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 |
|---|---|---|---|---|---|
Nd6Fe13Au | 7.982364 | I4/mcm | 140 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.038
_cell_length_b 8.038
_cell_length_c 12.843
_cell_angle_alpha 108.236
_cell_angle_beta 108.236
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd6Fe13Au
_chemical_formula_sum 'Nd12 Fe26 Au2'
_cell_volume 744.069
_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 0.977 0.477 0.625 1.0
Nd Nd1 1 0.649 0.149 0.625 1.0
Nd Nd2 1 0.149 0.977 0.625 1.0
Nd Nd3 1 0.477 0.649 0.625 1.0
Nd Nd4 1 0.023 0.523 0.375 1.0
Nd Nd5 1 0.351 0.851 0.375 1.0
Nd Nd6 1 0.851 0.023 0.375 1.0
Nd Nd7 1 0.523 0.351 0.375 1.0
Nd Nd8 1 0.607 0.607 0.214 1.0
Nd Nd9 1 0.107 0.107 0.214 1.0
Nd Nd10 1 0.393 0.393 0.786 1.0
Nd Nd11 1 0.893 0.893 0.786 1.0
Fe Fe12 1 0.119 0.619 0.881 1.0
Fe Fe13 1 0.762 0.262 0.881 1.0
Fe Fe14 1 0.262 0.119 0.881 1.0
Fe Fe15 1 0.619 0.762 0.881 1.0
Fe Fe16 1 0.881 0.381 0.119 1.0
Fe Fe17 1 0.238 0.738 0.119 1.0
Fe Fe18 1 0.738 0.881 0.119 1.0
Fe Fe19 1 0.381 0.238 0.119 1.0
Fe Fe20 1 0.710 0.567 0.000 1.0
Fe Fe21 1 0.290 0.433 0.000 1.0
Fe Fe22 1 0.790 0.067 0.000 1.0
Fe Fe23 1 0.210 0.933 0.000 1.0
Fe Fe24 1 0.567 0.290 0.000 1.0
Fe Fe25 1 0.433 0.710 0.000 1.0
Fe Fe26 1 0.067 0.210 0.000 1.0
Fe Fe27 1 0.933 0.790 0.000 1.0
Fe Fe28 1 0.290 0.790 0.808 1.0
Fe Fe29 1 0.518 0.018 0.808 1.0
Fe Fe30 1 0.018 0.290 0.808 1.0
Fe Fe31 1 0.790 0.518 0.808 1.0
Fe Fe32 1 0.710 0.210 0.192 1.0
Fe Fe33 1 0.482 0.982 0.192 1.0
Fe Fe34 1 0.982 0.710 0.192 1.0
Fe Fe35 1 0.210 0.482 0.192 1.0
Fe Fe36 1 0.000 0.500 0.000 1.0
Fe Fe37 1 0.500 0.000 0.000 1.0
Au Au38 1 0.250 0.250 0.500 1.0
Au Au39 1 0.750 0.750 0.500 1.0
[/CIF]
| false |
Co(IN3)2 | 5.49877 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.534
_cell_length_b 5.534
_cell_length_c 5.534
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(IN3)2
_chemical_formula_sum 'Co1 I2 N6'
_cell_volume 119.822
_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
Co Co0 1 0.000 0.000 0.000 1.0
I I1 1 0.250 0.250 0.250 1.0
I I2 1 0.750 0.750 0.750 1.0
N N3 1 0.767 0.233 0.233 1.0
N N4 1 0.767 0.233 0.767 1.0
N N5 1 0.767 0.767 0.233 1.0
N N6 1 0.233 0.767 0.767 1.0
N N7 1 0.233 0.767 0.233 1.0
N N8 1 0.233 0.233 0.767 1.0
[/CIF]
| false |
TaBi4ClO8 | 8.955641 | Pbcn | 60 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.475
_cell_length_b 5.524
_cell_length_c 28.946
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaBi4ClO8
_chemical_formula_sum 'Ta4 Bi16 Cl4 O32'
_cell_volume 875.410
_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 0.000 0.989 0.750 1.0
Ta Ta1 1 0.500 0.489 0.750 1.0
Ta Ta2 1 0.000 0.011 0.250 1.0
Ta Ta3 1 0.500 0.511 0.250 1.0
Bi Bi4 1 0.491 0.482 0.068 1.0
Bi Bi5 1 0.479 0.061 0.843 1.0
Bi Bi6 1 0.979 0.561 0.657 1.0
Bi Bi7 1 0.479 0.939 0.343 1.0
Bi Bi8 1 0.979 0.439 0.157 1.0
Bi Bi9 1 0.509 0.518 0.932 1.0
Bi Bi10 1 0.009 0.018 0.568 1.0
Bi Bi11 1 0.509 0.482 0.432 1.0
Bi Bi12 1 0.021 0.439 0.343 1.0
Bi Bi13 1 0.521 0.061 0.657 1.0
Bi Bi14 1 0.021 0.561 0.843 1.0
Bi Bi15 1 0.521 0.939 0.157 1.0
Bi Bi16 1 0.991 0.018 0.932 1.0
Bi Bi17 1 0.491 0.518 0.568 1.0
Bi Bi18 1 0.991 0.982 0.432 1.0
Bi Bi19 1 0.009 0.982 0.068 1.0
Cl Cl20 1 0.500 0.000 0.500 1.0
Cl Cl21 1 0.000 0.500 0.500 1.0
Cl Cl22 1 0.500 0.000 0.000 1.0
Cl Cl23 1 0.000 0.500 0.000 1.0
O O24 1 0.246 0.288 0.236 1.0
O O25 1 0.746 0.212 0.764 1.0
O O26 1 0.246 0.712 0.736 1.0
O O27 1 0.746 0.788 0.264 1.0
O O28 1 0.754 0.288 0.264 1.0
O O29 1 0.254 0.212 0.736 1.0
O O30 1 0.754 0.712 0.764 1.0
O O31 1 0.254 0.788 0.236 1.0
O O32 1 0.405 0.559 0.316 1.0
O O33 1 0.905 0.941 0.684 1.0
O O34 1 0.405 0.441 0.816 1.0
O O35 1 0.905 0.059 0.184 1.0
O O36 1 0.595 0.559 0.184 1.0
O O37 1 0.095 0.941 0.816 1.0
O O38 1 0.595 0.441 0.684 1.0
O O39 1 0.095 0.059 0.316 1.0
O O40 1 0.749 0.243 0.105 1.0
O O41 1 0.249 0.257 0.895 1.0
O O42 1 0.749 0.757 0.605 1.0
O O43 1 0.249 0.743 0.395 1.0
O O44 1 0.245 0.235 0.106 1.0
O O45 1 0.745 0.265 0.894 1.0
O O46 1 0.245 0.765 0.606 1.0
O O47 1 0.745 0.735 0.394 1.0
O O48 1 0.755 0.235 0.394 1.0
O O49 1 0.255 0.265 0.606 1.0
O O50 1 0.755 0.765 0.894 1.0
O O51 1 0.255 0.735 0.106 1.0
O O52 1 0.251 0.243 0.395 1.0
O O53 1 0.751 0.257 0.605 1.0
O O54 1 0.251 0.757 0.895 1.0
O O55 1 0.751 0.743 0.105 1.0
[/CIF]
| true |
Li2Mn2CoO8 | 3.701564 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.865
_cell_length_b 5.890
_cell_length_c 5.771
_cell_angle_alpha 90.000
_cell_angle_beta 60.529
_cell_angle_gamma 121.259
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn2CoO8
_chemical_formula_sum 'Li2 Mn2 Co1 O8'
_cell_volume 139.375
_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 0.247 0.121 0.126 1.0
Li Li1 1 0.753 0.879 0.874 1.0
Mn Mn2 1 0.000 0.500 0.000 1.0
Mn Mn3 1 0.000 0.500 0.500 1.0
Co Co4 1 0.500 0.000 0.500 1.0
O O5 1 0.010 0.712 0.245 1.0
O O6 1 0.976 0.262 0.262 1.0
O O7 1 0.539 0.238 0.709 1.0
O O8 1 0.539 0.238 0.251 1.0
O O9 1 0.990 0.288 0.755 1.0
O O10 1 0.024 0.738 0.738 1.0
O O11 1 0.461 0.762 0.291 1.0
O O12 1 0.461 0.762 0.749 1.0
[/CIF]
| false |
Y3CuSiSe7 | 5.390984 | P6_3 | 173 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.365
_cell_length_b 10.365
_cell_length_c 6.033
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3CuSiSe7
_chemical_formula_sum 'Y6 Cu2 Si2 Se14'
_cell_volume 561.258
_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 0.223 0.356 0.923 1.0
Y Y1 1 0.644 0.867 0.923 1.0
Y Y2 1 0.867 0.223 0.423 1.0
Y Y3 1 0.777 0.644 0.423 1.0
Y Y4 1 0.133 0.777 0.923 1.0
Y Y5 1 0.356 0.133 0.423 1.0
Cu Cu6 1 0.000 0.000 0.972 1.0
Cu Cu7 1 0.000 0.000 0.472 1.0
Si Si8 1 0.667 0.333 0.834 1.0
Si Si9 1 0.333 0.667 0.334 1.0
Se Se10 1 0.838 0.739 0.953 1.0
Se Se11 1 0.421 0.899 0.179 1.0
Se Se12 1 0.261 0.099 0.953 1.0
Se Se13 1 0.162 0.261 0.453 1.0
Se Se14 1 0.478 0.579 0.179 1.0
Se Se15 1 0.739 0.901 0.453 1.0
Se Se16 1 0.579 0.101 0.679 1.0
Se Se17 1 0.333 0.667 0.711 1.0
Se Se18 1 0.899 0.478 0.679 1.0
Se Se19 1 0.667 0.333 0.211 1.0
Se Se20 1 0.901 0.162 0.953 1.0
Se Se21 1 0.099 0.838 0.453 1.0
Se Se22 1 0.101 0.522 0.179 1.0
Se Se23 1 0.522 0.421 0.679 1.0
[/CIF]
| false |
LiMnF3 | 3.579377 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.377
_cell_length_b 7.323
_cell_length_c 11.205
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li8 Mn8 F24'
_cell_volume 441.184
_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
Li Li0 1 0.136 0.507 0.117 1.0
Li Li1 1 0.136 0.993 0.117 1.0
Li Li2 1 0.636 0.007 0.383 1.0
Li Li3 1 0.636 0.493 0.383 1.0
Li Li4 1 0.364 0.507 0.617 1.0
Li Li5 1 0.364 0.993 0.617 1.0
Li Li6 1 0.864 0.007 0.883 1.0
Li Li7 1 0.864 0.493 0.883 1.0
Mn Mn8 1 0.672 0.750 0.173 1.0
Mn Mn9 1 0.647 0.250 0.100 1.0
Mn Mn10 1 0.147 0.750 0.400 1.0
Mn Mn11 1 0.172 0.250 0.327 1.0
Mn Mn12 1 0.828 0.750 0.673 1.0
Mn Mn13 1 0.853 0.250 0.600 1.0
Mn Mn14 1 0.353 0.750 0.900 1.0
Mn Mn15 1 0.328 0.250 0.827 1.0
F F16 1 0.771 0.544 0.050 1.0
F F17 1 0.771 0.956 0.050 1.0
F F18 1 0.302 0.750 0.090 1.0
F F19 1 0.021 0.250 0.152 1.0
F F20 1 0.447 0.427 0.220 1.0
F F21 1 0.447 0.073 0.220 1.0
F F22 1 0.947 0.927 0.280 1.0
F F23 1 0.947 0.573 0.280 1.0
F F24 1 0.521 0.750 0.348 1.0
F F25 1 0.802 0.250 0.410 1.0
F F26 1 0.271 0.044 0.450 1.0
F F27 1 0.271 0.456 0.450 1.0
F F28 1 0.729 0.544 0.550 1.0
F F29 1 0.729 0.956 0.550 1.0
F F30 1 0.198 0.750 0.590 1.0
F F31 1 0.479 0.250 0.652 1.0
F F32 1 0.053 0.073 0.720 1.0
F F33 1 0.053 0.427 0.720 1.0
F F34 1 0.553 0.573 0.780 1.0
F F35 1 0.553 0.927 0.780 1.0
F F36 1 0.979 0.750 0.848 1.0
F F37 1 0.698 0.250 0.910 1.0
F F38 1 0.229 0.044 0.950 1.0
F F39 1 0.229 0.456 0.950 1.0
[/CIF]
| false |
Li2HClO | 1.423508 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.558
_cell_length_b 5.844
_cell_length_c 9.531
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2HClO
_chemical_formula_sum 'Li8 H4 Cl4 O4'
_cell_volume 309.557
_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 0.000 0.570 0.877 1.0
Li Li1 1 0.500 0.930 0.377 1.0
Li Li2 1 0.500 0.430 0.123 1.0
Li Li3 1 1.000 0.070 0.623 1.0
Li Li4 1 1.000 0.430 0.123 1.0
Li Li5 1 0.500 0.070 0.623 1.0
Li Li6 1 0.500 0.570 0.877 1.0
Li Li7 1 0.000 0.930 0.377 1.0
H H8 1 0.250 0.744 0.554 1.0
H H9 1 0.250 0.756 0.054 1.0
H H10 1 0.750 0.256 0.446 1.0
H H11 1 0.750 0.244 0.946 1.0
Cl Cl12 1 0.250 0.402 0.692 1.0
Cl Cl13 1 0.250 0.098 0.192 1.0
Cl Cl14 1 0.750 0.598 0.308 1.0
Cl Cl15 1 0.750 0.902 0.808 1.0
O O16 1 0.250 0.903 0.521 1.0
O O17 1 0.250 0.597 0.021 1.0
O O18 1 0.750 0.097 0.479 1.0
O O19 1 0.750 0.403 0.979 1.0
[/CIF]
| false |
Li2MnFe(BO3)2 | 3.245405 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.244
_cell_length_b 10.430
_cell_length_c 5.239
_cell_angle_alpha 89.103
_cell_angle_beta 59.954
_cell_angle_gamma 88.208
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnFe(BO3)2
_chemical_formula_sum 'Li4 Mn2 Fe2 B4 O12'
_cell_volume 247.933
_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 0.678 0.333 0.975 1.0
Li Li1 1 0.653 0.833 0.025 1.0
Li Li2 1 0.348 0.582 0.986 1.0
Li Li3 1 0.334 0.082 0.014 1.0
Mn Mn4 1 0.001 0.367 0.323 1.0
Mn Mn5 1 0.324 0.867 0.677 1.0
Fe Fe6 1 0.675 0.116 0.326 1.0
Fe Fe7 1 0.999 0.616 0.674 1.0
B B8 1 0.997 0.874 0.343 1.0
B B9 1 0.340 0.374 0.657 1.0
B B10 1 0.670 0.624 0.336 1.0
B B11 1 0.006 0.124 0.664 1.0
O O12 1 0.933 0.585 0.320 1.0
O O13 1 0.254 0.085 0.679 1.0
O O14 1 0.747 0.906 0.321 1.0
O O15 1 0.068 0.406 0.679 1.0
O O16 1 0.966 0.833 0.611 1.0
O O17 1 0.577 0.333 0.389 1.0
O O18 1 0.420 0.653 0.608 1.0
O O19 1 0.027 0.153 0.392 1.0
O O20 1 0.732 0.137 0.919 1.0
O O21 1 0.651 0.637 0.081 1.0
O O22 1 0.370 0.388 0.903 1.0
O O23 1 0.273 0.888 0.097 1.0
[/CIF]
| false |
Ca4AlSiH24SO16F13 | 2.126557 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.960
_cell_length_b 11.960
_cell_length_c 11.949
_cell_angle_alpha 60.031
_cell_angle_beta 60.031
_cell_angle_gamma 89.997
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4AlSiH24SO16F13
_chemical_formula_sum 'Ca8 Al2 Si2 H48 S2 O32 F26'
_cell_volume 1209.712
_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 0.205 0.794 0.080 1.0
Ca Ca1 1 0.206 0.795 0.420 1.0
Ca Ca2 1 0.202 0.125 0.086 1.0
Ca Ca3 1 0.875 0.798 0.414 1.0
Ca Ca4 1 0.795 0.206 0.920 1.0
Ca Ca5 1 0.794 0.205 0.580 1.0
Ca Ca6 1 0.798 0.875 0.914 1.0
Ca Ca7 1 0.125 0.202 0.586 1.0
Al Al8 1 0.000 0.000 0.500 1.0
Al Al9 1 0.000 0.000 0.000 1.0
Si Si10 1 0.000 0.500 0.500 1.0
Si Si11 1 0.500 0.000 0.000 1.0
H H12 1 0.490 0.758 0.961 1.0
H H13 1 0.242 0.510 0.539 1.0
H H14 1 0.050 0.279 0.960 1.0
H H15 1 0.721 0.950 0.540 1.0
H H16 1 0.490 0.281 0.768 1.0
H H17 1 0.240 0.950 0.771 1.0
H H18 1 0.050 0.760 0.729 1.0
H H19 1 0.719 0.510 0.732 1.0
H H20 1 0.490 0.951 0.291 1.0
H H21 1 0.240 0.279 0.210 1.0
H H22 1 0.049 0.510 0.209 1.0
H H23 1 0.721 0.760 0.290 1.0
H H24 1 0.510 0.242 0.039 1.0
H H25 1 0.758 0.490 0.461 1.0
H H26 1 0.950 0.721 0.040 1.0
H H27 1 0.279 0.050 0.460 1.0
H H28 1 0.510 0.719 0.232 1.0
H H29 1 0.760 0.050 0.229 1.0
H H30 1 0.950 0.240 0.271 1.0
H H31 1 0.281 0.490 0.268 1.0
H H32 1 0.510 0.049 0.709 1.0
H H33 1 0.760 0.721 0.790 1.0
H H34 1 0.951 0.490 0.791 1.0
H H35 1 0.279 0.240 0.710 1.0
H H36 1 0.416 0.666 0.942 1.0
H H37 1 0.334 0.584 0.558 1.0
H H38 1 0.142 0.393 0.941 1.0
H H39 1 0.607 0.858 0.559 1.0
H H40 1 0.416 0.392 0.750 1.0
H H41 1 0.334 0.859 0.749 1.0
H H42 1 0.141 0.666 0.751 1.0
H H43 1 0.608 0.584 0.750 1.0
H H44 1 0.417 0.858 0.476 1.0
H H45 1 0.333 0.392 0.025 1.0
H H46 1 0.142 0.583 0.024 1.0
H H47 1 0.608 0.667 0.475 1.0
H H48 1 0.584 0.334 0.058 1.0
H H49 1 0.666 0.416 0.442 1.0
H H50 1 0.858 0.607 0.059 1.0
H H51 1 0.393 0.142 0.441 1.0
H H52 1 0.584 0.608 0.250 1.0
H H53 1 0.666 0.141 0.251 1.0
H H54 1 0.859 0.334 0.249 1.0
H H55 1 0.392 0.416 0.250 1.0
H H56 1 0.583 0.142 0.524 1.0
H H57 1 0.667 0.608 0.975 1.0
H H58 1 0.858 0.417 0.976 1.0
H H59 1 0.392 0.333 0.525 1.0
S S60 1 0.375 0.625 0.750 1.0
S S61 1 0.625 0.375 0.250 1.0
O O62 1 0.399 0.710 0.998 1.0
O O63 1 0.290 0.601 0.502 1.0
O O64 1 0.102 0.293 0.998 1.0
O O65 1 0.707 0.898 0.502 1.0
O O66 1 0.400 0.293 0.810 1.0
O O67 1 0.291 0.899 0.809 1.0
O O68 1 0.101 0.709 0.691 1.0
O O69 1 0.707 0.600 0.690 1.0
O O70 1 0.400 0.897 0.392 1.0
O O71 1 0.292 0.292 0.107 1.0
O O72 1 0.103 0.600 0.108 1.0
O O73 1 0.708 0.708 0.393 1.0
O O74 1 0.601 0.290 0.002 1.0
O O75 1 0.710 0.399 0.498 1.0
O O76 1 0.898 0.707 0.002 1.0
O O77 1 0.293 0.102 0.498 1.0
O O78 1 0.600 0.707 0.190 1.0
O O79 1 0.709 0.101 0.191 1.0
O O80 1 0.899 0.291 0.309 1.0
O O81 1 0.293 0.400 0.310 1.0
O O82 1 0.600 0.103 0.608 1.0
O O83 1 0.708 0.708 0.893 1.0
O O84 1 0.897 0.400 0.892 1.0
O O85 1 0.292 0.292 0.607 1.0
O O86 1 0.426 0.574 0.648 1.0
O O87 1 0.426 0.574 0.852 1.0
O O88 1 0.426 0.778 0.648 1.0
O O89 1 0.222 0.574 0.852 1.0
O O90 1 0.574 0.426 0.352 1.0
O O91 1 0.574 0.426 0.148 1.0
O O92 1 0.574 0.222 0.352 1.0
O O93 1 0.778 0.426 0.148 1.0
F F94 1 0.128 0.872 0.250 1.0
F F95 1 0.872 0.128 0.750 1.0
F F96 1 0.397 0.838 0.170 1.0
F F97 1 0.162 0.603 0.330 1.0
F F98 1 0.930 0.991 0.179 1.0
F F99 1 0.009 0.070 0.321 1.0
F F100 1 0.398 0.993 0.940 1.0
F F101 1 0.172 0.069 0.940 1.0
F F102 1 0.931 0.828 0.560 1.0
F F103 1 0.007 0.602 0.560 1.0
F F104 1 0.398 0.066 0.095 1.0
F F105 1 0.172 0.991 0.398 1.0
F F106 1 0.934 0.602 0.405 1.0
F F107 1 0.009 0.828 0.102 1.0
F F108 1 0.603 0.162 0.830 1.0
F F109 1 0.838 0.397 0.670 1.0
F F110 1 0.070 0.009 0.821 1.0
F F111 1 0.991 0.930 0.679 1.0
F F112 1 0.602 0.007 0.060 1.0
F F113 1 0.828 0.931 0.060 1.0
F F114 1 0.069 0.172 0.440 1.0
F F115 1 0.993 0.398 0.440 1.0
F F116 1 0.602 0.934 0.905 1.0
F F117 1 0.828 0.009 0.602 1.0
F F118 1 0.066 0.398 0.595 1.0
F F119 1 0.991 0.172 0.898 1.0
[/CIF]
| true |
CeCrB4 | 6.412458 | Pbam | 55 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.549
_cell_length_b 5.961
_cell_length_c 11.524
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCrB4
_chemical_formula_sum 'Ce4 Cr4 B16'
_cell_volume 243.787
_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 0.000 0.624 0.349 1.0
Ce Ce1 1 0.000 0.376 0.651 1.0
Ce Ce2 1 0.000 0.124 0.151 1.0
Ce Ce3 1 0.000 0.876 0.849 1.0
Cr Cr4 1 0.000 0.624 0.081 1.0
Cr Cr5 1 0.000 0.376 0.919 1.0
Cr Cr6 1 0.000 0.124 0.419 1.0
Cr Cr7 1 0.000 0.876 0.581 1.0
B B8 1 0.500 0.779 0.183 1.0
B B9 1 0.500 0.221 0.817 1.0
B B10 1 0.500 0.279 0.317 1.0
B B11 1 0.500 0.721 0.683 1.0
B B12 1 0.500 0.860 0.033 1.0
