Fe Fe7 1 0.752 0.883 0.425 1.0
Fe Fe8 1 0.751 0.879 0.071 1.0
Fe Fe9 1 0.248 0.383 0.425 1.0
Fe Fe10 1 0.239 0.116 0.924 1.0
Fe Fe11 1 0.249 0.379 0.071 1.0
O O12 1 0.757 0.539 0.377 1.0
O O13 1 0.740 0.979 0.891 1.0
O O14 1 0.754 0.519 0.119 1.0
O O15 1 0.243 0.039 0.377 1.0
O O16 1 0.260 0.479 0.891 1.0
O O17 1 0.246 0.019 0.119 1.0
O O18 1 0.257 0.482 0.613 1.0
O O19 1 0.743 0.982 0.613 1.0
O O20 1 0.759 0.775 0.246 1.0
O O21 1 0.225 0.213 0.754 1.0
O O22 1 0.775 0.713 0.754 1.0
O O23 1 0.241 0.275 0.246 1.0
O O24 1 0.744 0.248 0.004 1.0
O O25 1 0.259 0.746 0.505 1.0
O O26 1 0.741 0.246 0.505 1.0
O O27 1 0.256 0.748 0.004 1.0
[/CIF]
| false |
Li2Cr(Si2O5)3 | 2.611963 | Cmce | 64 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.042
_cell_length_b 11.042
_cell_length_c 10.050
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 100.110
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr(Si2O5)3
_chemical_formula_sum 'Li8 Cr4 Si24 O60'
_cell_volume 1206.342
_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 0.013 0.487 0.750 1.0
Li Li1 1 0.241 0.241 0.000 1.0
Li Li2 1 0.259 0.259 0.500 1.0
Li Li3 1 0.513 0.987 0.750 1.0
Li Li4 1 0.487 0.013 0.250 1.0
Li Li5 1 0.741 0.741 0.500 1.0
Li Li6 1 0.759 0.759 0.000 1.0
Li Li7 1 0.987 0.513 0.250 1.0
Cr Cr8 1 0.161 0.339 0.250 1.0
Cr Cr9 1 0.339 0.161 0.750 1.0
Cr Cr10 1 0.661 0.839 0.250 1.0
Cr Cr11 1 0.839 0.661 0.750 1.0
Si Si12 1 0.021 0.759 0.490 1.0
Si Si13 1 0.075 0.705 0.955 1.0
Si Si14 1 0.044 0.183 0.802 1.0
Si Si15 1 0.241 0.979 0.490 1.0
Si Si16 1 0.205 0.575 0.455 1.0
Si Si17 1 0.295 0.925 0.955 1.0
Si Si18 1 0.259 0.521 0.990 1.0
Si Si19 1 0.183 0.044 0.198 1.0
Si Si20 1 0.317 0.456 0.698 1.0
Si Si21 1 0.425 0.795 0.455 1.0
Si Si22 1 0.479 0.741 0.990 1.0
Si Si23 1 0.456 0.317 0.302 1.0
Si Si24 1 0.544 0.683 0.698 1.0
Si Si25 1 0.521 0.259 0.010 1.0
Si Si26 1 0.575 0.205 0.545 1.0
Si Si27 1 0.683 0.544 0.302 1.0
Si Si28 1 0.817 0.956 0.802 1.0
Si Si29 1 0.741 0.479 0.010 1.0
Si Si30 1 0.705 0.075 0.045 1.0
Si Si31 1 0.795 0.425 0.545 1.0
Si Si32 1 0.759 0.021 0.510 1.0
Si Si33 1 0.956 0.817 0.198 1.0
Si Si34 1 0.925 0.295 0.045 1.0
Si Si35 1 0.979 0.241 0.510 1.0
O O36 1 0.058 0.942 0.199 1.0
O O37 1 0.000 0.647 0.825 1.0
O O38 1 0.103 0.897 0.503 1.0
O O39 1 0.015 0.275 0.922 1.0
O O40 1 0.031 0.261 0.665 1.0
O O41 1 0.106 0.655 0.515 1.0
O O42 1 0.166 0.834 0.918 1.0
O O43 1 0.155 0.606 0.015 1.0
O O44 1 0.096 0.257 0.411 1.0