B B13 1 0.500 0.140 0.967 1.0
B B14 1 0.500 0.360 0.467 1.0
B B15 1 0.500 0.640 0.533 1.0
B B16 1 0.500 0.888 0.454 1.0
B B17 1 0.500 0.112 0.546 1.0
B B18 1 0.500 0.388 0.046 1.0
B B19 1 0.500 0.612 0.954 1.0
B B20 1 0.500 0.975 0.310 1.0
B B21 1 0.500 0.025 0.690 1.0
B B22 1 0.500 0.475 0.190 1.0
B B23 1 0.500 0.525 0.810 1.0
[/CIF]
| false |
LiGaPO4F | 3.660357 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.167
_cell_length_b 5.288
_cell_length_c 7.255
_cell_angle_alpha 107.104
_cell_angle_beta 108.760
_cell_angle_gamma 98.389
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGaPO4F
_chemical_formula_sum 'Li2 Ga2 P2 O8 F2'
_cell_volume 172.964
_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 0.282 0.129 0.717 1.0
Li Li1 1 0.718 0.871 0.283 1.0
Ga Ga2 1 0.000 0.500 0.500 1.0
Ga Ga3 1 0.000 0.500 0.000 1.0
P P4 1 0.322 0.149 0.261 1.0
P P5 1 0.678 0.851 0.739 1.0
O O6 1 0.633 0.261 0.424 1.0
O O7 1 0.367 0.739 0.576 1.0
O O8 1 0.305 0.841 0.154 1.0
O O9 1 0.695 0.159 0.846 1.0
O O10 1 0.263 0.296 0.105 1.0
O O11 1 0.737 0.704 0.895 1.0
O O12 1 0.113 0.168 0.378 1.0
O O13 1 0.887 0.832 0.622 1.0
F F14 1 0.131 0.439 0.767 1.0
F F15 1 0.869 0.561 0.233 1.0
[/CIF]
| false |
TiSiRu | 6.707821 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.954
_cell_length_b 6.099
_cell_length_c 7.268
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSiRu
_chemical_formula_sum 'Ti4 Si4 Ru4'
_cell_volume 175.290
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.750 0.980 0.186 1.0
Ti Ti1 1 0.250 0.020 0.814 1.0
Ti Ti2 1 0.750 0.480 0.314 1.0
Ti Ti3 1 0.250 0.520 0.686 1.0
Si Si4 1 0.750 0.224 0.624 1.0
Si Si5 1 0.250 0.776 0.376 1.0
Si Si6 1 0.750 0.724 0.876 1.0
Si Si7 1 0.250 0.276 0.124 1.0
Ru Ru8 1 0.750 0.835 0.556 1.0
Ru Ru9 1 0.250 0.165 0.444 1.0
Ru Ru10 1 0.750 0.335 0.944 1.0
Ru Ru11 1 0.250 0.665 0.056 1.0
[/CIF]
| false |
BaCaEuSbO6 | 5.886242 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.021
_cell_length_b 6.021
_cell_length_c 6.021
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaEuSbO6
_chemical_formula_sum 'Ba1 Ca1 Eu1 Sb1 O6'
_cell_volume 154.347
_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 0.750 0.750 0.750 1.0
Ca Ca1 1 0.250 0.250 0.250 1.0
Eu Eu2 1 0.000 0.000 0.000 1.0
Sb Sb3 1 0.500 0.500 0.500 1.0
O O4 1 0.735 0.265 0.265 1.0
O O5 1 0.265 0.735 0.735 1.0
O O6 1 0.735 0.265 0.735 1.0
O O7 1 0.265 0.735 0.265 1.0
O O8 1 0.735 0.735 0.265 1.0
O O9 1 0.265 0.265 0.735 1.0
[/CIF]
| false |
Li2VCrP2(O4F)2 | 3.170183 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.371
_cell_length_b 7.409
_cell_length_c 14.551
_cell_angle_alpha 94.234
_cell_angle_beta 92.704
_cell_angle_gamma 109.781
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VCrP2(O4F)2
_chemical_formula_sum 'Li6 V3 Cr3 P6 O24 F6'
_cell_volume 541.754
_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
Li Li0 1 0.601 0.216 0.027 1.0
Li Li1 1 0.732 0.118 0.307 1.0
Li Li2 1 0.934 0.549 0.361 1.0
Li Li3 1 0.067 0.450 0.639 1.0
Li Li4 1 0.267 0.883 0.694 1.0
Li Li5 1 0.400 0.784 0.972 1.0
V V6 1 0.000 0.999 0.999 1.0
V V7 1 0.666 0.667 0.167 1.0
V V8 1 0.666 0.667 0.666 1.0
Cr Cr9 1 0.334 0.334 0.334 1.0
Cr Cr10 1 0.001 0.000 0.500 1.0
Cr Cr11 1 0.333 0.333 0.833 1.0
P P12 1 0.026 0.384 0.147 1.0
P P13 1 0.309 0.951 0.187 1.0
P P14 1 0.640 0.281 0.520 1.0
P P15 1 0.359 0.719 0.479 1.0
P P16 1 0.692 0.053 0.813 1.0
P P17 1 0.974 0.613 0.853 1.0
O O18 1 0.932 0.179 0.094 1.0
O O19 1 0.296 0.510 0.119 1.0
O O20 1 0.802 0.460 0.117 1.0
O O21 1 0.304 0.968 0.080 1.0
O O22 1 0.402 0.155 0.239 1.0
O O23 1 0.032 0.366 0.254 1.0
O O24 1 0.037 0.824 0.215 1.0
O O25 1 0.532 0.873 0.218 1.0
O O26 1 0.634 0.300 0.413 1.0
O O27 1 0.264 0.513 0.428 1.0
O O28 1 0.133 0.793 0.450 1.0
O O29 1 0.369 0.156 0.548 1.0
O O30 1 0.631 0.844 0.452 1.0
O O31 1 0.867 0.208 0.550 1.0
O O32 1 0.734 0.486 0.572 1.0
O O33 1 0.364 0.699 0.586 1.0
O O34 1 0.466 0.126 0.783 1.0
O O35 1 0.964 0.177 0.785 1.0
O O36 1 0.969 0.635 0.747 1.0
O O37 1 0.599 0.847 0.761 1.0
O O38 1 0.696 0.033 0.920 1.0
O O39 1 0.201 0.540 0.884 1.0
O O40 1 0.703 0.489 0.881 1.0
O O41 1 0.069 0.819 0.906 1.0
F F42 1 0.708 0.781 0.044 1.0
F F43 1 0.046 0.116 0.379 1.0
F F44 1 0.620 0.548 0.290 1.0
F F45 1 0.374 0.446 0.713 1.0
F F46 1 0.959 0.888 0.620 1.0
F F47 1 0.293 0.221 0.954 1.0
[/CIF]
| false |
YbH9C5(NO4)2 | 2.402156 | C2 | 5 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.873
_cell_length_b 6.873
_cell_length_c 6.796
_cell_angle_alpha 73.973
_cell_angle_beta 73.973
_cell_angle_gamma 65.182
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbH9C5(NO4)2
_chemical_formula_sum 'Yb1 H9 C5 N2 O8'
_cell_volume 275.246
_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 0.359 0.641 0.000 1.0
H H1 1 0.005 0.448 0.432 1.0
H H2 1 0.552 0.995 0.568 1.0
H H3 1 0.086 0.167 0.540 1.0
H H4 1 0.833 0.914 0.460 1.0
H H5 1 0.805 0.205 0.810 1.0
H H6 1 0.795 0.195 0.190 1.0
H H7 1 0.831 0.785 0.876 1.0
H H8 1 0.215 0.169 0.124 1.0
H H9 1 0.436 0.564 0.500 1.0
C C10 1 0.814 0.358 0.706 1.0
C C11 1 0.642 0.186 0.294 1.0
C C12 1 0.835 0.692 0.040 1.0
C C13 1 0.308 0.165 0.960 1.0
C C14 1 0.284 0.716 0.500 1.0
N N15 1 0.981 0.324 0.546 1.0
N N16 1 0.676 0.019 0.454 1.0
O O17 1 0.219 0.797 0.663 1.0
O O18 1 0.203 0.781 0.337 1.0
O O19 1 0.677 0.540 0.740 1.0
O O20 1 0.460 0.323 0.260 1.0
O O21 1 0.998 0.656 0.116 1.0
O O22 1 0.344 0.002 0.884 1.0
O O23 1 0.674 0.635 0.124 1.0
O O24 1 0.365 0.326 0.876 1.0
[/CIF]
| false |
Lu2AlOs | 11.973958 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.809
_cell_length_b 4.809
_cell_length_c 4.809
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2AlOs
_chemical_formula_sum 'Lu2 Al1 Os1'
_cell_volume 78.651
_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
Lu Lu0 1 0.000 0.000 0.000 1.0
Lu Lu1 1 0.500 0.500 0.500 1.0
Al Al2 1 0.250 0.250 0.250 1.0
Os Os3 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
Sm2Si5Ru3 | 7.480719 | P4/mnc | 128 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.757
_cell_length_b 10.757
_cell_length_c 5.712
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Si5Ru3
_chemical_formula_sum 'Sm8 Si20 Ru12'
_cell_volume 660.918
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.765 0.928 0.500 1.0
Sm Sm1 1 0.235 0.072 0.500 1.0
Sm Sm2 1 0.265 0.572 0.000 1.0
Sm Sm3 1 0.735 0.428 0.000 1.0
Sm Sm4 1 0.072 0.765 0.500 1.0
Sm Sm5 1 0.928 0.235 0.500 1.0
Sm Sm6 1 0.428 0.265 0.000 1.0
Sm Sm7 1 0.572 0.735 0.000 1.0
Si Si8 1 0.821 0.478 0.500 1.0
Si Si9 1 0.179 0.522 0.500 1.0
Si Si10 1 0.321 0.022 0.000 1.0
Si Si11 1 0.679 0.978 0.000 1.0
Si Si12 1 0.522 0.821 0.500 1.0
Si Si13 1 0.478 0.179 0.500 1.0
Si Si14 1 0.978 0.321 0.000 1.0
Si Si15 1 0.022 0.679 0.000 1.0
Si Si16 1 0.673 0.173 0.250 1.0
Si Si17 1 0.327 0.827 0.250 1.0
Si Si18 1 0.173 0.327 0.750 1.0
Si Si19 1 0.827 0.673 0.750 1.0
Si Si20 1 0.827 0.673 0.250 1.0
Si Si21 1 0.173 0.327 0.250 1.0
Si Si22 1 0.673 0.173 0.750 1.0
Si Si23 1 0.327 0.827 0.750 1.0
Si Si24 1 0.500 0.500 0.272 1.0
Si Si25 1 0.000 0.000 0.772 1.0
Si Si26 1 0.500 0.500 0.728 1.0
Si Si27 1 0.000 0.000 0.228 1.0
Ru Ru28 1 0.500 0.000 0.250 1.0
Ru Ru29 1 0.000 0.500 0.750 1.0
Ru Ru30 1 0.000 0.500 0.250 1.0
Ru Ru31 1 0.500 0.000 0.750 1.0
Ru Ru32 1 0.646 0.625 0.500 1.0
Ru Ru33 1 0.354 0.375 0.500 1.0
Ru Ru34 1 0.146 0.875 0.000 1.0
Ru Ru35 1 0.854 0.125 0.000 1.0
Ru Ru36 1 0.375 0.646 0.500 1.0
Ru Ru37 1 0.625 0.354 0.500 1.0
Ru Ru38 1 0.125 0.146 0.000 1.0
Ru Ru39 1 0.875 0.854 0.000 1.0
[/CIF]
| false |
Na2SnPCO7 | 3.015989 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.915
_cell_length_b 5.577
_cell_length_c 9.144
_cell_angle_alpha 86.597
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SnPCO7
_chemical_formula_sum 'Na4 Sn2 P2 C2 O14'
_cell_volume 352.007
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.258 0.776 0.083 1.0
Na Na1 1 0.034 0.260 0.273 1.0
Na Na2 1 0.534 0.740 0.727 1.0
Na Na3 1 0.758 0.224 0.917 1.0
Sn Sn4 1 0.739 0.784 0.341 1.0
Sn Sn5 1 0.239 0.216 0.659 1.0
P P6 1 0.247 0.725 0.419 1.0
P P7 1 0.747 0.275 0.581 1.0
C C8 1 0.752 0.688 0.051 1.0
C C9 1 0.252 0.312 0.949 1.0
O O10 1 0.739 0.911 0.093 1.0
O O11 1 0.229 0.362 0.081 1.0
O O12 1 0.785 0.520 0.156 1.0
O O13 1 0.424 0.780 0.314 1.0
O O14 1 0.072 0.824 0.324 1.0
O O15 1 0.770 0.156 0.434 1.0
O O16 1 0.222 0.449 0.449 1.0
O O17 1 0.722 0.551 0.551 1.0
O O18 1 0.270 0.844 0.566 1.0
O O19 1 0.572 0.176 0.676 1.0
O O20 1 0.924 0.220 0.686 1.0
O O21 1 0.285 0.480 0.844 1.0
O O22 1 0.729 0.638 0.919 1.0
O O23 1 0.239 0.089 0.907 1.0
[/CIF]
| false |
Ba3(OsN2)2 | 8.190901 | Pnna | 52 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.484
_cell_length_b 10.835
_cell_length_c 9.794
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(OsN2)2
_chemical_formula_sum 'Ba12 Os8 N16'
_cell_volume 688.039
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.636 0.159 0.424 1.0
Ba Ba1 1 0.864 0.841 0.424 1.0
Ba Ba2 1 0.636 0.341 0.076 1.0
Ba Ba3 1 0.864 0.659 0.076 1.0
Ba Ba4 1 0.364 0.841 0.576 1.0
Ba Ba5 1 0.136 0.159 0.576 1.0
Ba Ba6 1 0.364 0.659 0.924 1.0
Ba Ba7 1 0.136 0.341 0.924 1.0
Ba Ba8 1 0.750 0.500 0.409 1.0
Ba Ba9 1 0.750 0.000 0.091 1.0
Ba Ba10 1 0.250 0.500 0.591 1.0
Ba Ba11 1 0.250 0.000 0.909 1.0
Os Os12 1 0.750 0.500 0.742 1.0
Os Os13 1 0.750 0.000 0.758 1.0
Os Os14 1 0.250 0.500 0.258 1.0
Os Os15 1 0.250 0.000 0.242 1.0
Os Os16 1 0.700 0.250 0.750 1.0
Os Os17 1 0.800 0.750 0.750 1.0
Os Os18 1 0.300 0.750 0.250 1.0
Os Os19 1 0.200 0.250 0.250 1.0
N N20 1 0.897 0.358 0.658 1.0
N N21 1 0.603 0.642 0.658 1.0
N N22 1 0.897 0.142 0.842 1.0
N N23 1 0.603 0.858 0.842 1.0
N N24 1 0.103 0.642 0.342 1.0
N N25 1 0.397 0.358 0.342 1.0
N N26 1 0.103 0.858 0.158 1.0
N N27 1 0.397 0.142 0.158 1.0
N N28 1 0.492 0.392 0.791 1.0
N N29 1 0.008 0.608 0.791 1.0
N N30 1 0.492 0.108 0.709 1.0
N N31 1 0.008 0.892 0.709 1.0
N N32 1 0.508 0.608 0.209 1.0
N N33 1 0.992 0.392 0.209 1.0
N N34 1 0.508 0.892 0.291 1.0
N N35 1 0.992 0.108 0.291 1.0
[/CIF]
| false |
UBCO5 | 3.433297 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.228
_cell_length_b 8.955
_cell_length_c 10.189
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UBCO5
_chemical_formula_sum 'U4 B4 C4 O20'
_cell_volume 659.414
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.555 0.250 0.863 1.0
U U1 1 0.055 0.250 0.637 1.0
U U2 1 0.445 0.750 0.137 1.0
U U3 1 0.945 0.750 0.363 1.0
B B4 1 0.555 0.250 0.572 1.0
B B5 1 0.055 0.250 0.928 1.0
B B6 1 0.445 0.750 0.428 1.0
B B7 1 0.945 0.750 0.072 1.0
C C8 1 0.552 0.250 0.413 1.0
C C9 1 0.052 0.250 0.087 1.0
C C10 1 0.448 0.750 0.587 1.0
C C11 1 0.948 0.750 0.913 1.0
O O12 1 0.557 0.453 0.840 1.0
O O13 1 0.057 0.047 0.660 1.0
O O14 1 0.443 0.953 0.160 1.0
O O15 1 0.943 0.547 0.340 1.0
O O16 1 0.443 0.547 0.160 1.0
O O17 1 0.943 0.953 0.340 1.0
O O18 1 0.557 0.047 0.840 1.0
O O19 1 0.057 0.453 0.660 1.0
O O20 1 0.223 0.250 0.876 1.0
O O21 1 0.723 0.250 0.624 1.0
O O22 1 0.777 0.750 0.124 1.0
O O23 1 0.277 0.750 0.376 1.0
O O24 1 0.888 0.250 0.873 1.0
O O25 1 0.388 0.250 0.627 1.0
O O26 1 0.112 0.750 0.127 1.0
O O27 1 0.612 0.750 0.373 1.0
O O28 1 0.559 0.250 0.050 1.0
O O29 1 0.059 0.250 0.450 1.0
O O30 1 0.441 0.750 0.950 1.0
O O31 1 0.941 0.750 0.550 1.0
[/CIF]
| false |
LaAl2Ag3 | 6.882277 | P6/mmm | 191 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.808
_cell_length_b 5.808
_cell_length_c 4.265
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl2Ag3
_chemical_formula_sum 'La1 Al2 Ag3'
_cell_volume 124.613
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.000 0.000 0.000 1.0
Al Al1 1 0.333 0.667 0.000 1.0
Al Al2 1 0.667 0.333 0.000 1.0
Ag Ag3 1 0.500 0.000 0.500 1.0
Ag Ag4 1 0.500 0.500 0.500 1.0
Ag Ag5 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
Nb6ZnTe8 | 7.378777 | P-3 | 147 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.797
_cell_length_b 10.797
_cell_length_c 3.664
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6ZnTe8
_chemical_formula_sum 'Nb6 Zn1 Te8'
_cell_volume 369.891
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.103 0.489 0.750 1.0
Nb Nb1 1 0.511 0.614 0.750 1.0
Nb Nb2 1 0.386 0.897 0.750 1.0
Nb Nb3 1 0.897 0.511 0.250 1.0
Nb Nb4 1 0.489 0.386 0.250 1.0
Nb Nb5 1 0.614 0.103 0.250 1.0
Zn Zn6 1 0.000 0.000 0.500 1.0
Te Te7 1 0.272 0.335 0.750 1.0
Te Te8 1 0.665 0.936 0.750 1.0
Te Te9 1 0.064 0.728 0.750 1.0
Te Te10 1 0.728 0.665 0.250 1.0
Te Te11 1 0.335 0.064 0.250 1.0
Te Te12 1 0.936 0.272 0.250 1.0
Te Te13 1 0.667 0.333 0.750 1.0
Te Te14 1 0.333 0.667 0.250 1.0
[/CIF]
| false |
ThSn3 | 9.150409 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.744
_cell_length_b 4.744
_cell_length_c 4.744
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSn3
_chemical_formula_sum 'Th1 Sn3'
_cell_volume 106.736
_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
Th Th0 1 0.000 0.000 0.000 1.0
Sn Sn1 1 0.000 0.500 0.500 1.0
Sn Sn2 1 0.500 0.500 0.000 1.0
Sn Sn3 1 0.500 0.000 0.500 1.0
[/CIF]
| false |
BaYbFe4O7 | 5.737631 | I-4 | 82 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.411
_cell_length_b 6.411
_cell_length_c 6.411
_cell_angle_alpha 119.807
_cell_angle_beta 119.807
_cell_angle_gamma 90.334
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYbFe4O7
_chemical_formula_sum 'Ba1 Yb1 Fe4 O7'
_cell_volume 186.886
_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
Ba Ba0 1 0.250 0.750 0.500 1.0
Yb Yb1 1 0.000 0.000 0.000 1.0
Fe Fe2 1 0.622 0.406 0.261 1.0
Fe Fe3 1 0.144 0.361 0.739 1.0
Fe Fe4 1 0.594 0.856 0.216 1.0
Fe Fe5 1 0.639 0.378 0.784 1.0
O O6 1 0.232 0.730 0.917 1.0
O O7 1 0.813 0.314 0.083 1.0
O O8 1 0.270 0.187 0.502 1.0
O O9 1 0.686 0.768 0.498 1.0
O O10 1 0.745 0.745 0.000 1.0
O O11 1 0.255 0.255 0.000 1.0
O O12 1 0.750 0.250 0.500 1.0
[/CIF]
| false |
Mn2CrRu | 0.549896 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.472
_cell_length_b 10.472
_cell_length_c 10.472
_cell_angle_alpha 121.825
_cell_angle_beta 120.975
_cell_angle_gamma 87.594
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2CrRu
_chemical_formula_sum 'Mn2 Cr1 Ru1'
_cell_volume 794.015
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.729 0.000 0.729 1.0
Mn Mn1 1 0.271 0.000 0.271 1.0
Cr Cr2 1 0.000 0.000 0.000 1.0
Ru Ru3 1 0.500 0.000 0.500 1.0
[/CIF]
| false |
Y(AlCl4)3 | 1.929146 | P3_112 | 151 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.621
_cell_length_b 10.620
_cell_length_c 15.736
_cell_angle_alpha 90.051
_cell_angle_beta 89.974