O O45 1 0.147 0.500 0.325 1.0
O O46 1 0.157 0.180 0.168 1.0
O O47 1 0.225 0.485 0.578 1.0
O O48 1 0.180 0.157 0.832 1.0
O O49 1 0.239 0.469 0.835 1.0
O O50 1 0.353 1.000 0.825 1.0
O O51 1 0.243 0.404 0.089 1.0
O O52 1 0.345 0.894 0.515 1.0
O O53 1 0.334 0.666 0.418 1.0
O O54 1 0.394 0.845 0.015 1.0
O O55 1 0.257 0.096 0.589 1.0
O O56 1 0.261 0.031 0.335 1.0
O O57 1 0.320 0.343 0.332 1.0
O O58 1 0.275 0.015 0.078 1.0
O O59 1 0.397 0.603 0.003 1.0
O O60 1 0.343 0.320 0.668 1.0
O O61 1 0.500 0.853 0.325 1.0
O O62 1 0.442 0.558 0.699 1.0
O O63 1 0.404 0.243 0.911 1.0
O O64 1 0.515 0.775 0.578 1.0
O O65 1 0.531 0.761 0.835 1.0
O O66 1 0.469 0.239 0.165 1.0
O O67 1 0.485 0.225 0.422 1.0
O O68 1 0.596 0.757 0.089 1.0
O O69 1 0.558 0.442 0.301 1.0
O O70 1 0.500 0.147 0.675 1.0
O O71 1 0.657 0.680 0.332 1.0
O O72 1 0.603 0.397 0.997 1.0
O O73 1 0.725 0.985 0.922 1.0
O O74 1 0.680 0.657 0.668 1.0
O O75 1 0.739 0.969 0.665 1.0
O O76 1 0.743 0.904 0.411 1.0
O O77 1 0.606 0.155 0.985 1.0
O O78 1 0.666 0.334 0.582 1.0
O O79 1 0.655 0.106 0.485 1.0
O O80 1 0.757 0.596 0.911 1.0
O O81 1 0.647 0.000 0.175 1.0
O O82 1 0.761 0.531 0.165 1.0
O O83 1 0.820 0.843 0.168 1.0
O O84 1 0.775 0.515 0.422 1.0
O O85 1 0.843 0.820 0.832 1.0
O O86 1 0.853 0.500 0.675 1.0
O O87 1 0.904 0.743 0.589 1.0
O O88 1 0.845 0.394 0.985 1.0
O O89 1 0.834 0.166 0.082 1.0
O O90 1 0.894 0.345 0.485 1.0
O O91 1 0.969 0.739 0.335 1.0
O O92 1 0.985 0.725 0.078 1.0
O O93 1 0.897 0.103 0.497 1.0
O O94 1 1.000 0.353 0.175 1.0
O O95 1 0.942 0.058 0.801 1.0
[/CIF]
| true |
Li11Mn12(BO3)12 | 3.165423 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.852
_cell_length_b 8.890
_cell_length_c 10.436
_cell_angle_alpha 98.726
_cell_angle_beta 98.416
_cell_angle_gamma 107.881
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li11Mn12(BO3)12
_chemical_formula_sum 'Li11 Mn12 B12 O36'
_cell_volume 756.096
_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 0.721 0.739 0.022 1.0
Li Li1 1 0.971 0.988 0.271 1.0
Li Li2 1 0.063 0.345 0.046 1.0
Li Li3 1 0.563 0.846 0.545 1.0
Li Li4 1 0.341 0.041 0.061 1.0
Li Li5 1 0.591 0.291 0.309 1.0
Li Li6 1 0.840 0.541 0.556 1.0
Li Li7 1 0.470 0.488 0.771 1.0
Li Li8 1 0.221 0.238 0.519 1.0
Li Li9 1 0.813 0.096 0.796 1.0
Li Li10 1 0.091 0.791 0.808 1.0
Mn Mn11 1 0.937 0.929 0.567 1.0
Mn Mn12 1 0.434 0.430 0.071 1.0
Mn Mn13 1 0.681 0.678 0.317 1.0
Mn Mn14 1 0.985 0.353 0.335 1.0
Mn Mn15 1 0.728 0.101 0.087 1.0
Mn Mn16 1 0.087 0.720 0.098 1.0