_cell_angle_gamma 119.996
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(AlCl4)3
_chemical_formula_sum 'Y3 Al9 Cl36'
_cell_volume 1537.204
_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
Y Y0 1 0.504 0.496 0.333 1.0
Y Y1 1 0.991 0.496 1.000 1.0
Y Y2 1 0.504 0.009 0.667 1.0
Al Al3 1 0.636 0.762 0.731 1.0
Al Al4 1 0.731 0.269 0.833 1.0
Al Al5 1 0.636 0.874 0.269 1.0
Al Al6 1 0.238 0.364 0.936 1.0
Al Al7 1 0.238 0.875 0.064 1.0
Al Al8 1 0.125 0.364 0.398 1.0
Al Al9 1 0.538 0.269 0.500 1.0
Al Al10 1 0.125 0.761 0.602 1.0
Al Al11 1 0.731 0.462 0.167 1.0
Cl Cl12 1 0.657 0.878 0.611 1.0
Cl Cl13 1 0.407 0.200 0.613 1.0
Cl Cl14 1 0.837 0.840 0.790 1.0
Cl Cl15 1 0.835 0.335 0.150 1.0
Cl Cl16 1 0.505 0.841 0.797 1.0
Cl Cl17 1 0.003 0.840 0.543 1.0
Cl Cl18 1 0.160 0.997 0.124 1.0
Cl Cl19 1 0.665 0.165 0.517 1.0
Cl Cl20 1 0.028 0.537 0.623 1.0
Cl Cl21 1 0.509 0.537 0.710 1.0
Cl Cl22 1 0.159 0.495 0.869 1.0
Cl Cl23 1 0.837 0.997 0.210 1.0
Cl Cl24 1 0.500 0.166 0.817 1.0
Cl Cl25 1 0.657 0.779 0.389 1.0
Cl Cl26 1 0.665 0.500 0.483 1.0
Cl Cl27 1 0.003 0.163 0.457 1.0
Cl Cl28 1 0.792 0.200 0.720 1.0
Cl Cl29 1 0.835 0.500 0.850 1.0
Cl Cl30 1 0.336 0.841 0.536 1.0
Cl Cl31 1 0.221 0.878 0.722 1.0
Cl Cl32 1 0.463 0.972 0.044 1.0
Cl Cl33 1 0.122 0.343 0.056 1.0
Cl Cl34 1 0.800 0.593 0.054 1.0
Cl Cl35 1 0.221 0.343 0.278 1.0
Cl Cl36 1 0.160 0.163 0.876 1.0
Cl Cl37 1 0.500 0.335 0.183 1.0
Cl Cl38 1 0.159 0.664 0.131 1.0
Cl Cl39 1 0.122 0.779 0.944 1.0
Cl Cl40 1 0.800 0.208 0.946 1.0
Cl Cl41 1 0.792 0.593 0.280 1.0
Cl Cl42 1 0.463 0.491 0.956 1.0
Cl Cl43 1 0.509 0.972 0.290 1.0
Cl Cl44 1 0.407 0.208 0.387 1.0
Cl Cl45 1 0.336 0.495 0.464 1.0
Cl Cl46 1 0.028 0.491 0.377 1.0
Cl Cl47 1 0.505 0.664 0.203 1.0
[/CIF]
| false |
KCa10(PO4)7 | 3.006487 | R3c | 161 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.941
_cell_length_b 13.941
_cell_length_c 13.941
_cell_angle_alpha 44.717
_cell_angle_beta 44.717
_cell_angle_gamma 44.717
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCa10(PO4)7
_chemical_formula_sum 'K2 Ca20 P14 O56'
_cell_volume 1220.268
_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 0.549 0.549 0.549 1.0
K K1 1 0.049 0.049 0.049 1.0
Ca Ca2 1 0.867 0.867 0.867 1.0
Ca Ca3 1 0.367 0.367 0.367 1.0
Ca Ca4 1 0.213 0.776 0.813 1.0
Ca Ca5 1 0.813 0.213 0.776 1.0
Ca Ca6 1 0.776 0.813 0.213 1.0
Ca Ca7 1 0.713 0.313 0.276 1.0
Ca Ca8 1 0.276 0.713 0.313 1.0
Ca Ca9 1 0.313 0.276 0.713 1.0
Ca Ca10 1 0.440 0.025 0.431 1.0
Ca Ca11 1 0.431 0.440 0.025 1.0
Ca Ca12 1 0.025 0.431 0.440 1.0
Ca Ca13 1 0.940 0.931 0.525 1.0
Ca Ca14 1 0.525 0.940 0.931 1.0
Ca Ca15 1 0.931 0.525 0.940 1.0
Ca Ca16 1 0.341 0.933 0.308 1.0
Ca Ca17 1 0.308 0.341 0.933 1.0
Ca Ca18 1 0.933 0.308 0.341 1.0
Ca Ca19 1 0.841 0.808 0.433 1.0
Ca Ca20 1 0.433 0.841 0.808 1.0
Ca Ca21 1 0.808 0.433 0.841 1.0
P P22 1 0.097 0.050 0.553 1.0
P P23 1 0.553 0.097 0.050 1.0
P P24 1 0.050 0.553 0.097 1.0
P P25 1 0.597 0.053 0.550 1.0
P P26 1 0.550 0.597 0.053 1.0
P P27 1 0.053 0.550 0.597 1.0
P P28 1 0.187 0.636 0.681 1.0
P P29 1 0.681 0.187 0.636 1.0
P P30 1 0.636 0.681 0.187 1.0
P P31 1 0.687 0.181 0.136 1.0
P P32 1 0.136 0.687 0.181 1.0
P P33 1 0.181 0.136 0.687 1.0
P P34 1 0.634 0.634 0.634 1.0
P P35 1 0.134 0.134 0.134 1.0
O O36 1 0.268 0.960 0.506 1.0
O O37 1 0.506 0.268 0.960 1.0
O O38 1 0.960 0.506 0.268 1.0
O O39 1 0.768 0.006 0.460 1.0
O O40 1 0.460 0.768 0.006 1.0
O O41 1 0.006 0.460 0.768 1.0
O O42 1 0.040 0.220 0.493 1.0
O O43 1 0.493 0.040 0.220 1.0
O O44 1 0.220 0.493 0.040 1.0
O O45 1 0.540 0.993 0.720 1.0
O O46 1 0.720 0.540 0.993 1.0
O O47 1 0.993 0.720 0.540 1.0
O O48 1 0.058 0.031 0.487 1.0
O O49 1 0.487 0.058 0.031 1.0
O O50 1 0.031 0.487 0.058 1.0
O O51 1 0.558 0.987 0.531 1.0
O O52 1 0.531 0.558 0.987 1.0
O O53 1 0.987 0.531 0.558 1.0
O O54 1 0.016 0.985 0.727 1.0
O O55 1 0.727 0.016 0.985 1.0
O O56 1 0.985 0.727 0.016 1.0
O O57 1 0.516 0.227 0.485 1.0
O O58 1 0.259 0.701 0.508 1.0
O O59 1 0.485 0.516 0.227 1.0
O O60 1 0.013 0.731 0.735 1.0
O O61 1 0.735 0.013 0.731 1.0
O O62 1 0.731 0.735 0.013 1.0
O O63 1 0.513 0.235 0.231 1.0
O O64 1 0.231 0.513 0.235 1.0
O O65 1 0.235 0.231 0.513 1.0
O O66 1 0.207 0.471 0.764 1.0
O O67 1 0.764 0.207 0.471 1.0
O O68 1 0.471 0.764 0.207 1.0
O O69 1 0.707 0.264 0.971 1.0
O O70 1 0.971 0.707 0.264 1.0
O O71 1 0.264 0.971 0.707 1.0
O O72 1 0.176 0.176 0.176 1.0
O O73 1 0.676 0.676 0.676 1.0
O O74 1 0.258 0.127 0.979 1.0
O O75 1 0.127 0.979 0.258 1.0
O O76 1 0.979 0.258 0.127 1.0
O O77 1 0.627 0.758 0.479 1.0
O O78 1 0.758 0.479 0.627 1.0
O O79 1 0.479 0.627 0.758 1.0
O O80 1 0.235 0.134 0.755 1.0
O O81 1 0.134 0.755 0.235 1.0
O O82 1 0.755 0.235 0.134 1.0
O O83 1 0.634 0.735 0.255 1.0
O O84 1 0.735 0.255 0.634 1.0
O O85 1 0.255 0.634 0.735 1.0
O O86 1 0.008 0.201 0.759 1.0
O O87 1 0.201 0.759 0.008 1.0
O O88 1 0.759 0.008 0.201 1.0
O O89 1 0.701 0.508 0.259 1.0
O O90 1 0.508 0.259 0.701 1.0
O O91 1 0.227 0.485 0.516 1.0
[/CIF]
| true |
Mn3(SeN)2 | 5.088496 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.758
_cell_length_b 16.122
_cell_length_c 3.389
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3(SeN)2
_chemical_formula_sum 'Mn24 Se16 N16'
_cell_volume 915.681
_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
Mn Mn0 1 0.066 0.020 0.031 1.0
Mn Mn1 1 0.934 0.980 0.531 1.0
Mn Mn2 1 0.434 0.520 0.531 1.0
Mn Mn3 1 0.566 0.480 0.031 1.0
Mn Mn4 1 0.013 0.557 0.530 1.0
Mn Mn5 1 0.987 0.443 0.030 1.0
Mn Mn6 1 0.487 0.057 0.030 1.0
Mn Mn7 1 0.513 0.943 0.530 1.0
Mn Mn8 1 0.144 0.425 0.030 1.0
Mn Mn9 1 0.856 0.575 0.530 1.0
Mn Mn10 1 0.356 0.925 0.530 1.0
Mn Mn11 1 0.644 0.075 0.030 1.0
Mn Mn12 1 0.101 0.875 0.530 1.0
Mn Mn13 1 0.899 0.125 0.030 1.0
Mn Mn14 1 0.399 0.375 0.030 1.0
Mn Mn15 1 0.601 0.625 0.530 1.0
Mn Mn16 1 0.737 0.534 0.031 1.0
Mn Mn17 1 0.263 0.466 0.531 1.0
Mn Mn18 1 0.763 0.034 0.531 1.0
Mn Mn19 1 0.237 0.966 0.031 1.0
Mn Mn20 1 0.379 0.130 0.530 1.0
Mn Mn21 1 0.621 0.870 0.030 1.0
Mn Mn22 1 0.121 0.630 0.030 1.0
Mn Mn23 1 0.879 0.370 0.530 1.0
Se Se24 1 0.763 0.931 0.030 1.0
Se Se25 1 0.237 0.069 0.530 1.0
Se Se26 1 0.737 0.431 0.530 1.0
Se Se27 1 0.263 0.569 0.030 1.0
Se Se28 1 0.982 0.663 0.030 1.0
Se Se29 1 0.018 0.337 0.530 1.0
Se Se30 1 0.518 0.163 0.530 1.0
Se Se31 1 0.482 0.837 0.030 1.0
Se Se32 1 0.043 0.166 0.031 1.0
Se Se33 1 0.957 0.834 0.531 1.0
Se Se34 1 0.457 0.666 0.531 1.0
Se Se35 1 0.543 0.334 0.031 1.0
Se Se36 1 0.840 0.270 0.031 1.0
Se Se37 1 0.160 0.730 0.531 1.0
Se Se38 1 0.660 0.770 0.531 1.0
Se Se39 1 0.340 0.230 0.031 1.0
N N40 1 0.145 0.915 0.030 1.0
N N41 1 0.855 0.085 0.530 1.0
N N42 1 0.355 0.415 0.530 1.0
N N43 1 0.645 0.585 0.030 1.0
N N44 1 0.182 0.398 0.530 1.0
N N45 1 0.818 0.602 0.030 1.0
N N46 1 0.318 0.898 0.030 1.0
N N47 1 0.682 0.102 0.530 1.0
N N48 1 0.450 0.481 0.031 1.0
N N49 1 0.550 0.519 0.531 1.0
N N50 1 0.050 0.981 0.531 1.0
N N51 1 0.950 0.019 0.031 1.0
N N52 1 0.428 0.019 0.530 1.0
N N53 1 0.572 0.981 0.030 1.0
N N54 1 0.072 0.519 0.030 1.0
N N55 1 0.928 0.481 0.530 1.0
[/CIF]
| true |
Cs2NaTaBr6 | 4.483153 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.922
_cell_length_b 7.922
_cell_length_c 7.922
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTaBr6
_chemical_formula_sum 'Cs2 Na1 Ta1 Br6'
_cell_volume 351.569
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.750 0.750 0.750 1.0
Cs Cs1 1 0.250 0.250 0.250 1.0
Na Na2 1 0.500 0.500 0.500 1.0
Ta Ta3 1 0.000 0.000 0.000 1.0
Br Br4 1 0.764 0.236 0.236 1.0
Br Br5 1 0.236 0.236 0.764 1.0
Br Br6 1 0.236 0.764 0.764 1.0
Br Br7 1 0.236 0.764 0.236 1.0
Br Br8 1 0.764 0.236 0.764 1.0
Br Br9 1 0.764 0.764 0.236 1.0
[/CIF]
| false |
VO2 | 1.839797 | P2/m | 10 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.267
_cell_length_b 4.620
_cell_length_c 9.092
_cell_angle_alpha 78.781
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO2
_chemical_formula_sum 'V4 O8'
_cell_volume 299.436
_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 0.000 0.656 0.293 1.0
V V1 1 0.000 0.344 0.707 1.0
V V2 1 0.187 0.000 0.500 1.0
V V3 1 0.813 0.000 0.500 1.0
O O4 1 0.000 0.247 0.384 1.0
O O5 1 0.000 0.753 0.616 1.0
O O6 1 0.774 0.237 0.642 1.0
O O7 1 0.774 0.763 0.358 1.0
O O8 1 0.226 0.763 0.358 1.0
O O9 1 0.226 0.237 0.642 1.0
O O10 1 0.000 0.317 0.887 1.0
O O11 1 0.000 0.683 0.113 1.0
[/CIF]
| false |
CeSiGe | 6.31619 | I4_1md | 109 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.913
_cell_length_b 7.913
_cell_length_c 7.913
_cell_angle_alpha 149.586
_cell_angle_beta 149.586
_cell_angle_gamma 43.549
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiGe
_chemical_formula_sum 'Ce2 Si2 Ge2'
_cell_volume 126.635
_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
Ce Ce0 1 0.582 0.582 0.000 1.0
Ce Ce1 1 0.332 0.832 0.500 1.0
Si Si2 1 0.999 0.999 0.000 1.0
Si Si3 1 0.749 0.249 0.500 1.0
Ge Ge4 1 0.165 0.165 0.000 1.0
Ge Ge5 1 0.915 0.415 0.500 1.0
[/CIF]
| false |
NbSiGe | 6.854208 | P3_212 | 153 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.916
_cell_length_b 4.916
_cell_length_c 6.724
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSiGe
_chemical_formula_sum 'Nb3 Si3 Ge3'
_cell_volume 140.731
_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
Nb Nb0 1 0.004 0.502 0.500 1.0
Nb Nb1 1 0.498 0.502 0.167 1.0
Nb Nb2 1 0.498 0.996 0.833 1.0
Si Si3 1 0.675 0.838 0.500 1.0
Si Si4 1 0.162 0.838 0.167 1.0
Si Si5 1 0.162 0.325 0.833 1.0
Ge Ge6 1 0.323 0.162 0.500 1.0
Ge Ge7 1 0.838 0.162 0.167 1.0
Ge Ge8 1 0.838 0.677 0.833 1.0
[/CIF]
| false |
WSe2 | 6.538328 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.318
_cell_length_b 3.318
_cell_length_c 36.418
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSe2
_chemical_formula_sum 'W4 Se8'
_cell_volume 347.187
_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
W W0 1 0.667 0.333 0.282 1.0
W W1 1 0.667 0.333 0.656 1.0
W W2 1 0.333 0.667 0.095 1.0
W W3 1 0.333 0.667 0.469 1.0
Se Se4 1 0.333 0.667 0.327 1.0
Se Se5 1 0.333 0.667 0.702 1.0
Se Se6 1 0.667 0.333 0.141 1.0
Se Se7 1 0.667 0.333 0.515 1.0
Se Se8 1 0.333 0.667 0.236 1.0
Se Se9 1 0.333 0.667 0.610 1.0
Se Se10 1 0.667 0.333 0.049 1.0
Se Se11 1 0.667 0.333 0.424 1.0
[/CIF]
| false |
Sm6Al43V4 | 4.005753 | P6_3/mcm | 193 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.050
_cell_length_b 11.050
_cell_length_c 17.767
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm6Al43V4
_chemical_formula_sum 'Sm12 Al86 V8'
_cell_volume 1878.798
_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
Sm Sm0 1 0.471 0.471 0.904 1.0
Sm Sm1 1 0.529 0.529 0.096 1.0
Sm Sm2 1 0.000 0.529 0.904 1.0
Sm Sm3 1 0.529 0.529 0.404 1.0
Sm Sm4 1 0.000 0.529 0.596 1.0
Sm Sm5 1 0.000 0.471 0.096 1.0
Sm Sm6 1 0.471 0.471 0.596 1.0
Sm Sm7 1 0.000 0.471 0.404 1.0
Sm Sm8 1 0.529 0.000 0.904 1.0
Sm Sm9 1 0.471 0.000 0.096 1.0
Sm Sm10 1 0.471 0.000 0.404 1.0
Sm Sm11 1 0.529 0.000 0.596 1.0
Al Al12 1 0.854 0.452 0.750 1.0
Al Al13 1 0.146 0.548 0.250 1.0
Al Al14 1 0.598 0.146 0.750 1.0
Al Al15 1 0.402 0.548 0.750 1.0
Al Al16 1 0.402 0.854 0.250 1.0
Al Al17 1 0.598 0.452 0.250 1.0
Al Al18 1 0.548 0.402 0.750 1.0
Al Al19 1 0.452 0.854 0.750 1.0
Al Al20 1 0.452 0.598 0.250 1.0
Al Al21 1 0.548 0.146 0.250 1.0
Al Al22 1 0.146 0.598 0.750 1.0
Al Al23 1 0.854 0.402 0.250 1.0
Al Al24 1 0.845 0.845 0.384 1.0
Al Al25 1 0.155 0.155 0.616 1.0
Al Al26 1 0.000 0.155 0.384 1.0
Al Al27 1 0.155 0.155 0.884 1.0
Al Al28 1 0.000 0.155 0.116 1.0
Al Al29 1 0.000 0.845 0.616 1.0
Al Al30 1 0.845 0.845 0.116 1.0
Al Al31 1 0.000 0.845 0.884 1.0
Al Al32 1 0.155 0.000 0.384 1.0
Al Al33 1 0.845 0.000 0.616 1.0
Al Al34 1 0.845 0.000 0.884 1.0
Al Al35 1 0.155 0.000 0.116 1.0
Al Al36 1 0.753 0.247 0.000 1.0
Al Al37 1 0.247 0.753 0.000 1.0
Al Al38 1 0.494 0.247 0.000 1.0
Al Al39 1 0.247 0.753 0.500 1.0
Al Al40 1 0.506 0.753 0.500 1.0
Al Al41 1 0.506 0.753 0.000 1.0
Al Al42 1 0.753 0.247 0.500 1.0
Al Al43 1 0.494 0.247 0.500 1.0
Al Al44 1 0.753 0.506 0.000 1.0
Al Al45 1 0.247 0.494 0.000 1.0
Al Al46 1 0.247 0.494 0.500 1.0
Al Al47 1 0.753 0.506 0.500 1.0
Al Al48 1 0.855 0.855 0.750 1.0
Al Al49 1 0.145 0.145 0.250 1.0
Al Al50 1 0.000 0.145 0.750 1.0
Al Al51 1 0.000 0.855 0.250 1.0
Al Al52 1 0.145 0.000 0.750 1.0
Al Al53 1 0.855 0.000 0.250 1.0
Al Al54 1 0.667 0.333 0.872 1.0
Al Al55 1 0.333 0.667 0.128 1.0
Al Al56 1 0.333 0.667 0.372 1.0
Al Al57 1 0.333 0.667 0.628 1.0
Al Al58 1 0.667 0.333 0.628 1.0
Al Al59 1 0.667 0.333 0.372 1.0
Al Al60 1 0.667 0.333 0.128 1.0
Al Al61 1 0.333 0.667 0.872 1.0
Al Al62 1 0.749 0.749 0.970 1.0
Al Al63 1 0.251 0.251 0.030 1.0
Al Al64 1 0.000 0.251 0.970 1.0
Al Al65 1 0.251 0.251 0.470 1.0
Al Al66 1 0.000 0.251 0.530 1.0
Al Al67 1 0.000 0.749 0.030 1.0
Al Al68 1 0.749 0.749 0.530 1.0
Al Al69 1 0.000 0.749 0.470 1.0
Al Al70 1 0.251 0.000 0.970 1.0
Al Al71 1 0.749 0.000 0.030 1.0
Al Al72 1 0.749 0.000 0.470 1.0
Al Al73 1 0.251 0.000 0.530 1.0
Al Al74 1 0.842 0.234 0.833 1.0
Al Al75 1 0.158 0.766 0.167 1.0
Al Al76 1 0.391 0.158 0.833 1.0
Al Al77 1 0.158 0.766 0.333 1.0
Al Al78 1 0.609 0.766 0.667 1.0
Al Al79 1 0.609 0.842 0.167 1.0
Al Al80 1 0.842 0.234 0.667 1.0
Al Al81 1 0.391 0.234 0.333 1.0
Al Al82 1 0.766 0.609 0.833 1.0
Al Al83 1 0.609 0.842 0.333 1.0
Al Al84 1 0.234 0.842 0.667 1.0
Al Al85 1 0.234 0.391 0.167 1.0
Al Al86 1 0.391 0.158 0.667 1.0
Al Al87 1 0.766 0.158 0.333 1.0
Al Al88 1 0.391 0.234 0.167 1.0
Al Al89 1 0.609 0.766 0.833 1.0
Al Al90 1 0.234 0.391 0.333 1.0
Al Al91 1 0.766 0.158 0.167 1.0
Al Al92 1 0.766 0.609 0.667 1.0
Al Al93 1 0.234 0.842 0.833 1.0
Al Al94 1 0.158 0.391 0.667 1.0
Al Al95 1 0.842 0.609 0.333 1.0
Al Al96 1 0.842 0.609 0.167 1.0
Al Al97 1 0.158 0.391 0.833 1.0
V V98 1 0.000 0.000 0.000 1.0
V V99 1 0.000 0.000 0.500 1.0
V V100 1 0.268 0.268 0.750 1.0
V V101 1 0.732 0.732 0.250 1.0
V V102 1 0.000 0.732 0.750 1.0
V V103 1 0.000 0.268 0.250 1.0
V V104 1 0.732 0.000 0.750 1.0
V V105 1 0.268 0.000 0.250 1.0
[/CIF]
| true |
IO2F | 5.063209 | P2_12_12_1 | 19 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.420
_cell_length_b 5.636
_cell_length_c 7.640
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IO2F
_chemical_formula_sum 'I4 O8 F4'
_cell_volume 233.380
_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
I I0 1 0.293 0.392 0.667 1.0
I I1 1 0.793 0.108 0.333 1.0
I I2 1 0.707 0.892 0.833 1.0
I I3 1 0.207 0.608 0.167 1.0
O O4 1 0.401 0.333 0.451 1.0
O O5 1 0.901 0.167 0.549 1.0
O O6 1 0.599 0.833 0.049 1.0
O O7 1 0.099 0.667 0.951 1.0
O O8 1 0.563 0.555 0.744 1.0
O O9 1 0.937 0.445 0.244 1.0
O O10 1 0.437 0.055 0.756 1.0
O O11 1 0.063 0.945 0.256 1.0
F F12 1 0.368 0.325 0.083 1.0
F F13 1 0.632 0.825 0.417 1.0
F F14 1 0.868 0.175 0.917 1.0
F F15 1 0.132 0.675 0.583 1.0
[/CIF]
| false |
Dy(SiIr)2 | 12.235906 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.065
_cell_length_b 4.065
_cell_length_c 5.727
_cell_angle_alpha 110.783
_cell_angle_beta 110.783
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(SiIr)2
_chemical_formula_sum 'Dy1 Si2 Ir2'
_cell_volume 81.848
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.000 0.000 0.000 1.0
Si Si1 1 0.622 0.622 0.243 1.0
Si Si2 1 0.378 0.378 0.757 1.0
Ir Ir3 1 0.250 0.750 0.500 1.0
Ir Ir4 1 0.750 0.250 0.500 1.0
[/CIF]
| false |
NaLi5N2 | 1.51516 | Pm | 6 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.744
_cell_length_b 3.831
_cell_length_c 6.558
_cell_angle_alpha 86.835
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi5N2
_chemical_formula_sum 'Na1 Li5 N2'
_cell_volume 93.932
_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 0.500 0.180 0.893 1.0
Li Li1 1 0.000 0.957 0.639 1.0
Li Li2 1 0.000 0.579 0.004 1.0
Li Li3 1 0.500 0.034 0.259 1.0
Li Li4 1 0.500 0.502 0.553 1.0
Li Li5 1 0.000 0.508 0.349 1.0
N N6 1 0.500 0.544 0.206 1.0
N N7 1 0.000 0.452 0.679 1.0
[/CIF]
| false |
Ho4(Al8Pd3)3 | 6.015234 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.493
_cell_length_b 7.509
_cell_length_c 13.080
_cell_angle_alpha 84.564
_cell_angle_beta 79.051
_cell_angle_gamma 59.925
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4(Al8Pd3)3
_chemical_formula_sum 'Ho4 Al24 Pd9'
_cell_volume 625.282
_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
Ho Ho0 1 0.394 0.168 0.809 1.0
Ho Ho1 1 0.606 0.832 0.191 1.0
Ho Ho2 1 0.734 0.498 0.809 1.0
Ho Ho3 1 0.266 0.502 0.191 1.0
Al Al4 1 0.684 0.834 0.945 1.0
Al Al5 1 0.316 0.166 0.055 1.0
Al Al6 1 0.146 0.833 0.562 1.0
Al Al7 1 0.854 0.167 0.438 1.0
Al Al8 1 0.480 0.167 0.560 1.0
Al Al9 1 0.520 0.833 0.440 1.0
Al Al10 1 0.217 0.165 0.329 1.0
Al Al11 1 0.783 0.835 0.671 1.0
Al Al12 1 0.437 0.507 0.671 1.0
Al Al13 1 0.563 0.493 0.329 1.0
Al Al14 1 0.109 0.159 0.670 1.0
Al Al15 1 0.891 0.841 0.330 1.0
Al Al16 1 0.352 0.500 0.945 1.0
Al Al17 1 0.648 0.500 0.055 1.0
Al Al18 1 0.015 0.167 0.955 1.0
Al Al19 1 0.985 0.833 0.045 1.0
Al Al20 1 0.187 0.500 0.440 1.0
Al Al21 1 0.813 0.500 0.560 1.0
Al Al22 1 0.734 0.164 0.184 1.0
Al Al23 1 0.266 0.836 0.816 1.0
Al Al24 1 0.062 0.631 0.815 1.0
Al Al25 1 0.938 0.369 0.185 1.0
Al Al26 1 0.855 0.042 0.816 1.0
Al Al27 1 0.145 0.958 0.184 1.0
Pd Pd28 1 0.120 0.492 0.638 1.0
Pd Pd29 1 0.880 0.508 0.362 1.0
Pd Pd30 1 0.656 0.172 1.000 1.0
Pd Pd31 1 0.344 0.828 0.000 1.0
Pd Pd32 1 0.538 0.167 0.362 1.0
Pd Pd33 1 0.462 0.833 0.638 1.0
Pd Pd34 1 0.779 0.175 0.638 1.0
Pd Pd35 1 0.221 0.825 0.362 1.0
Pd Pd36 1 0.000 0.500 0.000 1.0
[/CIF]
| false |
Na5Fe2P2(CO7)2 | 2.822612 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.289
_cell_length_b 6.630
_cell_length_c 18.017
_cell_angle_alpha 88.160
_cell_angle_beta 89.018
_cell_angle_gamma 89.781
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5Fe2P2(CO7)2
_chemical_formula_sum 'Na10 Fe4 P4 C4 O28'
_cell_volume 631.361
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.775 0.234 0.046 1.0
Na Na1 1 0.767 0.227 0.545 1.0
Na Na2 1 0.245 0.485 0.134 1.0
Na Na3 1 0.247 0.513 0.628 1.0
Na Na4 1 0.752 0.486 0.373 1.0
Na Na5 1 0.746 0.506 0.867 1.0
Na Na6 1 0.751 0.997 0.370 1.0
Na Na7 1 0.747 0.979 0.864 1.0
Na Na8 1 0.246 0.764 0.463 1.0
Na Na9 1 0.242 0.757 0.964 1.0
Fe Fe10 1 0.778 0.764 0.671 1.0
Fe Fe11 1 0.216 0.244 0.824 1.0
Fe Fe12 1 0.783 0.767 0.174 1.0
Fe Fe13 1 0.225 0.245 0.325 1.0
P P14 1 0.706 0.257 0.209 1.0
P P15 1 0.716 0.258 0.712 1.0
P P16 1 0.280 0.745 0.288 1.0
P P17 1 0.284 0.744 0.792 1.0
C C18 1 0.728 0.747 0.033 1.0
C C19 1 0.727 0.744 0.527 1.0
C C20 1 0.277 0.253 0.469 1.0
C C21 1 0.279 0.255 0.964 1.0
O O22 1 0.316 0.292 0.031 1.0
O O23 1 0.304 0.288 0.538 1.0
O O24 1 0.950 0.757 0.063 1.0
O O25 1 0.948 0.751 0.558 1.0
O O26 1 0.534 0.751 0.078 1.0
O O27 1 0.527 0.747 0.569 1.0
O O28 1 0.773 0.066 0.162 1.0
O O29 1 0.762 0.071 0.666 1.0
O O30 1 0.790 0.443 0.158 1.0
O O31 1 0.781 0.445 0.663 1.0
O O32 1 0.120 0.740 0.217 1.0
O O33 1 0.144 0.739 0.720 1.0
O O34 1 0.419 0.269 0.223 1.0
O O35 1 0.431 0.271 0.738 1.0
O O36 1 0.568 0.748 0.265 1.0
O O37 1 0.576 0.747 0.782 1.0
O O38 1 0.848 0.251 0.283 1.0
O O39 1 0.870 0.251 0.786 1.0
O O40 1 0.230 0.558 0.340 1.0
O O41 1 0.212 0.557 0.846 1.0
O O42 1 0.219 0.930 0.335 1.0
O O43 1 0.205 0.933 0.840 1.0
O O44 1 0.476 0.232 0.425 1.0
O O45 1 0.467 0.235 0.916 1.0
O O46 1 0.053 0.236 0.440 1.0
O O47 1 0.051 0.236 0.937 1.0
O O48 1 0.708 0.738 0.455 1.0
O O49 1 0.703 0.739 0.962 1.0
[/CIF]
| false |
MgV4O5F7 | 3.487116 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.156
_cell_length_b 5.566
_cell_length_c 8.973
_cell_angle_alpha 71.184
_cell_angle_beta 89.977
_cell_angle_gamma 61.279
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV4O5F7
_chemical_formula_sum 'Mg1 V4 O5 F7'
_cell_volume 210.028
_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 0.453 0.095 0.152 1.0
V V1 1 0.736 0.464 0.267 1.0
V V2 1 0.476 0.018 0.509 1.0
V V3 1 0.282 0.507 0.753 1.0
V V4 1 0.017 0.999 0.990 1.0
O O5 1 0.426 0.771 0.090 1.0
O O6 1 0.424 0.767 0.666 1.0
O O7 1 0.551 0.231 0.316 1.0
O O8 1 0.555 0.258 0.928 1.0
O O9 1 0.053 0.260 0.416 1.0
F F10 1 0.929 0.763 0.581 1.0
F F11 1 0.897 0.781 0.176 1.0
F F12 1 0.999 0.265 0.118 1.0
F F13 1 0.505 0.770 0.372 1.0
F F14 1 0.477 0.276 0.617 1.0
F F15 1 0.029 0.744 0.872 1.0
F F16 1 0.070 0.267 0.808 1.0
[/CIF]
| false |
Na4Zn3S5 | 3.044021 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.931
_cell_length_b 13.189
_cell_length_c 18.875
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Zn3S5
_chemical_formula_sum 'Na16 Zn12 S20'
_cell_volume 978.666
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.250 0.998 0.765 1.0
Na Na1 1 0.250 0.498 0.735 1.0
Na Na2 1 0.750 0.002 0.235 1.0
Na Na3 1 0.750 0.502 0.265 1.0
Na Na4 1 0.250 0.007 0.417 1.0
Na Na5 1 0.250 0.507 0.083 1.0
Na Na6 1 0.750 0.993 0.583 1.0
Na Na7 1 0.750 0.493 0.917 1.0
Na Na8 1 0.250 0.109 0.951 1.0
Na Na9 1 0.250 0.609 0.549 1.0
Na Na10 1 0.750 0.891 0.049 1.0
Na Na11 1 0.750 0.391 0.451 1.0
Na Na12 1 0.250 0.273 0.834 1.0
Na Na13 1 0.250 0.773 0.666 1.0
Na Na14 1 0.750 0.727 0.166 1.0
Na Na15 1 0.750 0.227 0.334 1.0
Zn Zn16 1 0.250 0.209 0.541 1.0
Zn Zn17 1 0.250 0.709 0.959 1.0
Zn Zn18 1 0.750 0.791 0.459 1.0
Zn Zn19 1 0.750 0.291 0.041 1.0
Zn Zn20 1 0.250 0.319 0.217 1.0
Zn Zn21 1 0.250 0.819 0.283 1.0
Zn Zn22 1 0.750 0.681 0.783 1.0
Zn Zn23 1 0.750 0.181 0.717 1.0
Zn Zn24 1 0.250 0.576 0.369 1.0
Zn Zn25 1 0.250 0.076 0.131 1.0
Zn Zn26 1 0.750 0.424 0.631 1.0
Zn Zn27 1 0.750 0.924 0.869 1.0
S S28 1 0.250 0.125 0.653 1.0
S S29 1 0.250 0.625 0.847 1.0
S S30 1 0.750 0.875 0.347 1.0
S S31 1 0.750 0.375 0.153 1.0
S S32 1 0.250 0.148 0.245 1.0
S S33 1 0.250 0.648 0.255 1.0
S S34 1 0.750 0.852 0.755 1.0
S S35 1 0.750 0.352 0.745 1.0
S S36 1 0.250 0.343 0.977 1.0
S S37 1 0.250 0.843 0.523 1.0
S S38 1 0.750 0.657 0.023 1.0
S S39 1 0.750 0.157 0.477 1.0
S S40 1 0.250 0.393 0.338 1.0
S S41 1 0.250 0.893 0.162 1.0
S S42 1 0.750 0.607 0.662 1.0
S S43 1 0.750 0.107 0.838 1.0
S S44 1 0.250 0.388 0.563 1.0
S S45 1 0.250 0.888 0.937 1.0
S S46 1 0.750 0.612 0.437 1.0
S S47 1 0.750 0.112 0.063 1.0
[/CIF]
| false |
CuS2 | 4.393519 | Pa-3 | 205 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.779
_cell_length_b 5.779
_cell_length_c 5.779
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuS2
_chemical_formula_sum 'Cu4 S8'
_cell_volume 193.022
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.000 0.500 0.500 1.0
Cu Cu1 1 0.000 0.000 0.000 1.0
Cu Cu2 1 0.500 0.500 0.000 1.0
Cu Cu3 1 0.500 0.000 0.500 1.0
S S4 1 0.101 0.601 0.899 1.0
S S5 1 0.899 0.399 0.101 1.0
S S6 1 0.399 0.101 0.899 1.0
S S7 1 0.899 0.101 0.601 1.0
S S8 1 0.601 0.601 0.601 1.0
S S9 1 0.399 0.399 0.399 1.0
S S10 1 0.101 0.899 0.399 1.0
S S11 1 0.601 0.899 0.101 1.0
[/CIF]
| false |
Ba(Cu2As)4 | 7.327737 | I4/m | 87 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.933
_cell_length_b 7.638
_cell_length_c 7.638
_cell_angle_alpha 86.199
_cell_angle_beta 75.079
_cell_angle_gamma 75.079
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Cu2As)4
_chemical_formula_sum 'Ba1 Cu8 As4'
_cell_volume 214.233
_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 0.000 1.0
Cu Cu1 1 0.625 0.392 0.357 1.0
Cu Cu2 1 0.214 0.457 0.115 1.0
Cu Cu3 1 0.329 0.885 0.457 1.0
Cu Cu4 1 0.671 0.115 0.543 1.0
Cu Cu5 1 0.786 0.543 0.885 1.0
Cu Cu6 1 0.375 0.608 0.643 1.0
Cu Cu7 1 0.017 0.357 0.608 1.0
Cu Cu8 1 0.983 0.643 0.392 1.0
As As9 1 0.428 0.331 0.814 1.0
As As10 1 0.242 0.186 0.331 1.0
As As11 1 0.758 0.814 0.669 1.0
As As12 1 0.572 0.669 0.186 1.0
[/CIF]
| false |
Ba2Bi2F11 | 5.414585 | P3_2 | 145 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.887
_cell_length_b 7.887
_cell_length_c 15.397
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Bi2F11
_chemical_formula_sum 'Ba6 Bi6 F33'
_cell_volume 829.503
_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
Ba Ba0 1 0.853 0.823 0.651 1.0
Ba Ba1 1 0.468 0.077 0.816 1.0
Ba Ba2 1 0.971 0.147 0.985 1.0
Ba Ba3 1 0.923 0.391 0.482 1.0
Ba Ba4 1 0.609 0.532 0.149 1.0
Ba Ba5 1 0.177 0.029 0.318 1.0
Bi Bi6 1 0.862 0.637 0.896 1.0
Bi Bi7 1 0.181 0.469 0.729 1.0
Bi Bi8 1 0.531 0.711 0.396 1.0
Bi Bi9 1 0.776 0.138 0.229 1.0
Bi Bi10 1 0.289 0.819 0.062 1.0
Bi Bi11 1 0.363 0.224 0.562 1.0
F F12 1 0.983 0.739 0.043 1.0
F F13 1 0.775 0.338 0.938 1.0
F F14 1 0.756 0.017 0.377 1.0
F F15 1 0.512 0.144 0.467 1.0
F F16 1 0.896 0.938 0.187 1.0
F F17 1 0.276 0.264 0.193 1.0
F F18 1 0.856 0.369 0.133 1.0
F F19 1 0.736 0.012 0.859 1.0
F F20 1 0.042 0.104 0.521 1.0
F F21 1 0.609 0.974 0.087 1.0
F F22 1 0.631 0.488 0.800 1.0
F F23 1 0.261 0.244 0.710 1.0
F F24 1 0.659 0.670 0.979 1.0
F F25 1 0.339 0.101 0.014 1.0
F F26 1 0.010 0.341 0.312 1.0
F F27 1 0.662 0.437 0.605 1.0
F F28 1 0.242 0.755 0.922 1.0
F F29 1 0.365 0.391 0.420 1.0
F F30 1 0.263 0.724 0.403 1.0
F F31 1 0.330 0.990 0.646 1.0
F F32 1 0.461 0.737 0.736 1.0
F F33 1 0.899 0.238 0.680 1.0
F F34 1 0.762 0.661 0.347 1.0
F F35 1 0.512 0.758 0.255 1.0
F F36 1 0.026 0.635 0.753 1.0
F F37 1 0.062 0.958 0.854 1.0
F F38 1 0.563 0.225 0.271 1.0
F F39 1 0.176 0.390 0.862 1.0
F F40 1 0.214 0.824 0.196 1.0
F F41 1 0.276 0.539 0.070 1.0
F F42 1 0.988 0.724 0.526 1.0
F F43 1 0.245 0.488 0.589 1.0
F F44 1 0.610 0.786 0.529 1.0
[/CIF]
| false |
LiFe6Ge5 | 7.488327 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.998
_cell_length_b 4.998
_cell_length_c 14.725
_cell_angle_alpha 80.235
_cell_angle_beta 80.235
_cell_angle_gamma 60.111
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe6Ge5
_chemical_formula_sum 'Li2 Fe12 Ge10'
_cell_volume 312.762
_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 0.091 0.091 0.737 1.0
Li Li1 1 0.909 0.909 0.263 1.0
Fe Fe2 1 0.046 0.546 0.862 1.0
Fe Fe3 1 0.546 0.046 0.862 1.0
Fe Fe4 1 0.954 0.454 0.138 1.0
Fe Fe5 1 0.454 0.954 0.138 1.0
Fe Fe6 1 0.144 0.634 0.583 1.0
Fe Fe7 1 0.634 0.144 0.583 1.0
Fe Fe8 1 0.856 0.366 0.417 1.0
Fe Fe9 1 0.366 0.856 0.417 1.0
Fe Fe10 1 0.365 0.365 0.418 1.0
Fe Fe11 1 0.635 0.635 0.582 1.0
Fe Fe12 1 0.453 0.453 0.138 1.0
Fe Fe13 1 0.547 0.547 0.862 1.0
Ge Ge14 1 0.334 0.334 1.000 1.0
Ge Ge15 1 0.666 0.666 0.000 1.0
Ge Ge16 1 0.029 0.029 0.912 1.0
Ge Ge17 1 0.971 0.971 0.088 1.0
Ge Ge18 1 0.426 0.426 0.724 1.0
Ge Ge19 1 0.574 0.574 0.276 1.0
Ge Ge20 1 0.146 0.146 0.557 1.0
Ge Ge21 1 0.854 0.854 0.443 1.0
Ge Ge22 1 0.241 0.241 0.277 1.0
Ge Ge23 1 0.759 0.759 0.723 1.0
[/CIF]
| false |
TiCrAs2 | 6.087377 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.640
_cell_length_b 3.640
_cell_length_c 5.936
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrAs2
_chemical_formula_sum 'Ti1 Cr1 As2'
_cell_volume 68.116
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.000 0.000 0.000 1.0
Cr Cr1 1 0.000 0.000 0.500 1.0
As As2 1 0.667 0.333 0.264 1.0
As As3 1 0.333 0.667 0.736 1.0
[/CIF]
| false |
Ta36B4C35 | 13.293299 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.165
_cell_length_b 3.165
_cell_length_c 100.462
_cell_angle_alpha 89.988
_cell_angle_beta 89.988
_cell_angle_gamma 60.001
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta36B4C35
_chemical_formula_sum 'Ta36 B4 C35'
_cell_volume 871.628
_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 0.999 0.999 0.924 1.0
Ta Ta1 1 0.333 0.333 0.873 1.0
Ta Ta2 1 0.667 0.667 0.899 1.0
Ta Ta3 1 0.000 0.000 0.848 1.0
Ta Ta4 1 0.667 0.667 0.821 1.0
Ta Ta5 1 0.334 0.334 0.796 1.0
Ta Ta6 1 0.667 0.667 0.744 1.0
Ta Ta7 1 0.000 0.000 0.770 1.0
Ta Ta8 1 0.334 0.334 0.718 1.0
Ta Ta9 1 0.000 0.000 0.692 1.0
Ta Ta10 1 0.667 0.667 0.667 1.0
Ta Ta11 1 1.000 1.000 0.615 1.0
Ta Ta12 1 0.333 0.333 0.641 1.0
Ta Ta13 1 0.333 0.333 0.564 1.0
Ta Ta14 1 0.667 0.667 0.590 1.0
Ta Ta15 1 0.000 0.000 0.538 1.0
Ta Ta16 1 0.333 0.333 0.487 1.0
Ta Ta17 1 0.667 0.667 0.513 1.0
Ta Ta18 1 0.667 0.667 0.436 1.0
Ta Ta19 1 0.000 0.000 0.462 1.0
Ta Ta20 1 0.334 0.334 0.410 1.0
Ta Ta21 1 0.667 0.667 0.359 1.0
Ta Ta22 1 0.000 0.000 0.385 1.0
Ta Ta23 1 0.000 0.000 0.308 1.0
Ta Ta24 1 0.334 0.334 0.334 1.0
Ta Ta25 1 0.333 0.333 0.256 1.0
Ta Ta26 1 0.667 0.667 0.282 1.0
Ta Ta27 1 1.000 1.000 0.230 1.0
Ta Ta28 1 0.666 0.666 0.205 1.0
Ta Ta29 1 0.334 0.334 0.179 1.0
Ta Ta30 1 0.667 0.667 0.127 1.0
Ta Ta31 1 1.000 1.000 0.153 1.0
Ta Ta32 1 0.333 0.333 0.102 1.0
Ta Ta33 1 0.003 0.003 0.075 1.0
Ta Ta34 1 0.337 0.337 0.023 1.0
Ta Ta35 1 0.669 0.669 0.049 1.0
B B36 1 0.001 0.001 0.946 1.0
B B37 1 0.000 0.000 0.269 1.0
B B38 1 0.005 0.005 0.036 1.0
B B39 1 0.658 0.658 0.003 1.0
C C40 1 0.320 0.320 0.003 1.0
C C41 1 0.667 0.667 0.945 1.0
C C42 1 0.333 0.333 0.912 1.0
C C43 1 0.000 0.000 0.886 1.0
C C44 1 0.667 0.667 0.861 1.0
C C45 1 0.334 0.334 0.835 1.0
C C46 1 0.000 0.000 0.808 1.0
C C47 1 0.667 0.667 0.783 1.0
C C48 1 0.334 0.334 0.757 1.0
C C49 1 0.000 0.000 0.731 1.0
C C50 1 0.667 0.667 0.705 1.0
C C51 1 0.334 0.334 0.679 1.0
C C52 1 1.000 1.000 0.654 1.0
C C53 1 0.667 0.667 0.628 1.0
C C54 1 0.333 0.333 0.603 1.0
C C55 1 0.000 0.000 0.577 1.0
C C56 1 0.667 0.667 0.551 1.0
C C57 1 0.333 0.333 0.526 1.0
C C58 1 0.000 0.000 0.500 1.0
C C59 1 0.667 0.667 0.474 1.0
C C60 1 0.333 0.333 0.449 1.0
C C61 1 0.000 0.000 0.423 1.0
C C62 1 0.667 0.667 0.398 1.0