Mn Mn17 1 0.335 0.964 0.349 1.0
Mn Mn18 1 0.477 0.849 0.836 1.0
Mn Mn19 1 0.231 0.598 0.581 1.0
Mn Mn20 1 0.834 0.475 0.845 1.0
Mn Mn21 1 0.585 0.223 0.597 1.0
Mn Mn22 1 0.189 0.178 0.818 1.0
B B23 1 0.791 0.459 0.125 1.0
B B24 1 0.459 0.797 0.124 1.0
B B25 1 0.291 0.957 0.624 1.0
B B26 1 0.037 0.708 0.376 1.0
B B27 1 0.999 0.999 1.000 1.0
B B28 1 0.506 0.501 0.504 1.0
B B29 1 0.248 0.241 0.248 1.0
B B30 1 0.750 0.751 0.750 1.0
B B31 1 0.959 0.292 0.625 1.0
B B32 1 0.709 0.043 0.373 1.0
B B33 1 0.541 0.209 0.876 1.0
B B34 1 0.209 0.543 0.874 1.0
O O35 1 0.883 0.963 0.078 1.0
O O36 1 0.831 0.578 0.050 1.0
O O37 1 0.497 0.911 0.045 1.0
O O38 1 0.546 0.692 0.132 1.0
O O39 1 0.799 0.941 0.380 1.0
O O40 1 0.878 0.354 0.131 1.0
O O41 1 0.909 0.700 0.443 1.0
O O42 1 0.665 0.448 0.193 1.0
O O43 1 0.334 0.795 0.190 1.0
O O44 1 0.079 0.827 0.300 1.0
O O45 1 0.991 0.409 0.550 1.0
O O46 1 0.742 0.162 0.299 1.0
O O47 1 0.763 0.878 0.685 1.0
O O48 1 0.251 0.351 0.169 1.0
O O49 1 0.529 0.633 0.448 1.0
O O50 1 0.358 0.156 0.247 1.0
O O51 1 0.855 0.662 0.740 1.0
O O52 1 0.606 0.406 0.492 1.0
O O53 1 0.383 0.856 0.634 1.0
O O54 1 0.122 0.605 0.386 1.0
O O55 1 0.167 0.947 0.693 1.0
O O56 1 0.583 0.026 0.443 1.0
O O57 1 0.835 0.275 0.695 1.0
O O58 1 0.384 0.459 0.578 1.0
O O59 1 0.633 0.712 0.827 1.0
O O60 1 0.133 0.210 0.328 1.0
O O61 1 0.326 0.071 0.544 1.0
O O62 1 0.578 0.326 0.799 1.0
O O63 1 0.242 0.660 0.798 1.0
O O64 1 0.104 0.910 0.992 1.0
O O65 1 0.300 0.440 0.880 1.0
O O66 1 0.050 0.189 0.630 1.0
O O67 1 0.631 0.105 0.883 1.0
O O68 1 0.417 0.196 0.944 1.0
O O69 1 0.085 0.528 0.944 1.0
O O70 1 0.009 0.122 0.930 1.0
[/CIF]
| true |
LiCuO2 | 4.380897 | P3m1 | 156 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.968
_cell_length_b 2.968
_cell_length_c 5.090
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li1 Cu1 O2'
_cell_volume 38.846
_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 0.000 0.000 0.596 1.0
Cu Cu1 1 0.333 0.667 0.027 1.0
O O2 1 0.667 0.333 0.800 1.0
O O3 1 0.000 0.000 0.225 1.0
[/CIF]
| false |
Na3ScBr6 | 2.975876 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.765
_cell_length_b 7.765
_cell_length_c 7.765
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3ScBr6
_chemical_formula_sum 'Na3 Sc1 Br6'
_cell_volume 331.089
_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 0.750 0.750 0.750 1.0
Na Na1 1 0.250 0.250 0.250 1.0
Na Na2 1 0.500 0.500 0.500 1.0
Sc Sc3 1 0.000 0.000 0.000 1.0
Br Br4 1 0.759 0.241 0.241 1.0
Br Br5 1 0.241 0.241 0.759 1.0
Br Br6 1 0.241 0.759 0.759 1.0
Br Br7 1 0.241 0.759 0.241 1.0
Br Br8 1 0.759 0.241 0.759 1.0
Br Br9 1 0.759 0.759 0.241 1.0
[/CIF]
| false |
CsTmMnSe3 | 5.265596 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.378
_cell_length_b 8.378
_cell_length_c 10.952
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 150.847
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTmMnSe3
_chemical_formula_sum 'Cs2 Tm2 Mn2 Se6'
_cell_volume 374.427
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.257 0.743 0.250 1.0
Cs Cs1 1 0.743 0.257 0.750 1.0
Tm Tm2 1 0.000 0.000 0.000 1.0
Tm Tm3 1 0.000 0.000 0.500 1.0
Mn Mn4 1 0.537 0.463 0.250 1.0
Mn Mn5 1 0.463 0.537 0.750 1.0
Se Se6 1 0.614 0.386 0.055 1.0
Se Se7 1 0.386 0.614 0.945 1.0
Se Se8 1 0.386 0.614 0.555 1.0
Se Se9 1 0.614 0.386 0.445 1.0
Se Se10 1 0.946 0.054 0.250 1.0
Se Se11 1 0.054 0.946 0.750 1.0
[/CIF]
| false |
LiSbS2 | 3.660493 | R-3 | 148 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.639
_cell_length_b 8.639
_cell_length_c 8.639
_cell_angle_alpha 107.797
_cell_angle_beta 107.797
_cell_angle_gamma 107.797
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSbS2
_chemical_formula_sum 'Li6 Sb6 S12'
_cell_volume 524.853
_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
Li Li0 1 0.252 0.085 0.689 1.0
Li Li1 1 0.748 0.915 0.311 1.0
Li Li2 1 0.915 0.311 0.748 1.0
Li Li3 1 0.311 0.748 0.915 1.0
Li Li4 1 0.085 0.689 0.252 1.0
Li Li5 1 0.689 0.252 0.085 1.0
Sb Sb6 1 0.441 0.147 0.373 1.0
Sb Sb7 1 0.147 0.373 0.441 1.0
Sb Sb8 1 0.373 0.441 0.147 1.0
Sb Sb9 1 0.559 0.853 0.627 1.0
Sb Sb10 1 0.853 0.627 0.559 1.0
Sb Sb11 1 0.627 0.559 0.853 1.0
S S12 1 0.742 0.588 0.158 1.0
S S13 1 0.158 0.742 0.588 1.0
S S14 1 0.412 0.842 0.258 1.0
S S15 1 0.588 0.158 0.742 1.0
S S16 1 0.258 0.412 0.842 1.0
S S17 1 0.842 0.258 0.412 1.0
S S18 1 0.638 0.864 0.945 1.0
S S19 1 0.945 0.638 0.864 1.0
S S20 1 0.864 0.945 0.638 1.0
S S21 1 0.362 0.136 0.055 1.0
S S22 1 0.055 0.362 0.136 1.0
S S23 1 0.136 0.055 0.362 1.0
[/CIF]
| false |
MgCoPO5 | 3.724731 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.290
_cell_length_b 5.342
_cell_length_c 6.813
_cell_angle_alpha 104.213
_cell_angle_beta 103.981
_cell_angle_gamma 102.468
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoPO5
_chemical_formula_sum 'Mg2 Co2 P2 O10'
_cell_volume 173.162
_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 0.323 0.668 0.746 1.0