C C63 1 0.334 0.334 0.372 1.0
C C64 1 0.000 0.000 0.347 1.0
C C65 1 0.667 0.667 0.321 1.0
C C66 1 0.333 0.333 0.296 1.0
C C67 1 0.667 0.667 0.243 1.0
C C68 1 0.333 0.333 0.217 1.0
C C69 1 1.000 1.000 0.192 1.0
C C70 1 0.667 0.667 0.166 1.0
C C71 1 0.334 0.334 0.140 1.0
C C72 1 0.000 0.000 0.114 1.0
C C73 1 0.668 0.668 0.088 1.0
C C74 1 0.336 0.336 0.063 1.0
[/CIF]
| true |
K3Nb2S11 | 2.404871 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.564
_cell_length_b 18.564
_cell_length_c 12.583
_cell_angle_alpha 79.661
_cell_angle_beta 79.661
_cell_angle_gamma 25.149
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Nb2S11
_chemical_formula_sum 'K12 Nb8 S44'
_cell_volume 1811.356
_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 0.845 0.391 0.672 1.0
K K1 1 0.155 0.609 0.328 1.0
K K2 1 0.609 0.155 0.828 1.0
K K3 1 0.557 0.861 0.744 1.0
K K4 1 0.139 0.443 0.756 1.0
K K5 1 0.786 0.150 0.093 1.0
K K6 1 0.443 0.139 0.256 1.0
K K7 1 0.214 0.850 0.907 1.0
K K8 1 0.861 0.557 0.244 1.0
K K9 1 0.150 0.786 0.593 1.0
K K10 1 0.850 0.214 0.407 1.0
K K11 1 0.391 0.845 0.172 1.0
Nb Nb12 1 0.119 0.717 0.927 1.0
Nb Nb13 1 0.039 0.606 0.082 1.0
Nb Nb14 1 0.283 0.881 0.573 1.0
Nb Nb15 1 0.717 0.119 0.427 1.0
Nb Nb16 1 0.606 0.039 0.582 1.0
Nb Nb17 1 0.961 0.394 0.918 1.0
Nb Nb18 1 0.881 0.283 0.073 1.0
Nb Nb19 1 0.394 0.961 0.418 1.0
S S20 1 0.252 0.076 0.947 1.0
S S21 1 0.257 0.642 0.072 1.0
S S22 1 0.580 0.686 0.448 1.0
S S23 1 0.966 0.944 0.354 1.0
S S24 1 0.748 0.924 0.053 1.0
S S25 1 0.095 0.375 0.995 1.0
S S26 1 0.686 0.580 0.948 1.0
S S27 1 0.697 0.670 0.999 1.0
S S28 1 0.602 0.476 0.071 1.0
S S29 1 0.073 0.166 0.907 1.0
S S30 1 0.924 0.748 0.553 1.0
S S31 1 0.001 0.278 0.143 1.0
S S32 1 0.783 0.428 0.226 1.0
S S33 1 0.442 0.963 0.241 1.0
S S34 1 0.398 0.524 0.929 1.0
S S35 1 0.278 0.001 0.643 1.0
S S36 1 0.166 0.073 0.407 1.0
S S37 1 0.642 0.257 0.572 1.0
S S38 1 0.217 0.572 0.774 1.0
S S39 1 0.572 0.217 0.274 1.0
S S40 1 0.420 0.314 0.552 1.0
S S41 1 0.076 0.252 0.447 1.0
S S42 1 0.834 0.927 0.593 1.0
S S43 1 0.905 0.625 0.005 1.0
S S44 1 0.722 0.999 0.357 1.0
S S45 1 0.056 0.034 0.146 1.0
S S46 1 0.743 0.358 0.928 1.0
S S47 1 0.428 0.783 0.726 1.0
S S48 1 0.476 0.602 0.571 1.0
S S49 1 0.358 0.743 0.428 1.0
S S50 1 0.944 0.966 0.854 1.0
S S51 1 0.375 0.095 0.495 1.0
S S52 1 0.314 0.420 0.052 1.0
S S53 1 0.303 0.330 0.001 1.0
S S54 1 0.999 0.722 0.857 1.0
S S55 1 0.670 0.697 0.499 1.0
S S56 1 0.034 0.056 0.646 1.0
S S57 1 0.558 0.037 0.759 1.0
S S58 1 0.625 0.905 0.505 1.0
S S59 1 0.524 0.398 0.429 1.0
S S60 1 0.927 0.834 0.093 1.0
S S61 1 0.330 0.303 0.501 1.0
S S62 1 0.963 0.442 0.741 1.0
S S63 1 0.037 0.558 0.259 1.0
[/CIF]
| true |
Mn(PbN)4 | 8.812465 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.337
_cell_length_b 6.443
_cell_length_c 9.334
_cell_angle_alpha 82.620
_cell_angle_beta 83.992
_cell_angle_gamma 69.878
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(PbN)4
_chemical_formula_sum 'Mn2 Pb8 N8'
_cell_volume 354.161
_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 0.731 0.914 0.790 1.0
Mn Mn1 1 0.269 0.086 0.210 1.0
Pb Pb2 1 0.807 0.628 0.177 1.0
Pb Pb3 1 0.193 0.372 0.823 1.0
Pb Pb4 1 0.725 0.231 0.014 1.0
Pb Pb5 1 0.275 0.769 0.986 1.0
Pb Pb6 1 0.719 0.472 0.625 1.0
Pb Pb7 1 0.281 0.528 0.375 1.0
Pb Pb8 1 0.241 0.991 0.592 1.0
Pb Pb9 1 0.759 0.009 0.408 1.0
N N10 1 0.937 0.850 0.655 1.0
N N11 1 0.063 0.150 0.345 1.0
N N12 1 0.843 0.862 0.963 1.0
N N13 1 0.157 0.138 0.037 1.0
N N14 1 0.550 0.767 0.780 1.0
N N15 1 0.450 0.233 0.220 1.0
N N16 1 0.417 0.797 0.228 1.0
N N17 1 0.583 0.203 0.772 1.0
[/CIF]
| false |
ErPaOs2 | 16.254513 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.828
_cell_length_b 4.828
_cell_length_c 4.828
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPaOs2
_chemical_formula_sum 'Er1 Pa1 Os2'
_cell_volume 79.557
_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
Er Er0 1 0.500 0.500 0.500 1.0
Pa Pa1 1 0.000 0.000 0.000 1.0
Os Os2 1 0.250 0.250 0.250 1.0
Os Os3 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
HfNp3 | 16.961692 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.509
_cell_length_b 5.509
_cell_length_c 5.509
_cell_angle_alpha 133.279
_cell_angle_beta 133.279
_cell_angle_gamma 68.217
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNp3
_chemical_formula_sum 'Hf1 Np3'
_cell_volume 87.081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.000 0.000 0.000 1.0
Np Np1 1 0.750 0.250 0.500 1.0
Np Np2 1 0.250 0.750 0.500 1.0
Np Np3 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
ScCu2Ag | 0.552328 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.693
_cell_length_b 10.693
_cell_length_c 10.693
_cell_angle_alpha 124.486
_cell_angle_beta 118.440
_cell_angle_gamma 87.568
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu2Ag
_chemical_formula_sum 'Sc1 Cu2 Ag1'
_cell_volume 841.549
_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
Sc Sc0 1 0.000 0.000 0.000 1.0
Cu Cu1 1 0.000 0.249 0.249 1.0
Cu Cu2 1 0.000 0.751 0.751 1.0
Ag Ag3 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
H9CSO7F3 | 1.674602 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.789
_cell_length_b 7.711
_cell_length_c 13.007
_cell_angle_alpha 88.264
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H9CSO7F3
_chemical_formula_sum 'H36 C4 S4 O28 F12'
_cell_volume 881.091
_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
H H0 1 0.866 0.858 0.951 1.0
H H1 1 0.366 0.142 0.549 1.0
H H2 1 0.134 0.142 0.049 1.0
H H3 1 0.634 0.858 0.451 1.0
H H4 1 0.866 0.053 0.883 1.0
H H5 1 0.366 0.947 0.617 1.0
H H6 1 0.134 0.947 0.117 1.0
H H7 1 0.634 0.053 0.383 1.0
H H8 1 0.800 0.043 0.008 1.0
H H9 1 0.300 0.957 0.492 1.0
H H10 1 0.200 0.957 0.992 1.0
H H11 1 0.700 0.043 0.508 1.0
H H12 1 0.923 0.625 0.906 1.0
H H13 1 0.423 0.375 0.594 1.0
H H14 1 0.077 0.375 0.094 1.0
H H15 1 0.577 0.625 0.406 1.0
H H16 1 0.870 0.621 0.023 1.0
H H17 1 0.370 0.379 0.477 1.0
H H18 1 0.130 0.379 0.977 1.0
H H19 1 0.630 0.621 0.523 1.0
H H20 1 0.916 0.271 0.788 1.0
H H21 1 0.416 0.729 0.712 1.0
H H22 1 0.084 0.729 0.212 1.0
H H23 1 0.584 0.271 0.288 1.0
H H24 1 0.047 0.134 0.782 1.0
H H25 1 0.547 0.866 0.718 1.0
H H26 1 0.953 0.866 0.218 1.0
H H27 1 0.453 0.134 0.282 1.0
H H28 1 0.717 0.260 0.611 1.0
H H29 1 0.217 0.740 0.889 1.0
H H30 1 0.283 0.740 0.389 1.0
H H31 1 0.783 0.260 0.111 1.0
H H32 1 0.790 0.090 0.659 1.0
H H33 1 0.290 0.910 0.841 1.0
H H34 1 0.210 0.910 0.341 1.0
H H35 1 0.710 0.090 0.159 1.0
C C36 1 0.007 0.681 0.621 1.0
C C37 1 0.507 0.319 0.879 1.0
C C38 1 0.993 0.319 0.379 1.0
C C39 1 0.493 0.681 0.121 1.0
S S40 1 0.834 0.613 0.696 1.0
S S41 1 0.334 0.387 0.804 1.0
S S42 1 0.166 0.387 0.304 1.0
S S43 1 0.666 0.613 0.196 1.0
O O44 1 0.748 0.507 0.624 1.0
O O45 1 0.248 0.493 0.876 1.0
O O46 1 0.252 0.493 0.376 1.0
O O47 1 0.752 0.507 0.124 1.0
O O48 1 0.897 0.513 0.784 1.0
O O49 1 0.397 0.487 0.716 1.0
O O50 1 0.103 0.487 0.216 1.0
O O51 1 0.603 0.513 0.284 1.0
O O52 1 0.763 0.777 0.721 1.0
O O53 1 0.263 0.223 0.779 1.0
O O54 1 0.237 0.223 0.279 1.0
O O55 1 0.737 0.777 0.221 1.0
O O56 1 0.812 0.980 0.940 1.0
O O57 1 0.312 0.020 0.560 1.0
O O58 1 0.188 0.020 0.060 1.0
O O59 1 0.688 0.980 0.440 1.0
O O60 1 0.932 0.687 0.971 1.0
O O61 1 0.432 0.313 0.529 1.0
O O62 1 0.068 0.313 0.029 1.0
O O63 1 0.568 0.687 0.471 1.0
O O64 1 0.935 0.145 0.787 1.0
O O65 1 0.435 0.855 0.713 1.0
O O66 1 0.065 0.855 0.213 1.0
O O67 1 0.565 0.145 0.287 1.0
O O68 1 0.713 0.132 0.610 1.0
O O69 1 0.213 0.868 0.890 1.0
O O70 1 0.287 0.868 0.390 1.0
O O71 1 0.787 0.132 0.110 1.0
F F72 1 0.089 0.541 0.594 1.0
F F73 1 0.589 0.459 0.906 1.0
F F74 1 0.911 0.459 0.406 1.0
F F75 1 0.411 0.541 0.094 1.0
F F76 1 0.097 0.783 0.679 1.0
F F77 1 0.597 0.217 0.821 1.0
F F78 1 0.903 0.217 0.321 1.0
F F79 1 0.403 0.783 0.179 1.0
F F80 1 0.966 0.773 0.535 1.0
F F81 1 0.466 0.227 0.965 1.0
F F82 1 0.034 0.227 0.465 1.0
F F83 1 0.534 0.773 0.035 1.0
[/CIF]
| true |
La5S8 | 4.718587 | I-4 | 82 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.576
_cell_length_b 7.576
_cell_length_c 7.576
_cell_angle_alpha 109.431
_cell_angle_beta 109.431
_cell_angle_gamma 109.551
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5S8
_chemical_formula_sum 'La5 S8'
_cell_volume 334.687
_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 0.631 0.015 0.880 1.0
La La1 1 0.500 0.500 0.000 1.0
La La2 1 0.135 0.751 0.120 1.0
La La3 1 0.249 0.369 0.384 1.0
La La4 1 0.985 0.865 0.616 1.0
S S5 1 0.882 0.483 0.238 1.0
S S6 1 0.872 0.958 0.231 1.0
S S7 1 0.359 0.128 0.085 1.0
S S8 1 0.727 0.641 0.769 1.0
S S9 1 0.517 0.755 0.399 1.0
S S10 1 0.245 0.644 0.762 1.0
S S11 1 0.356 0.118 0.601 1.0
S S12 1 0.042 0.273 0.915 1.0
[/CIF]
| false |
Pr6OsI10 | 5.285592 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.046
_cell_length_b 9.987
_cell_length_c 10.049
_cell_angle_alpha 107.537
_cell_angle_beta 97.119
_cell_angle_gamma 105.344
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr6OsI10
_chemical_formula_sum 'Pr6 Os1 I10'
_cell_volume 724.059
_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
Pr Pr0 1 0.532 0.218 0.417 1.0
Pr Pr1 1 0.468 0.782 0.583 1.0
Pr Pr2 1 0.137 0.365 0.325 1.0
Pr Pr3 1 0.863 0.635 0.675 1.0
Pr Pr4 1 0.616 0.542 0.259 1.0
Pr Pr5 1 0.384 0.458 0.741 1.0
Os Os6 1 0.500 0.500 0.500 1.0
I I7 1 0.146 0.040 0.223 1.0
I I8 1 0.854 0.960 0.777 1.0
I I9 1 0.236 0.411 0.039 1.0
I I10 1 0.764 0.589 0.961 1.0
I I11 1 0.705 0.236 0.146 1.0
I I12 1 0.295 0.764 0.854 1.0
I I13 1 0.047 0.685 0.408 1.0
I I14 1 0.953 0.315 0.592 1.0
I I15 1 0.410 0.129 0.680 1.0
I I16 1 0.590 0.871 0.320 1.0
[/CIF]
| false |
Li9Cr4(BO3)8 | 2.643817 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.039
_cell_length_b 8.944
_cell_length_c 9.460
_cell_angle_alpha 65.629
_cell_angle_beta 88.995
_cell_angle_gamma 89.377
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li9Cr4(BO3)8
_chemical_formula_sum 'Li9 Cr4 B8 O24'
_cell_volume 465.364
_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 0.251 0.146 0.086 1.0
Li Li1 1 0.219 0.128 0.574 1.0
Li Li2 1 0.429 0.302 0.673 1.0
Li Li3 1 0.762 0.383 0.486 1.0
Li Li4 1 0.255 0.604 0.011 1.0
Li Li5 1 0.774 0.379 0.997 1.0
Li Li6 1 0.548 0.706 0.341 1.0
Li Li7 1 0.792 0.868 0.427 1.0
Li Li8 1 0.919 0.725 0.837 1.0
Cr Cr9 1 0.533 0.230 0.282 1.0
Cr Cr10 1 0.967 0.230 0.780 1.0
Cr Cr11 1 0.046 0.761 0.224 1.0
Cr Cr12 1 0.466 0.762 0.721 1.0
B B13 1 0.716 0.052 0.080 1.0
B B14 1 0.784 0.053 0.577 1.0
B B15 1 0.337 0.451 0.313 1.0
B B16 1 0.841 0.544 0.190 1.0
B B17 1 0.154 0.456 0.803 1.0
B B18 1 0.674 0.547 0.688 1.0
B B19 1 0.223 0.941 0.425 1.0
B B20 1 0.277 0.946 0.918 1.0
O O21 1 0.599 0.176 0.098 1.0
O O22 1 0.288 0.090 0.308 1.0
O O23 1 0.728 0.085 0.422 1.0
O O24 1 0.902 0.173 0.599 1.0
O O25 1 0.242 0.101 0.798 1.0
O O26 1 0.769 0.401 0.190 1.0
O O27 1 0.779 0.086 0.926 1.0
O O28 1 0.334 0.415 0.185 1.0
O O29 1 0.431 0.322 0.442 1.0
O O30 1 0.964 0.663 0.071 1.0
O O31 1 0.714 0.396 0.685 1.0
O O32 1 0.819 0.586 0.317 1.0
O O33 1 0.156 0.421 0.672 1.0
O O34 1 0.283 0.602 0.308 1.0
O O35 1 0.061 0.321 0.930 1.0
O O36 1 0.592 0.681 0.560 1.0
O O37 1 0.686 0.573 0.822 1.0
O O38 1 0.203 0.931 0.067 1.0
O O39 1 0.214 0.597 0.811 1.0
O O40 1 0.763 0.902 0.198 1.0
O O41 1 0.104 0.832 0.388 1.0
O O42 1 0.265 0.919 0.574 1.0
O O43 1 0.734 0.904 0.687 1.0
O O44 1 0.372 0.820 0.898 1.0
[/CIF]
| false |
MgCr2(CoO3)4 | 4.09552 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.045
_cell_length_b 5.044
_cell_length_c 10.223
_cell_angle_alpha 89.980
_cell_angle_beta 89.866
_cell_angle_gamma 119.934
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCr2(CoO3)4
_chemical_formula_sum 'Mg1 Cr2 Co4 O12'
_cell_volume 225.441
_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 0.663 0.161 0.750 1.0
Cr Cr1 1 0.002 0.001 0.001 1.0
Cr Cr2 1 0.501 0.502 0.498 1.0
Co Co3 1 0.169 0.843 0.496 1.0
Co Co4 1 0.344 0.671 0.005 1.0
Co Co5 1 0.669 0.335 0.009 1.0
Co Co6 1 0.833 0.168 0.491 1.0
O O7 1 1.000 0.653 0.093 1.0
O O8 1 0.971 0.324 0.897 1.0
O O9 1 0.153 0.499 0.407 1.0
O O10 1 0.515 0.857 0.600 1.0
O O11 1 0.149 0.155 0.592 1.0
O O12 1 0.341 0.343 0.095 1.0
O O13 1 0.655 0.651 0.908 1.0
O O14 1 0.359 0.015 0.901 1.0
O O15 1 0.843 0.843 0.405 1.0
O O16 1 0.512 0.162 0.403 1.0
O O17 1 0.824 0.472 0.602 1.0
O O18 1 0.663 0.010 0.099 1.0
[/CIF]
| false |
Mg(FeS2)4 | 3.692895 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.122
_cell_length_b 7.122
_cell_length_c 7.122
_cell_angle_alpha 55.171
_cell_angle_beta 55.171
_cell_angle_gamma 55.171
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(FeS2)4
_chemical_formula_sum 'Mg1 Fe4 S8'
_cell_volume 226.720
_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 0.500 0.500 1.0
Fe Fe1 1 0.000 0.500 0.500 1.0
Fe Fe2 1 0.500 0.000 0.500 1.0
Fe Fe3 1 0.500 0.500 0.000 1.0
Fe Fe4 1 0.000 0.000 0.000 1.0
S S5 1 0.264 0.764 0.764 1.0
S S6 1 0.236 0.236 0.736 1.0
S S7 1 0.736 0.236 0.236 1.0
S S8 1 0.236 0.736 0.236 1.0
S S9 1 0.263 0.263 0.263 1.0
S S10 1 0.737 0.737 0.737 1.0
S S11 1 0.764 0.264 0.764 1.0
S S12 1 0.764 0.764 0.264 1.0
[/CIF]
| false |
K7Nb14(P3O20)3 | 3.62317 | Pmma | 51 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.490
_cell_length_b 10.708
_cell_length_c 37.105
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K7Nb14(P3O20)3
_chemical_formula_sum 'K14 Nb28 P18 O120'
_cell_volume 2578.555
_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 0.452 0.500 0.750 1.0
K K1 1 0.548 0.500 0.250 1.0
K K2 1 0.963 0.000 0.388 1.0
K K3 1 0.037 0.000 0.612 1.0
K K4 1 0.963 0.000 0.112 1.0
K K5 1 0.037 0.000 0.888 1.0
K K6 1 0.753 0.500 0.393 1.0
K K7 1 0.247 0.500 0.607 1.0
K K8 1 0.753 0.500 0.107 1.0
K K9 1 0.247 0.500 0.893 1.0
K K10 1 0.274 0.000 0.750 1.0
K K11 1 0.726 0.000 0.250 1.0
K K12 1 0.000 0.000 0.000 1.0
K K13 1 0.000 0.000 0.500 1.0
Nb Nb14 1 0.519 0.000 0.946 1.0
Nb Nb15 1 0.481 0.000 0.054 1.0
Nb Nb16 1 0.519 0.000 0.554 1.0
Nb Nb17 1 0.481 0.000 0.446 1.0
Nb Nb18 1 0.953 0.684 0.750 1.0
Nb Nb19 1 0.047 0.316 0.250 1.0
Nb Nb20 1 0.953 0.316 0.750 1.0
Nb Nb21 1 0.047 0.684 0.250 1.0
Nb Nb22 1 0.743 0.676 0.945 1.0
Nb Nb23 1 0.257 0.324 0.055 1.0
Nb Nb24 1 0.743 0.324 0.555 1.0
Nb Nb25 1 0.257 0.676 0.055 1.0
Nb Nb26 1 0.257 0.676 0.445 1.0
Nb Nb27 1 0.743 0.324 0.945 1.0
Nb Nb28 1 0.257 0.324 0.445 1.0
Nb Nb29 1 0.743 0.676 0.555 1.0
Nb Nb30 1 0.754 0.678 0.843 1.0
Nb Nb31 1 0.246 0.322 0.157 1.0
Nb Nb32 1 0.754 0.322 0.657 1.0
Nb Nb33 1 0.246 0.678 0.157 1.0