Mg Mg1 1 0.677 0.332 0.254 1.0
Co Co2 1 0.000 0.000 0.500 1.0
Co Co3 1 0.000 0.000 0.000 1.0
P P4 1 0.663 0.338 0.747 1.0
P P5 1 0.337 0.662 0.253 1.0
O O6 1 0.664 0.126 0.868 1.0
O O7 1 0.878 0.339 0.625 1.0
O O8 1 0.336 0.874 0.132 1.0
O O9 1 0.122 0.661 0.375 1.0
O O10 1 0.616 0.709 0.404 1.0
O O11 1 0.286 0.371 0.090 1.0
O O12 1 0.384 0.291 0.596 1.0
O O13 1 0.714 0.629 0.910 1.0
O O14 1 0.908 0.083 0.246 1.0
O O15 1 0.092 0.917 0.754 1.0
[/CIF]
| false |
MgS3 | 2.672 | Pmm2 | 25 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.664
_cell_length_b 4.231
_cell_length_c 4.830
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgS3
_chemical_formula_sum 'Mg1 S3'
_cell_volume 74.886
_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 0.110 0.000 0.500 1.0
S S1 1 0.557 0.500 0.000 1.0
S S2 1 0.345 0.000 0.000 1.0
S S3 1 0.655 0.500 0.500 1.0
[/CIF]
| false |
Ca2Sn5Pt3 | 9.473301 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.491
_cell_length_b 7.392
_cell_length_c 26.591
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Sn5Pt3
_chemical_formula_sum 'Ca8 Sn20 Pt12'
_cell_volume 882.712
_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 0.750 0.252 0.923 1.0
Ca Ca1 1 0.250 0.748 0.077 1.0
Ca Ca2 1 0.750 0.752 0.577 1.0
Ca Ca3 1 0.250 0.248 0.423 1.0
Ca Ca4 1 0.750 0.285 0.227 1.0
Ca Ca5 1 0.250 0.715 0.773 1.0
Ca Ca6 1 0.750 0.785 0.273 1.0
Ca Ca7 1 0.250 0.215 0.727 1.0
Sn Sn8 1 0.250 0.464 0.543 1.0
Sn Sn9 1 0.250 0.039 0.543 1.0
Sn Sn10 1 0.750 0.961 0.457 1.0
Sn Sn11 1 0.250 0.539 0.957 1.0
Sn Sn12 1 0.750 0.461 0.043 1.0
Sn Sn13 1 0.750 0.380 0.798 1.0
Sn Sn14 1 0.750 0.536 0.457 1.0
Sn Sn15 1 0.250 0.964 0.957 1.0
Sn Sn16 1 0.750 0.036 0.043 1.0
Sn Sn17 1 0.250 0.790 0.369 1.0
Sn Sn18 1 0.750 0.210 0.631 1.0
Sn Sn19 1 0.250 0.290 0.131 1.0
Sn Sn20 1 0.750 0.908 0.153 1.0
Sn Sn21 1 0.250 0.620 0.202 1.0
Sn Sn22 1 0.750 0.880 0.702 1.0
Sn Sn23 1 0.250 0.120 0.298 1.0
Sn Sn24 1 0.250 0.592 0.653 1.0
Sn Sn25 1 0.250 0.092 0.847 1.0
Sn Sn26 1 0.750 0.408 0.347 1.0
Sn Sn27 1 0.750 0.710 0.869 1.0
Pt Pt28 1 0.750 0.000 0.800 1.0
Pt Pt29 1 0.250 0.745 0.472 1.0
Pt Pt30 1 0.750 0.255 0.528 1.0
Pt Pt31 1 0.250 0.245 0.028 1.0
Pt Pt32 1 0.750 0.755 0.972 1.0
Pt Pt33 1 0.250 0.960 0.643 1.0
Pt Pt34 1 0.750 0.040 0.357 1.0
Pt Pt35 1 0.250 0.460 0.857 1.0
Pt Pt36 1 0.750 0.540 0.143 1.0
Pt Pt37 1 0.250 0.500 0.300 1.0
Pt Pt38 1 0.750 0.500 0.700 1.0
Pt Pt39 1 0.250 1.000 0.200 1.0
[/CIF]
| false |