Nb Nb34 1 0.246 0.678 0.343 1.0
Nb Nb35 1 0.754 0.322 0.843 1.0
Nb Nb36 1 0.246 0.322 0.343 1.0
Nb Nb37 1 0.754 0.678 0.657 1.0
Nb Nb38 1 0.547 0.000 0.842 1.0
Nb Nb39 1 0.453 0.000 0.158 1.0
Nb Nb40 1 0.547 0.000 0.658 1.0
Nb Nb41 1 0.453 0.000 0.342 1.0
P P42 1 0.757 0.739 0.460 1.0
P P43 1 0.243 0.261 0.540 1.0
P P44 1 0.757 0.261 0.040 1.0
P P45 1 0.243 0.739 0.540 1.0
P P46 1 0.243 0.739 0.960 1.0
P P47 1 0.757 0.261 0.460 1.0
P P48 1 0.243 0.261 0.960 1.0
P P49 1 0.757 0.739 0.040 1.0
P P50 1 0.772 0.000 0.750 1.0
P P51 1 0.228 0.000 0.250 1.0
P P52 1 0.745 0.739 0.324 1.0
P P53 1 0.255 0.261 0.676 1.0
P P54 1 0.745 0.261 0.176 1.0
P P55 1 0.255 0.739 0.676 1.0
P P56 1 0.255 0.739 0.824 1.0
P P57 1 0.745 0.261 0.324 1.0
P P58 1 0.255 0.261 0.824 1.0
P P59 1 0.745 0.739 0.176 1.0
O O60 1 0.430 0.664 0.947 1.0
O O61 1 0.570 0.336 0.053 1.0
O O62 1 0.430 0.336 0.553 1.0
O O63 1 0.570 0.664 0.053 1.0
O O64 1 0.570 0.664 0.447 1.0
O O65 1 0.430 0.336 0.947 1.0
O O66 1 0.570 0.336 0.447 1.0
O O67 1 0.430 0.664 0.553 1.0
O O68 1 0.787 0.702 0.285 1.0
O O69 1 0.213 0.298 0.715 1.0
O O70 1 0.787 0.298 0.215 1.0
O O71 1 0.213 0.702 0.715 1.0
O O72 1 0.213 0.702 0.785 1.0
O O73 1 0.787 0.298 0.285 1.0
O O74 1 0.213 0.298 0.785 1.0
O O75 1 0.787 0.702 0.215 1.0
O O76 1 0.932 0.703 0.348 1.0
O O77 1 0.068 0.297 0.652 1.0
O O78 1 0.932 0.297 0.152 1.0
O O79 1 0.068 0.703 0.652 1.0
O O80 1 0.068 0.703 0.848 1.0
O O81 1 0.932 0.297 0.348 1.0
O O82 1 0.068 0.297 0.848 1.0
O O83 1 0.932 0.703 0.152 1.0
O O84 1 0.299 0.878 0.827 1.0
O O85 1 0.701 0.122 0.173 1.0
O O86 1 0.299 0.122 0.673 1.0
O O87 1 0.701 0.878 0.173 1.0
O O88 1 0.701 0.878 0.327 1.0
O O89 1 0.299 0.122 0.827 1.0
O O90 1 0.701 0.122 0.327 1.0
O O91 1 0.299 0.878 0.673 1.0
O O92 1 0.633 0.000 0.784 1.0
O O93 1 0.367 0.000 0.216 1.0
O O94 1 0.633 0.000 0.716 1.0
O O95 1 0.367 0.000 0.284 1.0
O O96 1 0.916 0.884 0.750 1.0
O O97 1 0.084 0.116 0.250 1.0
O O98 1 0.916 0.116 0.750 1.0
O O99 1 0.084 0.884 0.250 1.0
O O100 1 0.945 0.680 0.442 1.0
O O101 1 0.055 0.320 0.558 1.0
O O102 1 0.945 0.320 0.058 1.0
O O103 1 0.055 0.680 0.558 1.0
O O104 1 0.055 0.680 0.942 1.0
O O105 1 0.945 0.320 0.442 1.0
O O106 1 0.055 0.320 0.942 1.0
O O107 1 0.945 0.680 0.058 1.0
O O108 1 0.463 0.000 0.891 1.0
O O109 1 0.537 0.000 0.109 1.0
O O110 1 0.463 0.000 0.609 1.0
O O111 1 0.537 0.000 0.391 1.0
O O112 1 0.728 0.864 0.847 1.0
O O113 1 0.272 0.136 0.153 1.0
O O114 1 0.728 0.136 0.653 1.0
O O115 1 0.272 0.864 0.153 1.0
O O116 1 0.272 0.864 0.347 1.0
O O117 1 0.728 0.136 0.847 1.0
O O118 1 0.272 0.136 0.347 1.0
O O119 1 0.728 0.864 0.653 1.0
O O120 1 0.770 0.683 0.789 1.0
O O121 1 0.230 0.317 0.211 1.0
O O122 1 0.770 0.317 0.711 1.0
O O123 1 0.230 0.683 0.211 1.0
O O124 1 0.230 0.683 0.289 1.0
O O125 1 0.770 0.317 0.789 1.0
O O126 1 0.230 0.317 0.289 1.0
O O127 1 0.770 0.683 0.711 1.0
O O128 1 0.707 0.867 0.942 1.0
O O129 1 0.293 0.133 0.058 1.0
O O130 1 0.707 0.133 0.558 1.0
O O131 1 0.293 0.867 0.058 1.0
O O132 1 0.293 0.867 0.442 1.0
O O133 1 0.707 0.133 0.942 1.0
O O134 1 0.293 0.133 0.442 1.0
O O135 1 0.707 0.867 0.558 1.0
O O136 1 0.734 0.659 0.895 1.0
O O137 1 0.266 0.341 0.105 1.0
O O138 1 0.734 0.341 0.605 1.0
O O139 1 0.266 0.659 0.105 1.0
O O140 1 0.266 0.659 0.395 1.0
O O141 1 0.734 0.341 0.895 1.0
O O142 1 0.266 0.341 0.395 1.0
O O143 1 0.734 0.659 0.605 1.0
O O144 1 0.791 0.500 0.840 1.0
O O145 1 0.209 0.500 0.160 1.0
O O146 1 0.791 0.500 0.660 1.0
O O147 1 0.209 0.500 0.340 1.0
O O148 1 0.743 0.874 0.448 1.0
O O149 1 0.257 0.126 0.552 1.0
O O150 1 0.743 0.126 0.052 1.0
O O151 1 0.257 0.874 0.552 1.0
O O152 1 0.257 0.874 0.948 1.0
O O153 1 0.743 0.126 0.448 1.0
O O154 1 0.257 0.126 0.948 1.0
O O155 1 0.743 0.874 0.052 1.0
O O156 1 0.500 0.000 0.000 1.0
O O157 1 0.500 0.000 0.500 1.0
O O158 1 0.774 0.728 0.999 1.0
O O159 1 0.226 0.272 0.001 1.0
O O160 1 0.774 0.272 0.501 1.0
O O161 1 0.226 0.728 0.001 1.0
O O162 1 0.226 0.728 0.499 1.0
O O163 1 0.774 0.272 0.999 1.0
O O164 1 0.226 0.272 0.499 1.0
O O165 1 0.774 0.728 0.501 1.0
O O166 1 0.440 0.663 0.839 1.0
O O167 1 0.560 0.337 0.161 1.0
O O168 1 0.440 0.337 0.661 1.0
O O169 1 0.560 0.663 0.161 1.0
O O170 1 0.560 0.663 0.339 1.0
O O171 1 0.440 0.337 0.839 1.0
O O172 1 0.560 0.337 0.339 1.0
O O173 1 0.440 0.663 0.661 1.0
O O174 1 0.747 0.500 0.956 1.0
O O175 1 0.253 0.500 0.044 1.0
O O176 1 0.747 0.500 0.544 1.0
O O177 1 0.253 0.500 0.456 1.0
O O178 1 0.987 0.500 0.750 1.0
O O179 1 0.013 0.500 0.250 1.0
[/CIF]
| true |
MgTl2Pb16(Br9O4)2 | 6.426866 | P-4 | 81 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.629
_cell_length_b 12.615
_cell_length_c 12.615
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTl2Pb16(Br9O4)2
_chemical_formula_sum 'Mg1 Tl2 Pb16 Br18 O8'
_cell_volume 1373.142
_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 0.250 0.750 1.0
Tl Tl1 1 0.637 0.750 0.750 1.0
Tl Tl2 1 0.363 0.250 0.250 1.0
Pb Pb3 1 0.820 0.342 0.953 1.0
Pb Pb4 1 0.382 0.204 0.527 1.0
Pb Pb5 1 0.173 0.669 0.023 1.0
Pb Pb6 1 0.618 0.473 0.704 1.0
Pb Pb7 1 0.618 0.027 0.796 1.0
Pb Pb8 1 0.641 0.806 0.387 1.0
Pb Pb9 1 0.173 0.831 0.477 1.0
Pb Pb10 1 0.827 0.977 0.169 1.0
Pb Pb11 1 0.359 0.613 0.306 1.0
Pb Pb12 1 0.180 0.453 0.658 1.0
Pb Pb13 1 0.820 0.158 0.547 1.0
Pb Pb14 1 0.359 0.887 0.194 1.0
Pb Pb15 1 0.382 0.296 0.973 1.0
Pb Pb16 1 0.180 0.047 0.842 1.0
Pb Pb17 1 0.641 0.694 0.113 1.0
Pb Pb18 1 0.827 0.523 0.331 1.0
Br Br19 1 0.875 0.869 0.962 1.0
Br Br20 1 0.108 0.141 0.052 1.0
Br Br21 1 0.125 0.462 0.131 1.0
Br Br22 1 0.622 0.434 0.132 1.0
Br Br23 1 0.364 0.553 0.870 1.0
Br Br24 1 0.378 0.632 0.566 1.0
Br Br25 1 0.108 0.359 0.448 1.0
Br Br26 1 0.125 0.038 0.369 1.0
Br Br27 1 0.622 0.066 0.368 1.0
Br Br28 1 0.000 0.750 0.250 1.0
Br Br29 1 0.892 0.948 0.641 1.0
Br Br30 1 0.364 0.947 0.630 1.0
Br Br31 1 0.892 0.552 0.859 1.0
Br Br32 1 0.636 0.370 0.447 1.0
Br Br33 1 0.378 0.868 0.934 1.0
Br Br34 1 0.875 0.631 0.538 1.0
Br Br35 1 0.636 0.130 0.053 1.0
Br Br36 1 0.000 0.250 0.750 1.0
O O37 1 0.605 0.157 0.649 1.0
O O38 1 0.395 0.149 0.843 1.0
O O39 1 0.373 0.703 0.142 1.0
O O40 1 0.627 0.642 0.297 1.0
O O41 1 0.627 0.858 0.203 1.0
O O42 1 0.395 0.351 0.657 1.0
O O43 1 0.605 0.343 0.851 1.0
O O44 1 0.373 0.797 0.358 1.0
[/CIF]
| false |
Sr10P6BrO24F | 4.048986 | P3 | 143 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.994
_cell_length_b 9.994
_cell_length_c 7.326
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr10P6BrO24F
_chemical_formula_sum 'Sr10 P6 Br1 O24 F1'
_cell_volume 633.595
_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 0.667 0.333 0.499 1.0
Sr Sr1 1 0.333 0.667 0.999 1.0
Sr Sr2 1 0.333 0.667 0.494 1.0
Sr Sr3 1 0.667 0.333 0.004 1.0
Sr Sr4 1 0.734 0.725 0.744 1.0
Sr Sr5 1 0.275 0.009 0.744 1.0
Sr Sr6 1 0.991 0.266 0.744 1.0
Sr Sr7 1 0.239 0.244 0.251 1.0
Sr Sr8 1 0.756 0.995 0.251 1.0
Sr Sr9 1 0.005 0.761 0.251 1.0
P P10 1 0.033 0.633 0.751 1.0
P P11 1 0.367 0.400 0.751 1.0
P P12 1 0.600 0.967 0.751 1.0
P P13 1 0.969 0.373 0.250 1.0
P P14 1 0.627 0.596 0.250 1.0
P P15 1 0.404 0.031 0.250 1.0
Br Br16 1 0.000 0.000 0.911 1.0
O O17 1 0.079 0.743 0.584 1.0
O O18 1 0.257 0.336 0.584 1.0
O O19 1 0.664 0.921 0.584 1.0
O O20 1 0.917 0.268 0.078 1.0
O O21 1 0.732 0.648 0.078 1.0
O O22 1 0.352 0.083 0.078 1.0
O O23 1 0.917 0.265 0.420 1.0
O O24 1 0.735 0.652 0.420 1.0
O O25 1 0.348 0.083 0.420 1.0
O O26 1 0.088 0.730 0.929 1.0
O O27 1 0.270 0.359 0.929 1.0
O O28 1 0.641 0.912 0.929 1.0
O O29 1 0.124 0.544 0.739 1.0
O O30 1 0.456 0.581 0.739 1.0
O O31 1 0.419 0.876 0.739 1.0
O O32 1 0.881 0.466 0.254 1.0
O O33 1 0.534 0.415 0.254 1.0
O O34 1 0.585 0.119 0.254 1.0
O O35 1 0.855 0.517 0.752 1.0
O O36 1 0.483 0.338 0.752 1.0
O O37 1 0.662 0.145 0.752 1.0
O O38 1 0.147 0.483 0.251 1.0
O O39 1 0.517 0.665 0.251 1.0
O O40 1 0.335 0.853 0.251 1.0
F F41 1 0.000 0.000 0.338 1.0
[/CIF]
| false |
BaSrTbVO6 | 6.154201 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.873
_cell_length_b 5.873
_cell_length_c 5.873
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrTbVO6
_chemical_formula_sum 'Ba1 Sr1 Tb1 V1 O6'
_cell_volume 143.224
_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 0.750 0.750 0.750 1.0
Sr Sr1 1 0.250 0.250 0.250 1.0
Tb Tb2 1 0.000 0.000 0.000 1.0
V V3 1 0.500 0.500 0.500 1.0
O O4 1 0.730 0.270 0.270 1.0
O O5 1 0.270 0.730 0.730 1.0
O O6 1 0.730 0.270 0.730 1.0
O O7 1 0.270 0.730 0.270 1.0
O O8 1 0.730 0.730 0.270 1.0
O O9 1 0.270 0.270 0.730 1.0
[/CIF]
| false |
NaEuYWO6 | 6.238937 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.893
_cell_length_b 5.893
_cell_length_c 5.893
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuYWO6
_chemical_formula_sum 'Na1 Eu1 Y1 W1 O6'
_cell_volume 144.709
_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
Eu Eu1 1 0.250 0.250 0.250 1.0
Y Y2 1 0.500 0.500 0.500 1.0
W W3 1 0.000 0.000 0.000 1.0
O O4 1 0.766 0.234 0.234 1.0
O O5 1 0.234 0.766 0.766 1.0
O O6 1 0.766 0.234 0.766 1.0
O O7 1 0.234 0.766 0.234 1.0
O O8 1 0.766 0.766 0.234 1.0
O O9 1 0.234 0.234 0.766 1.0
[/CIF]
| false |
Ce2Fe17N3 | 7.732735 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.529
_cell_length_b 6.529
_cell_length_c 6.529
_cell_angle_alpha 83.314
_cell_angle_beta 83.314
_cell_angle_gamma 83.314
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Fe17N3
_chemical_formula_sum 'Ce2 Fe17 N3'
_cell_volume 273.069
_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 0.657 0.657 0.657 1.0
Ce Ce1 1 0.343 0.343 0.343 1.0
Fe Fe2 1 0.905 0.905 0.905 1.0
Fe Fe3 1 0.000 0.000 0.500 1.0
Fe Fe4 1 0.500 0.000 0.000 1.0
Fe Fe5 1 0.000 0.500 0.000 1.0
Fe Fe6 1 0.281 0.719 0.000 1.0
Fe Fe7 1 0.000 0.281 0.719 1.0
Fe Fe8 1 0.719 0.000 0.281 1.0
Fe Fe9 1 0.719 0.281 0.000 1.0
Fe Fe10 1 0.000 0.719 0.281 1.0
Fe Fe11 1 0.281 0.000 0.719 1.0
Fe Fe12 1 0.658 0.143 0.658 1.0
Fe Fe13 1 0.658 0.658 0.143 1.0
Fe Fe14 1 0.143 0.658 0.658 1.0
Fe Fe15 1 0.857 0.342 0.342 1.0
Fe Fe16 1 0.342 0.857 0.342 1.0
Fe Fe17 1 0.342 0.342 0.857 1.0
Fe Fe18 1 0.095 0.095 0.095 1.0
N N19 1 0.500 0.000 0.500 1.0
N N20 1 0.000 0.500 0.500 1.0
N N21 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
TaGaP2SO12 | 3.707589 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.610
_cell_length_b 8.650
_cell_length_c 8.941
_cell_angle_alpha 118.735
_cell_angle_beta 90.000
_cell_angle_gamma 119.847
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaGaP2SO12
_chemical_formula_sum 'Ta2 Ga2 P4 S2 O24'
_cell_volume 480.728
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.353 0.711 0.063 1.0
Ga Ga1 1 0.858 0.711 0.563 1.0
O O2 1 0.510 0.647 0.919 1.0
O O3 1 0.126 0.396 0.912 1.0
O O4 1 0.272 0.782 0.919 1.0
O O5 1 0.010 0.782 0.419 1.0
O O6 1 0.770 0.396 0.412 1.0
O O7 1 0.637 0.647 0.419 1.0
O O8 1 0.495 0.358 0.085 1.0
O O9 1 0.862 0.584 0.084 1.0
O O10 1 0.729 0.218 0.089 1.0
O O11 1 0.988 0.218 0.589 1.0
O O12 1 0.223 0.584 0.584 1.0
O O13 1 0.363 0.358 0.585 1.0
O O14 1 0.430 0.647 0.218 1.0
O O15 1 0.215 0.790 0.220 1.0
O O16 1 0.583 0.016 0.227 1.0
O O17 1 0.933 0.016 0.727 1.0
O O18 1 0.074 0.790 0.720 1.0
O O19 1 0.717 0.647 0.718 1.0
O O20 1 0.566 0.356 0.776 1.0
O O21 1 0.792 0.209 0.775 1.0
O O22 1 0.426 0.988 0.780 1.0
O O23 1 0.062 0.988 0.280 1.0
O O24 1 0.918 0.209 0.275 1.0
O O25 1 0.291 0.356 0.276 1.0
P P26 1 0.545 0.517 0.754 1.0
P P27 1 0.242 0.782 0.753 1.0
P P28 1 0.041 0.782 0.253 1.0
P P29 1 0.472 0.517 0.254 1.0
S S30 1 0.965 0.210 0.751 1.0
S S31 1 0.744 0.210 0.251 1.0
Ta Ta32 1 0.635 0.288 0.926 1.0
Ta Ta33 1 0.153 0.288 0.426 1.0
[/CIF]
| false |
BaSO3 | 4.220516 | P2_1/m | 11 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.573
_cell_length_b 4.717
_cell_length_c 6.798
_cell_angle_alpha 73.213
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSO3
_chemical_formula_sum 'Ba2 S2 O6'
_cell_volume 171.062
_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 0.250 0.655 0.726 1.0
Ba Ba1 1 0.750 0.345 0.274 1.0
S S2 1 0.250 0.927 0.176 1.0
S S3 1 0.750 0.073 0.824 1.0
O O4 1 0.750 0.731 0.871 1.0
O O5 1 0.469 0.823 0.319 1.0
O O6 1 0.031 0.823 0.319 1.0
O O7 1 0.969 0.177 0.681 1.0
O O8 1 0.531 0.177 0.681 1.0
O O9 1 0.250 0.269 0.129 1.0
[/CIF]
| false |
LiVF5 | 2.922082 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.443
_cell_length_b 7.244
_cell_length_c 7.445
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVF5
_chemical_formula_sum 'Li4 V4 F20'
_cell_volume 347.498
_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 0.792 0.250 0.121 1.0
Li Li1 1 0.292 0.750 0.379 1.0
Li Li2 1 0.708 0.250 0.621 1.0
Li Li3 1 0.208 0.750 0.879 1.0
V V4 1 0.738 0.750 0.119 1.0
V V5 1 0.238 0.250 0.381 1.0
V V6 1 0.762 0.750 0.619 1.0
V V7 1 0.262 0.250 0.881 1.0
F F8 1 0.014 0.750 0.070 1.0
F F9 1 0.728 0.002 0.121 1.0
F F10 1 0.728 0.498 0.121 1.0
F F11 1 0.310 0.250 0.133 1.0
F F12 1 0.460 0.750 0.165 1.0
F F13 1 0.960 0.250 0.335 1.0
F F14 1 0.810 0.750 0.367 1.0
F F15 1 0.228 0.502 0.379 1.0
F F16 1 0.228 0.998 0.379 1.0
F F17 1 0.514 0.250 0.430 1.0
F F18 1 0.486 0.750 0.570 1.0
F F19 1 0.772 0.002 0.621 1.0
F F20 1 0.772 0.498 0.621 1.0
F F21 1 0.190 0.250 0.633 1.0
F F22 1 0.040 0.750 0.665 1.0
F F23 1 0.540 0.250 0.835 1.0
F F24 1 0.690 0.750 0.867 1.0
F F25 1 0.272 0.502 0.879 1.0
F F26 1 0.272 0.998 0.879 1.0
F F27 1 0.986 0.250 0.930 1.0
[/CIF]
| false |
MgVO3 | 2.813137 | Cmc2_1 | 36 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.786
_cell_length_b 5.786
_cell_length_c 5.311
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 125.073
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgVO3
_chemical_formula_sum 'Mg2 V2 O6'
_cell_volume 145.498
_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 0.425 0.575 0.508 1.0
Mg Mg1 1 0.575 0.425 0.008 1.0
V V2 1 0.070 0.930 0.513 1.0
V V3 1 0.930 0.070 0.013 1.0
O O4 1 0.237 0.241 0.761 1.0
O O5 1 0.759 0.763 0.761 1.0
O O6 1 0.763 0.759 0.261 1.0
O O7 1 0.241 0.237 0.261 1.0
O O8 1 0.234 0.766 0.521 1.0
O O9 1 0.766 0.234 0.021 1.0
[/CIF]
| false |
K4Na4MoW7O20 | 6.104655 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.626
_cell_length_b 11.740
_cell_length_c 17.675
_cell_angle_alpha 110.208
_cell_angle_beta 109.180
_cell_angle_gamma 89.556
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4Na4MoW7O20
_chemical_formula_sum 'K16 Na16 Mo4 W28 O80'
_cell_volume 2122.956
_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 0.304 0.063 0.109 1.0
K K1 1 0.302 0.562 0.108 1.0
K K2 1 0.805 0.064 0.111 1.0
K K3 1 0.802 0.559 0.108 1.0
K K4 1 0.199 0.934 0.392 1.0
K K5 1 0.193 0.928 0.883 1.0
K K6 1 0.704 0.438 0.396 1.0
K K7 1 0.690 0.427 0.883 1.0
K K8 1 0.700 0.933 0.394 1.0
K K9 1 0.058 0.296 0.110 1.0
K K10 1 0.055 0.795 0.106 1.0
K K11 1 0.558 0.297 0.110 1.0
K K12 1 0.550 0.797 0.105 1.0
K K13 1 0.452 0.710 0.394 1.0
K K14 1 0.437 0.705 0.882 1.0
K K15 1 0.944 0.702 0.883 1.0
Na Na16 1 0.299 0.071 0.602 1.0
Na Na17 1 0.300 0.564 0.600 1.0
Na Na18 1 0.803 0.067 0.602 1.0
Na Na19 1 0.799 0.569 0.602 1.0
Na Na20 1 0.206 0.438 0.405 1.0
Na Na21 1 0.199 0.441 0.898 1.0
Na Na22 1 0.698 0.938 0.896 1.0
Na Na23 1 0.052 0.285 0.603 1.0
Na Na24 1 0.051 0.790 0.602 1.0
Na Na25 1 0.552 0.289 0.603 1.0
Na Na26 1 0.553 0.789 0.602 1.0
Na Na27 1 0.455 0.215 0.408 1.0
Na Na28 1 0.446 0.212 0.896 1.0
Na Na29 1 0.953 0.212 0.405 1.0
Na Na30 1 0.945 0.207 0.895 1.0
Na Na31 1 0.948 0.710 0.401 1.0
Mo Mo32 1 0.006 0.999 0.997 1.0
Mo Mo33 1 0.002 0.495 0.995 1.0
Mo Mo34 1 0.504 0.998 0.995 1.0
Mo Mo35 1 0.251 0.745 0.993 1.0
W W36 1 0.015 0.002 0.504 1.0
W W37 1 0.015 0.503 0.505 1.0
W W38 1 0.514 0.006 0.506 1.0
W W39 1 0.503 0.497 0.995 1.0
W W40 1 0.515 0.503 0.506 1.0
W W41 1 0.253 0.248 0.994 1.0
W W42 1 0.265 0.255 0.505 1.0
W W43 1 0.263 0.749 0.503 1.0
W W44 1 0.756 0.245 0.995 1.0
W W45 1 0.769 0.254 0.508 1.0
W W46 1 0.753 0.748 0.993 1.0
W W47 1 0.765 0.754 0.507 1.0
W W48 1 0.094 0.117 0.255 1.0
W W49 1 0.086 0.099 0.746 1.0
W W50 1 0.096 0.592 0.255 1.0
W W51 1 0.088 0.582 0.737 1.0
W W52 1 0.600 0.102 0.258 1.0
W W53 1 0.585 0.090 0.746 1.0
W W54 1 0.605 0.589 0.249 1.0
W W55 1 0.586 0.589 0.741 1.0
W W56 1 0.351 0.400 0.258 1.0
W W57 1 0.337 0.401 0.748 1.0
W W58 1 0.347 0.915 0.252 1.0
W W59 1 0.340 0.910 0.741 1.0
W W60 1 0.869 0.389 0.256 1.0
W W61 1 0.845 0.400 0.746 1.0
W W62 1 0.853 0.904 0.252 1.0
W W63 1 0.836 0.914 0.749 1.0
O O64 1 0.130 0.124 0.491 1.0
O O65 1 0.123 0.123 0.983 1.0
O O66 1 0.127 0.615 0.483 1.0
O O67 1 0.125 0.616 0.983 1.0
O O68 1 0.634 0.127 0.497 1.0
O O69 1 0.633 0.125 0.986 1.0
O O70 1 0.633 0.624 0.495 1.0
O O71 1 0.622 0.618 0.986 1.0
O O72 1 0.137 0.367 0.999 1.0
O O73 1 0.148 0.389 0.523 1.0
O O74 1 0.130 0.876 0.002 1.0
O O75 1 0.146 0.883 0.521 1.0
O O76 1 0.629 0.371 0.000 1.0
O O77 1 0.649 0.387 0.525 1.0
O O78 1 0.639 0.868 1.000 1.0
O O79 1 0.648 0.890 0.526 1.0
O O80 1 0.382 0.124 0.490 1.0
O O81 1 0.370 0.130 0.989 1.0
O O82 1 0.380 0.617 0.492 1.0
O O83 1 0.370 0.613 0.983 1.0
O O84 1 0.883 0.120 0.488 1.0
O O85 1 0.875 0.116 0.986 1.0
O O86 1 0.885 0.624 0.494 1.0
O O87 1 0.866 0.624 0.989 1.0
O O88 1 0.381 0.377 0.001 1.0
O O89 1 0.399 0.388 0.523 1.0
O O90 1 0.377 0.874 0.003 1.0
O O91 1 0.398 0.891 0.526 1.0
O O92 1 0.875 0.364 0.999 1.0
O O93 1 0.901 0.389 0.526 1.0
O O94 1 0.877 0.875 0.001 1.0
O O95 1 0.898 0.888 0.522 1.0
O O96 1 0.071 0.082 0.133 1.0
O O97 1 0.087 0.111 0.639 1.0
O O98 1 0.070 0.582 0.139 1.0
O O99 1 0.095 0.617 0.641 1.0
O O100 1 0.574 0.084 0.138 1.0
O O101 1 0.582 0.113 0.643 1.0
O O102 1 0.574 0.589 0.135 1.0
O O103 1 0.588 0.617 0.641 1.0
O O104 1 0.447 0.392 0.367 1.0
O O105 1 0.438 0.394 0.857 1.0
O O106 1 0.449 0.917 0.366 1.0
O O107 1 0.448 0.917 0.854 1.0
O O108 1 0.943 0.392 0.371 1.0
O O109 1 0.935 0.393 0.856 1.0
O O110 1 0.945 0.894 0.365 1.0
O O111 1 0.942 0.911 0.858 1.0
O O112 1 0.319 0.307 0.133 1.0
O O113 1 0.340 0.283 0.640 1.0
O O114 1 0.322 0.801 0.138 1.0
O O115 1 0.336 0.778 0.639 1.0
O O116 1 0.824 0.309 0.128 1.0
O O117 1 0.853 0.278 0.641 1.0
O O118 1 0.825 0.802 0.131 1.0
O O119 1 0.839 0.789 0.643 1.0
O O120 1 0.203 0.224 0.369 1.0
O O121 1 0.197 0.202 0.861 1.0
O O122 1 0.204 0.703 0.367 1.0
O O123 1 0.186 0.689 0.854 1.0
O O124 1 0.707 0.210 0.370 1.0
O O125 1 0.703 0.188 0.859 1.0
O O126 1 0.701 0.699 0.368 1.0
O O127 1 0.689 0.693 0.859 1.0
O O128 1 0.446 0.076 0.273 1.0
O O129 1 0.419 0.073 0.750 1.0
O O130 1 0.446 0.538 0.248 1.0
O O131 1 0.419 0.540 0.729 1.0
O O132 1 0.946 0.064 0.269 1.0
O O133 1 0.921 0.065 0.747 1.0
O O134 1 0.936 0.557 0.258 1.0
O O135 1 0.918 0.542 0.727 1.0
O O136 1 0.198 0.451 0.272 1.0
O O137 1 0.172 0.431 0.751 1.0
O O138 1 0.187 0.962 0.251 1.0
O O139 1 0.172 0.945 0.734 1.0
O O140 1 0.709 0.451 0.257 1.0
O O141 1 0.677 0.439 0.737 1.0
O O142 1 0.694 0.952 0.250 1.0
O O143 1 0.669 0.937 0.750 1.0
[/CIF]
| true |
Li3CoO3 | 3.007383 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.217
_cell_length_b 5.484
_cell_length_c 5.585
_cell_angle_alpha 117.962
_cell_angle_beta 90.012
_cell_angle_gamma 90.967
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CoO3
_chemical_formula_sum 'Li6 Co2 O6'
_cell_volume 141.080
_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 0.914 0.474 0.202 1.0
Li Li1 1 0.872 0.993 0.791 1.0
Li Li2 1 0.555 0.735 0.991 1.0
Li Li3 1 0.445 0.265 0.009 1.0
Li Li4 1 0.128 0.007 0.209 1.0
Li Li5 1 0.086 0.526 0.798 1.0
Co Co6 1 0.650 0.288 0.501 1.0
Co Co7 1 0.350 0.712 0.499 1.0
O O8 1 0.765 0.067 0.165 1.0
O O9 1 0.750 0.359 0.841 1.0
O O10 1 0.710 0.656 0.526 1.0
O O11 1 0.290 0.344 0.474 1.0
O O12 1 0.250 0.641 0.159 1.0
O O13 1 0.235 0.933 0.835 1.0
[/CIF]
| false |
Mg14VSn | 2.38541 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.323
_cell_length_b 6.239
_cell_length_c 10.345
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 119.565
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14VSn
_chemical_formula_sum 'Mg14 V1 Sn1'
_cell_volume 354.968
_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 0.167 0.333 0.625 1.0
Mg Mg1 1 0.167 0.833 0.625 1.0
Mg Mg2 1 0.667 0.333 0.125 1.0
Mg Mg3 1 0.666 0.333 0.625 1.0
Mg Mg4 1 0.667 0.834 0.125 1.0
Mg Mg5 1 0.666 0.833 0.625 1.0
Mg Mg6 1 0.332 0.169 0.373 1.0
Mg Mg7 1 0.332 0.169 0.877 1.0
Mg Mg8 1 0.332 0.663 0.373 1.0
Mg Mg9 1 0.332 0.663 0.877 1.0
Mg Mg10 1 0.837 0.169 0.374 1.0
Mg Mg11 1 0.837 0.169 0.876 1.0
Mg Mg12 1 0.833 0.666 0.377 1.0
Mg Mg13 1 0.833 0.666 0.873 1.0
V V14 1 0.166 0.333 0.125 1.0
Sn Sn15 1 0.166 0.833 0.125 1.0
[/CIF]
| false |
Hf2Si4Mo3 | 9.10717 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.546
_cell_length_b 6.738
_cell_length_c 12.521
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Si4Mo3
_chemical_formula_sum 'Hf8 Si16 Mo12'
_cell_volume 552.208
_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
Hf Hf0 1 0.994 0.170 0.093 1.0
Hf Hf1 1 0.006 0.830 0.907 1.0
Hf Hf2 1 0.506 0.670 0.907 1.0
Hf Hf3 1 0.006 0.830 0.593 1.0
Hf Hf4 1 0.494 0.330 0.093 1.0
Hf Hf5 1 0.994 0.170 0.407 1.0
Hf Hf6 1 0.494 0.330 0.407 1.0
Hf Hf7 1 0.506 0.670 0.593 1.0
Si Si8 1 0.033 0.123 0.750 1.0
Si Si9 1 0.967 0.877 0.250 1.0
Si Si10 1 0.467 0.623 0.250 1.0
Si Si11 1 0.533 0.377 0.750 1.0
Si Si12 1 0.300 0.863 0.750 1.0
Si Si13 1 0.700 0.137 0.250 1.0
Si Si14 1 0.200 0.363 0.250 1.0
Si Si15 1 0.800 0.637 0.750 1.0
Si Si16 1 0.166 0.459 0.543 1.0
Si Si17 1 0.834 0.541 0.457 1.0
Si Si18 1 0.334 0.959 0.457 1.0
Si Si19 1 0.834 0.541 0.043 1.0
Si Si20 1 0.666 0.041 0.543 1.0
Si Si21 1 0.166 0.459 0.957 1.0
Si Si22 1 0.666 0.041 0.957 1.0
Si Si23 1 0.334 0.959 0.043 1.0
Mo Mo24 1 0.168 0.515 0.750 1.0
Mo Mo25 1 0.832 0.485 0.250 1.0
Mo Mo26 1 0.332 0.015 0.250 1.0
Mo Mo27 1 0.668 0.985 0.750 1.0
Mo Mo28 1 0.330 0.165 0.623 1.0
Mo Mo29 1 0.670 0.835 0.377 1.0
Mo Mo30 1 0.170 0.665 0.377 1.0
Mo Mo31 1 0.670 0.835 0.123 1.0
Mo Mo32 1 0.830 0.335 0.623 1.0
Mo Mo33 1 0.330 0.165 0.877 1.0
Mo Mo34 1 0.830 0.335 0.877 1.0
Mo Mo35 1 0.170 0.665 0.123 1.0
[/CIF]
| false |
Co6W20C7 | 16.139423 | P-6m2 | 187 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.876
_cell_length_b 7.876
_cell_length_c 7.881
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co6W20C7
_chemical_formula_sum 'Co6 W20 C7'
_cell_volume 423.326
_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
Co Co0 1 0.111 0.555 0.500 1.0
Co Co1 1 0.445 0.555 0.500 1.0
Co Co2 1 0.445 0.889 0.500 1.0
Co Co3 1 0.555 0.778 0.000 1.0
Co Co4 1 0.222 0.778 0.000 1.0
Co Co5 1 0.222 0.445 0.000 1.0
W W6 1 0.741 0.870 0.678 1.0
W W7 1 0.130 0.870 0.678 1.0
W W8 1 0.130 0.259 0.678 1.0
W W9 1 0.934 0.467 0.821 1.0
W W10 1 0.533 0.467 0.821 1.0
W W11 1 0.533 0.066 0.821 1.0
W W12 1 0.934 0.467 0.179 1.0
W W13 1 0.533 0.467 0.179 1.0
W W14 1 0.533 0.066 0.179 1.0
W W15 1 0.741 0.870 0.322 1.0
W W16 1 0.130 0.870 0.322 1.0
W W17 1 0.130 0.259 0.322 1.0
W W18 1 0.438 0.219 0.500 1.0
W W19 1 0.781 0.219 0.500 1.0
W W20 1 0.781 0.562 0.500 1.0
W W21 1 0.236 0.118 0.000 1.0
W W22 1 0.882 0.118 0.000 1.0
W W23 1 0.882 0.764 0.000 1.0
W W24 1 0.333 0.667 0.751 1.0
W W25 1 0.333 0.667 0.249 1.0
C C26 1 0.338 0.169 0.750 1.0
C C27 1 0.831 0.169 0.750 1.0
C C28 1 0.831 0.662 0.750 1.0
C C29 1 0.338 0.169 0.250 1.0
C C30 1 0.831 0.169 0.250 1.0
C C31 1 0.831 0.662 0.250 1.0
C C32 1 0.000 0.000 0.500 1.0
[/CIF]
| false |
MgMnV2O6 | 3.554968 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.971
_cell_length_b 5.316
_cell_length_c 6.612
_cell_angle_alpha 88.911
_cell_angle_beta 89.993
_cell_angle_gamma 111.920
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnV2O6
_chemical_formula_sum 'Mg1 Mn1 V2 O6'
_cell_volume 129.445
_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 0.820 0.638 0.821 1.0
Mn Mn1 1 0.133 0.265 0.072 1.0
V V2 1 0.810 0.619 0.331 1.0
V V3 1 0.149 0.297 0.602 1.0
O O4 1 0.716 0.430 0.088 1.0
O O5 1 0.284 0.566 0.795 1.0
O O6 1 0.987 0.972 0.331 1.0
O O7 1 0.017 0.033 0.789 1.0
O O8 1 0.693 0.385 0.570 1.0
O O9 1 0.267 0.532 0.351 1.0
[/CIF]
| false |
B5H2Pb2O11 | 4.90446 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.518
_cell_length_b 6.700
_cell_length_c 13.076
_cell_angle_alpha 60.180
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B5H2Pb2O11
_chemical_formula_sum 'B20 H8 Pb8 O44'
_cell_volume 875.513
_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
B B0 1 0.222 0.220 0.460 1.0
B B1 1 0.722 0.780 0.040 1.0
B B2 1 0.778 0.780 0.540 1.0
B B3 1 0.278 0.220 0.960 1.0
B B4 1 0.009 0.737 0.759 1.0
B B5 1 0.509 0.263 0.741 1.0
B B6 1 0.991 0.263 0.241 1.0
B B7 1 0.491 0.737 0.259 1.0
B B8 1 0.809 0.484 0.227 1.0
B B9 1 0.309 0.516 0.273 1.0
B B10 1 0.191 0.516 0.773 1.0
B B11 1 0.691 0.484 0.727 1.0
B B12 1 0.786 0.842 0.713 1.0
B B13 1 0.286 0.158 0.787 1.0
B B14 1 0.214 0.158 0.287 1.0
B B15 1 0.714 0.842 0.213 1.0
B B16 1 0.201 0.947 0.683 1.0
B B17 1 0.701 0.053 0.817 1.0
B B18 1 0.799 0.053 0.317 1.0
B B19 1 0.299 0.947 0.183 1.0
H H20 1 0.934 0.195 0.499 1.0
H H21 1 0.434 0.805 0.001 1.0
H H22 1 0.066 0.805 0.501 1.0
H H23 1 0.566 0.195 0.999 1.0
H H24 1 0.470 0.204 0.488 1.0
H H25 1 0.970 0.796 0.012 1.0
H H26 1 0.530 0.796 0.512 1.0
H H27 1 0.030 0.204 0.988 1.0
Pb Pb28 1 0.284 0.657 0.518 1.0
Pb Pb29 1 0.784 0.343 0.982 1.0
Pb Pb30 1 0.716 0.343 0.482 1.0
Pb Pb31 1 0.216 0.657 0.018 1.0
Pb Pb32 1 0.478 0.705 0.813 1.0
Pb Pb33 1 0.978 0.295 0.687 1.0
Pb Pb34 1 0.522 0.295 0.187 1.0
Pb Pb35 1 0.022 0.705 0.313 1.0
O O36 1 0.766 0.262 0.322 1.0
O O37 1 0.266 0.738 0.178 1.0
O O38 1 0.234 0.738 0.678 1.0
O O39 1 0.734 0.262 0.822 1.0
O O40 1 0.306 0.337 0.239 1.0
O O41 1 0.806 0.663 0.261 1.0
O O42 1 0.694 0.663 0.761 1.0
O O43 1 0.194 0.337 0.739 1.0
O O44 1 0.227 0.159 0.575 1.0
O O45 1 0.727 0.841 0.925 1.0
O O46 1 0.773 0.841 0.425 1.0
O O47 1 0.273 0.159 0.075 1.0
O O48 1 0.260 0.950 0.782 1.0
O O49 1 0.760 0.050 0.718 1.0
O O50 1 0.740 0.050 0.218 1.0
O O51 1 0.240 0.950 0.282 1.0
O O52 1 0.932 0.469 0.197 1.0
O O53 1 0.432 0.531 0.303 1.0
O O54 1 0.068 0.531 0.803 1.0
O O55 1 0.568 0.469 0.697 1.0
O O56 1 0.069 0.943 0.699 1.0
O O57 1 0.569 0.057 0.801 1.0
O O58 1 0.931 0.057 0.301 1.0
O O59 1 0.431 0.943 0.199 1.0
O O60 1 0.738 0.548 0.119 1.0
O O61 1 0.238 0.452 0.381 1.0
O O62 1 0.262 0.452 0.881 1.0
O O63 1 0.762 0.548 0.619 1.0
O O64 1 0.798 0.929 0.581 1.0
O O65 1 0.298 0.071 0.919 1.0
O O66 1 0.202 0.071 0.419 1.0
O O67 1 0.702 0.929 0.081 1.0
O O68 1 0.428 0.652 0.009 1.0
O O69 1 0.928 0.348 0.491 1.0
O O70 1 0.572 0.348 0.991 1.0
O O71 1 0.072 0.652 0.509 1.0
O O72 1 0.893 0.724 0.777 1.0
O O73 1 0.393 0.276 0.723 1.0
O O74 1 0.107 0.276 0.223 1.0
O O75 1 0.607 0.724 0.277 1.0
O O76 1 0.528 0.098 0.544 1.0
O O77 1 0.028 0.902 0.956 1.0
O O78 1 0.472 0.902 0.456 1.0
O O79 1 0.972 0.098 0.044 1.0
[/CIF]
| true |
Li4Mn3Cr3(SbO8)2 | 4.669167 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.993
_cell_length_b 5.993
_cell_length_c 9.757
_cell_angle_alpha 88.606
_cell_angle_beta 88.606
_cell_angle_gamma 59.431
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn3Cr3(SbO8)2
_chemical_formula_sum 'Li4 Mn3 Cr3 Sb2 O16'
_cell_volume 301.609
_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 0.663 0.663 0.093 1.0
Li Li1 1 0.001 0.001 0.011 1.0
Li Li2 1 0.004 0.004 0.511 1.0
Li Li3 1 0.334 0.334 0.599 1.0
Mn Mn4 1 0.832 0.832 0.789 1.0
Mn Mn5 1 0.170 0.663 0.287 1.0
Mn Mn6 1 0.663 0.170 0.287 1.0
Cr Cr7 1 0.340 0.831 0.786 1.0
Cr Cr8 1 0.831 0.340 0.786 1.0
Cr Cr9 1 0.171 0.171 0.285 1.0
Sb Sb10 1 0.669 0.669 0.515 1.0
Sb Sb11 1 0.329 0.329 0.013 1.0
O O12 1 0.338 0.840 0.408 1.0
O O13 1 0.519 0.519 0.660 1.0
O O14 1 0.670 0.670 0.886 1.0
O O15 1 0.997 0.997 0.697 1.0
O O16 1 1.000 1.000 0.199 1.0
O O17 1 0.840 0.338 0.408 1.0
O O18 1 0.511 0.966 0.653 1.0
O O19 1 0.966 0.511 0.653 1.0
O O20 1 0.165 0.165 0.901 1.0
O O21 1 0.839 0.839 0.408 1.0
O O22 1 0.028 0.471 0.150 1.0
O O23 1 0.471 0.028 0.150 1.0
O O24 1 0.335 0.335 0.385 1.0
O O25 1 0.169 0.669 0.908 1.0
O O26 1 0.478 0.478 0.152 1.0
O O27 1 0.669 0.169 0.908 1.0
[/CIF]
| false |
SrCa7Mn6Cr2O20 | 3.924612 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.016
_cell_length_b 15.479
_cell_length_c 11.138
_cell_angle_alpha 90.029
_cell_angle_beta 91.381
_cell_angle_gamma 90.407
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa7Mn6Cr2O20
_chemical_formula_sum 'Sr4 Ca28 Mn24 Cr8 O80'
_cell_volume 1898.532
_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
Sr Sr0 1 0.003 0.115 0.504 1.0
Sr Sr1 1 0.512 0.376 0.993 1.0
Sr Sr2 1 0.237 0.389 0.260 1.0
Sr Sr3 1 0.229 0.121 0.246 1.0
Ca Ca4 1 1.000 0.109 0.006 1.0
Ca Ca5 1 0.007 0.613 0.505 1.0
Ca Ca6 1 0.004 0.613 0.008 1.0
Ca Ca7 1 0.545 0.128 0.487 1.0
Ca Ca8 1 0.547 0.127 0.986 1.0
Ca Ca9 1 0.542 0.630 0.483 1.0
Ca Ca10 1 0.542 0.629 0.984 1.0
Ca Ca11 1 0.516 0.373 0.495 1.0
Ca Ca12 1 0.518 0.874 0.991 1.0
Ca Ca13 1 0.519 0.873 0.491 1.0
Ca Ca14 1 0.961 0.387 0.004 1.0
Ca Ca15 1 0.957 0.387 0.503 1.0
Ca Ca16 1 0.959 0.881 0.002 1.0
Ca Ca17 1 0.958 0.881 0.501 1.0
Ca Ca18 1 0.227 0.396 0.760 1.0
Ca Ca19 1 0.228 0.890 0.273 1.0
Ca Ca20 1 0.227 0.890 0.770 1.0
Ca Ca21 1 0.755 0.380 0.254 1.0
Ca Ca22 1 0.751 0.376 0.752 1.0
Ca Ca23 1 0.755 0.872 0.256 1.0
Ca Ca24 1 0.753 0.873 0.754 1.0
Ca Ca25 1 0.226 0.117 0.747 1.0
Ca Ca26 1 0.229 0.620 0.246 1.0
Ca Ca27 1 0.227 0.621 0.747 1.0
Ca Ca28 1 0.777 0.118 0.252 1.0
Ca Ca29 1 0.782 0.118 0.755 1.0
Ca Ca30 1 0.782 0.624 0.253 1.0
Ca Ca31 1 0.782 0.624 0.754 1.0
Mn Mn32 1 0.995 0.498 0.254 1.0
Mn Mn33 1 0.993 0.498 0.753 1.0
Mn Mn34 1 0.506 0.988 0.237 1.0
Mn Mn35 1 0.505 0.989 0.740 1.0
Mn Mn36 1 0.509 0.496 0.238 1.0
Mn Mn37 1 0.503 0.493 0.735 1.0
Mn Mn38 1 0.243 0.504 0.017 1.0
Mn Mn39 1 0.246 0.503 0.521 1.0
Mn Mn40 1 0.747 0.000 0.999 1.0
Mn Mn41 1 0.744 0.001 0.499 1.0
Mn Mn42 1 0.747 0.504 0.997 1.0
Mn Mn43 1 0.743 0.504 0.497 1.0
Mn Mn44 1 0.272 0.745 0.962 1.0
Mn Mn45 1 0.274 0.744 0.463 1.0
Mn Mn46 1 0.758 0.248 0.003 1.0
Mn Mn47 1 0.753 0.249 0.503 1.0
Mn Mn48 1 0.757 0.747 0.002 1.0
Mn Mn49 1 0.756 0.746 0.503 1.0
Mn Mn50 1 0.996 0.752 0.260 1.0
Mn Mn51 1 0.995 0.752 0.759 1.0
Mn Mn52 1 0.513 0.253 0.257 1.0
Mn Mn53 1 0.512 0.248 0.753 1.0
Mn Mn54 1 0.513 0.747 0.250 1.0
Mn Mn55 1 0.513 0.747 0.751 1.0
Cr Cr56 1 0.996 0.997 0.253 1.0
Cr Cr57 1 0.997 0.997 0.755 1.0
Cr Cr58 1 0.240 0.996 0.018 1.0
Cr Cr59 1 0.242 0.996 0.524 1.0
Cr Cr60 1 0.267 0.243 0.948 1.0
Cr Cr61 1 0.270 0.244 0.468 1.0
Cr Cr62 1 0.984 0.253 0.267 1.0
Cr Cr63 1 0.991 0.254 0.768 1.0
O O64 1 0.588 0.251 0.100 1.0
O O65 1 0.591 0.255 0.596 1.0
O O66 1 0.587 0.756 0.093 1.0
O O67 1 0.586 0.755 0.594 1.0
O O68 1 0.396 0.198 0.369 1.0
O O69 1 0.396 0.186 0.861 1.0
O O70 1 0.400 0.683 0.350 1.0
O O71 1 0.400 0.685 0.852 1.0
O O72 1 0.902 0.239 0.413 1.0
O O73 1 0.920 0.235 0.919 1.0
O O74 1 0.905 0.733 0.417 1.0
O O75 1 0.905 0.733 0.916 1.0
O O76 1 0.152 0.250 0.341 1.0
O O77 1 0.169 0.255 0.806 1.0
O O78 1 0.161 0.750 0.315 1.0
O O79 1 0.161 0.751 0.813 1.0
O O80 1 0.658 0.225 0.358 1.0
O O81 1 0.662 0.228 0.856 1.0
O O82 1 0.659 0.726 0.356 1.0
O O83 1 0.659 0.726 0.856 1.0
O O84 1 0.858 0.278 0.146 1.0
O O85 1 0.862 0.276 0.646 1.0
O O86 1 0.856 0.772 0.149 1.0
O O87 1 0.856 0.772 0.649 1.0
O O88 1 0.358 0.511 0.155 1.0
O O89 1 0.347 0.509 0.668 1.0
O O90 1 0.352 0.005 0.163 1.0
O O91 1 0.347 0.005 0.674 1.0
O O92 1 0.851 0.484 0.139 1.0
O O93 1 0.844 0.482 0.639 1.0
O O94 1 0.849 0.978 0.141 1.0
O O95 1 0.849 0.980 0.642 1.0
O O96 1 0.148 0.008 0.369 1.0
O O97 1 0.148 0.010 0.865 1.0
O O98 1 0.159 0.512 0.371 1.0
O O99 1 0.157 0.512 0.869 1.0
O O100 1 0.627 0.026 0.353 1.0
O O101 1 0.632 0.025 0.852 1.0
O O102 1 0.632 0.530 0.348 1.0
O O103 1 0.626 0.526 0.848 1.0
O O104 1 0.879 0.012 0.389 1.0
O O105 1 0.886 0.014 0.895 1.0
O O106 1 0.887 0.519 0.393 1.0
O O107 1 0.887 0.520 0.891 1.0
O O108 1 0.098 0.477 0.119 1.0
O O109 1 0.096 0.473 0.619 1.0
O O110 1 0.101 0.973 0.112 1.0
O O111 1 0.102 0.968 0.614 1.0
O O112 1 0.602 0.499 0.093 1.0
O O113 1 0.589 0.497 0.585 1.0
O O114 1 0.598 0.994 0.089 1.0
O O115 1 0.594 0.995 0.590 1.0
O O116 1 0.995 0.379 0.297 1.0
O O117 1 0.999 0.378 0.800 1.0
O O118 1 0.999 0.873 0.294 1.0
O O119 1 0.997 0.873 0.796 1.0
O O120 1 0.478 0.379 0.289 1.0
O O121 1 0.472 0.374 0.776 1.0
O O122 1 0.480 0.871 0.284 1.0
O O123 1 0.483 0.871 0.784 1.0
O O124 1 0.996 0.128 0.219 1.0
O O125 1 0.002 0.127 0.726 1.0
O O126 1 0.001 0.627 0.219 1.0
O O127 1 0.000 0.627 0.716 1.0
O O128 1 0.221 0.138 0.027 1.0
O O129 1 0.236 0.133 0.541 1.0
O O130 1 0.221 0.634 0.039 1.0
O O131 1 0.225 0.632 0.541 1.0
O O132 1 0.756 0.122 0.040 1.0
O O133 1 0.753 0.124 0.541 1.0
O O134 1 0.751 0.627 0.042 1.0
O O135 1 0.748 0.626 0.544 1.0
O O136 1 0.294 0.367 0.505 1.0
O O137 1 0.280 0.363 0.997 1.0
O O138 1 0.300 0.876 0.486 1.0
O O139 1 0.297 0.877 0.982 1.0
O O140 1 0.736 0.379 0.464 1.0
O O141 1 0.744 0.380 0.962 1.0
O O142 1 0.740 0.873 0.466 1.0
O O143 1 0.741 0.874 0.963 1.0
[/CIF]
| true |
Mg2Zn | 3.135045 | P-6m2 | 187 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.093
_cell_length_b 3.093
_cell_length_c 14.582
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Zn
_chemical_formula_sum 'Mg4 Zn2'
_cell_volume 120.785
_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 0.000 0.000 0.500 1.0
Mg Mg1 1 0.667 0.333 0.317 1.0
Mg Mg2 1 0.667 0.333 0.000 1.0
Mg Mg3 1 0.667 0.333 0.683 1.0
Zn Zn4 1 0.000 0.000 0.159 1.0
Zn Zn5 1 0.000 0.000 0.841 1.0
[/CIF]
| false |
LiScZn2 | 0.301434 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.318
_cell_length_b 11.318
_cell_length_c 11.318
_cell_angle_alpha 122.210
_cell_angle_beta 120.058
_cell_angle_gamma 88.057
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiScZn2
_chemical_formula_sum 'Li1 Sc1 Zn2'
_cell_volume 1006.541
_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 0.000 1.0
Sc Sc1 1 0.000 0.500 0.500 1.0
Zn Zn2 1 0.000 0.242 0.242 1.0
Zn Zn3 1 0.000 0.758 0.758 1.0
[/CIF]
| false |
Sm2Te3 | 7.131044 | I-42d | 122 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 24.598
_cell_length_b 9.456
_cell_length_c 9.456
_cell_angle_alpha 89.986
_cell_angle_beta 54.786
_cell_angle_gamma 54.784
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Te3
_chemical_formula_sum 'Sm16 Te24'
_cell_volume 1273.319
_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
Sm Sm0 1 0.082 0.628 0.378 1.0
Sm Sm1 1 0.167 0.250 0.633 1.0
Sm Sm2 1 0.337 0.375 0.252 1.0
Sm Sm3 1 0.252 0.872 0.122 1.0
Sm Sm4 1 0.337 0.115 0.737 1.0
Sm Sm5 1 0.167 0.750 0.867 1.0
Sm Sm6 1 0.497 0.263 0.625 1.0
Sm Sm7 1 0.582 0.878 0.128 1.0
Sm Sm8 1 0.667 0.367 0.250 1.0
Sm Sm9 1 0.496 0.748 0.885 1.0
Sm Sm10 1 0.667 0.133 0.750 1.0
Sm Sm11 1 0.752 0.622 0.372 1.0
Sm Sm12 1 0.837 0.237 0.615 1.0
Sm Sm13 1 0.996 0.385 0.248 1.0
Sm Sm14 1 0.837 0.752 0.875 1.0
Sm Sm15 1 0.997 0.125 0.763 1.0
Te Te16 1 0.125 0.491 0.994 1.0
Te Te17 1 0.049 0.353 0.496 1.0
Te Te18 1 0.284 0.147 0.143 1.0
Te Te19 1 0.049 0.999 0.357 1.0
Te Te20 1 0.284 0.501 0.005 1.0
Te Te21 1 0.209 0.009 0.868 1.0
Te Te22 1 0.125 0.634 0.632 1.0
Te Te23 1 0.209 0.865 0.506 1.0
Te Te24 1 0.450 0.496 0.003 1.0
Te Te25 1 0.384 0.353 0.504 1.0
Te Te26 1 0.383 0.997 0.346 1.0
Te Te27 1 0.625 0.132 0.134 1.0
Te Te28 1 0.625 0.494 0.991 1.0
Te Te29 1 0.549 0.995 0.853 1.0
Te Te30 1 0.450 0.654 0.647 1.0
Te Te31 1 0.549 0.857 0.499 1.0
Te Te32 1 0.784 0.505 0.001 1.0
Te Te33 1 0.709 0.368 0.509 1.0
Te Te34 1 0.709 0.006 0.365 1.0
Te Te35 1 0.950 0.147 0.154 1.0
Te Te36 1 0.950 0.503 0.996 1.0
Te Te37 1 0.784 0.643 0.647 1.0
Te Te38 1 0.884 0.004 0.853 1.0
Te Te39 1 0.883 0.846 0.497 1.0
[/CIF]
| false |
K14(Tl7Cd3)3 | 6.115114 | P-62m | 189 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.217
_cell_length_b 10.217
_cell_length_c 17.577
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K14(Tl7Cd3)3
_chemical_formula_sum 'K14 Tl21 Cd9'
_cell_volume 1588.854
_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 0.749 0.000 0.178 1.0
K K1 1 0.000 0.388 0.684 1.0
K K2 1 0.251 0.251 0.822 1.0
K K3 1 0.612 0.612 0.316 1.0
K K4 1 0.388 0.000 0.684 1.0
K K5 1 0.612 0.612 0.684 1.0
K K6 1 0.749 0.000 0.822 1.0
K K7 1 0.388 0.000 0.316 1.0
K K8 1 0.000 0.749 0.178 1.0
K K9 1 0.000 0.388 0.316 1.0
K K10 1 0.333 0.667 0.500 1.0
K K11 1 0.000 0.749 0.822 1.0
K K12 1 0.667 0.333 0.500 1.0
K K13 1 0.251 0.251 0.178 1.0
Tl Tl14 1 0.333 0.667 0.836 1.0
Tl Tl15 1 0.599 0.599 0.109 1.0
Tl Tl16 1 0.000 0.401 0.891 1.0
Tl Tl17 1 0.779 0.779 0.500 1.0
Tl Tl18 1 0.000 0.000 0.653 1.0
Tl Tl19 1 0.295 0.295 0.406 1.0
Tl Tl20 1 0.295 0.295 0.594 1.0
Tl Tl21 1 0.221 0.000 0.500 1.0
Tl Tl22 1 0.705 0.000 0.594 1.0
Tl Tl23 1 0.000 0.221 0.500 1.0
Tl Tl24 1 0.333 0.667 0.164 1.0
Tl Tl25 1 0.000 0.401 0.109 1.0
Tl Tl26 1 0.401 0.000 0.891 1.0
Tl Tl27 1 0.000 0.705 0.406 1.0
Tl Tl28 1 0.000 0.000 0.347 1.0
Tl Tl29 1 0.599 0.599 0.891 1.0
Tl Tl30 1 0.705 0.000 0.406 1.0
Tl Tl31 1 0.667 0.333 0.164 1.0
Tl Tl32 1 0.401 0.000 0.109 1.0
Tl Tl33 1 0.667 0.333 0.836 1.0
Tl Tl34 1 0.000 0.705 0.594 1.0
Cd Cd35 1 0.165 0.000 0.000 1.0
Cd Cd36 1 0.299 0.472 0.000 1.0
Cd Cd37 1 0.000 0.165 0.000 1.0
Cd Cd38 1 0.701 0.172 0.000 1.0
Cd Cd39 1 0.835 0.835 0.000 1.0
Cd Cd40 1 0.828 0.528 0.000 1.0
Cd Cd41 1 0.472 0.299 0.000 1.0
Cd Cd42 1 0.528 0.828 0.000 1.0
Cd Cd43 1 0.172 0.701 0.000 1.0
[/CIF]
| false |
NdAsPd | 8.382058 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.362
_cell_length_b 4.362
_cell_length_c 7.830
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAsPd
_chemical_formula_sum 'Nd2 As2 Pd2'
_cell_volume 129.000
_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 0.000 0.000 0.500 1.0
Nd Nd1 1 0.000 0.000 0.000 1.0
As As2 1 0.667 0.333 0.250 1.0
As As3 1 0.333 0.667 0.750 1.0
Pd Pd4 1 0.333 0.667 0.250 1.0
Pd Pd5 1 0.667 0.333 0.750 1.0
[/CIF]
| false |
AcLa3 | 6.638509 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.731
_cell_length_b 7.731
_cell_length_c 6.222
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcLa3
_chemical_formula_sum 'Ac2 La6'
_cell_volume 322.035
_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 0.333 0.667 0.750 1.0
Ac Ac1 1 0.667 0.333 0.250 1.0
La La2 1 0.164 0.328 0.250 1.0
La La3 1 0.672 0.836 0.250 1.0
La La4 1 0.164 0.836 0.250 1.0
La La5 1 0.836 0.672 0.750 1.0
La La6 1 0.328 0.164 0.750 1.0
La La7 1 0.836 0.164 0.750 1.0
[/CIF]
| false |
Li3Cu3TeO8 | 4.95762 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.033
_cell_length_b 6.033
_cell_length_c 6.033
_cell_angle_alpha 60.335
_cell_angle_beta 60.335
_cell_angle_gamma 60.335
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cu3TeO8
_chemical_formula_sum 'Li3 Cu3 Te1 O8'
_cell_volume 156.439
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.500 0.000 0.000 1.0
Li Li1 1 0.000 0.000 0.500 1.0
Li Li2 1 0.000 0.500 0.000 1.0
Cu Cu3 1 0.000 0.500 0.500 1.0
Cu Cu4 1 0.500 0.500 0.000 1.0
Cu Cu5 1 0.500 0.000 0.500 1.0
Te Te6 1 0.000 0.000 0.000 1.0
O O7 1 0.732 0.732 0.732 1.0
O O8 1 0.776 0.228 0.228 1.0
O O9 1 0.228 0.228 0.776 1.0
O O10 1 0.268 0.268 0.268 1.0
O O11 1 0.228 0.776 0.228 1.0
O O12 1 0.224 0.772 0.772 1.0
O O13 1 0.772 0.772 0.224 1.0
O O14 1 0.772 0.224 0.772 1.0
[/CIF]
| false |
Ca2Cu2O5 | 4.501978 | Pbam | 55 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.792
_cell_length_b 5.391
_cell_length_c 10.365
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Cu2O5
_chemical_formula_sum 'Ca4 Cu4 O10'
_cell_volume 211.899
_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 0.692 0.870 1.0
Ca Ca1 1 0.500 0.308 0.130 1.0
Ca Ca2 1 0.500 0.192 0.630 1.0
Ca Ca3 1 0.500 0.808 0.370 1.0
Cu Cu4 1 0.000 0.721 0.620 1.0
Cu Cu5 1 0.000 0.279 0.380 1.0
Cu Cu6 1 0.000 0.779 0.120 1.0
Cu Cu7 1 0.000 0.221 0.880 1.0
O O8 1 0.000 0.000 0.500 1.0
O O9 1 0.000 0.578 0.289 1.0
O O10 1 0.000 0.078 0.211 1.0
O O11 1 0.000 0.922 0.789 1.0
O O12 1 0.500 0.787 0.100 1.0
O O13 1 0.500 0.213 0.900 1.0
O O14 1 0.000 0.422 0.711 1.0
O O15 1 0.500 0.713 0.600 1.0
O O16 1 0.000 0.500 0.000 1.0
O O17 1 0.500 0.287 0.400 1.0
[/CIF]
| false |
Tm2AgIr | 12.963494 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.871
_cell_length_b 4.871
_cell_length_c 4.871
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2AgIr
_chemical_formula_sum 'Tm2 Ag1 Ir1'
_cell_volume 81.718
_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 0.000 0.000 0.000 1.0
Tm Tm1 1 0.500 0.500 0.500 1.0
Ag Ag2 1 0.250 0.250 0.250 1.0
Ir Ir3 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
NiS2 | 3.869448 | P4/nmm | 129 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.223
_cell_length_b 3.223
_cell_length_c 10.150
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiS2
_chemical_formula_sum 'Ni2 S4'
_cell_volume 105.417
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.500 0.000 0.427 1.0
Ni Ni1 1 0.000 0.500 0.573 1.0
S S2 1 0.000 0.000 0.000 1.0
S S3 1 0.500 0.000 0.645 1.0
S S4 1 0.000 0.500 0.355 1.0
S S5 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
GaHSeO4 | 4.52943 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.441
_cell_length_b 6.062
_cell_length_c 11.640
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaHSeO4
_chemical_formula_sum 'Ga4 H4 Se4 O16'
_cell_volume 313.362
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.000 0.500 0.000 1.0
Ga Ga1 1 0.500 0.000 0.500 1.0
Ga Ga2 1 0.000 0.000 0.000 1.0
Ga Ga3 1 0.500 0.500 0.500 1.0
H H4 1 0.407 0.750 0.075 1.0
H H5 1 0.093 0.750 0.575 1.0
H H6 1 0.593 0.250 0.925 1.0
H H7 1 0.907 0.250 0.425 1.0
Se Se8 1 0.480 0.750 0.826 1.0
Se Se9 1 0.020 0.750 0.326 1.0
Se Se10 1 0.520 0.250 0.174 1.0
Se Se11 1 0.980 0.250 0.674 1.0
O O12 1 0.735 0.750 0.945 1.0
O O13 1 0.765 0.750 0.445 1.0
O O14 1 0.265 0.250 0.055 1.0
O O15 1 0.235 0.250 0.555 1.0
O O16 1 0.188 0.750 0.079 1.0
O O17 1 0.312 0.750 0.579 1.0
O O18 1 0.812 0.250 0.921 1.0
O O19 1 0.688 0.250 0.421 1.0
O O20 1 0.268 0.529 0.864 1.0
O O21 1 0.232 0.971 0.364 1.0
O O22 1 0.732 0.029 0.136 1.0
O O23 1 0.768 0.471 0.636 1.0
O O24 1 0.732 0.471 0.136 1.0
O O25 1 0.768 0.029 0.636 1.0
O O26 1 0.268 0.971 0.864 1.0
O O27 1 0.232 0.529 0.364 1.0
[/CIF]
| false |
CeVO4 | 4.831243 | I4_1/amd | 141 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.124
_cell_length_b 6.124
_cell_length_c 6.124
_cell_angle_alpha 106.545
_cell_angle_beta 106.545
_cell_angle_gamma 115.496
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeVO4
_chemical_formula_sum 'Ce2 V2 O8'
_cell_volume 175.329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.250 0.750 0.500 1.0
Ce Ce1 1 0.000 0.000 0.000 1.0
V V2 1 0.500 0.500 0.000 1.0
V V3 1 0.750 0.250 0.500 1.0
O O4 1 0.321 0.503 0.182 1.0
O O5 1 0.321 0.139 0.818 1.0
O O6 1 0.497 0.679 0.818 1.0
O O7 1 0.929 0.611 0.682 1.0
O O8 1 0.929 0.247 0.318 1.0
O O9 1 0.861 0.679 0.182 1.0
O O10 1 0.389 0.071 0.318 1.0
O O11 1 0.753 0.071 0.682 1.0
[/CIF]
| false |
Bi5BrO7 | 7.707067 | Cmce | 64 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.676
_cell_length_b 8.676
_cell_length_c 23.774
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 143.438
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi5BrO7
_chemical_formula_sum 'Bi20 Br4 O28'
_cell_volume 1065.909
_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
Bi Bi0 1 0.386 0.043 0.061 1.0
Bi Bi1 1 0.284 0.284 0.202 1.0
Bi Bi2 1 0.784 0.784 0.298 1.0
Bi Bi3 1 0.985 0.634 0.191 1.0
Bi Bi4 1 0.015 0.366 0.809 1.0
Bi Bi5 1 0.134 0.485 0.309 1.0
Bi Bi6 1 0.515 0.866 0.691 1.0
Bi Bi7 1 0.886 0.543 0.439 1.0
Bi Bi8 1 0.114 0.457 0.561 1.0
Bi Bi9 1 0.634 0.985 0.191 1.0
Bi Bi10 1 0.866 0.515 0.691 1.0
Bi Bi11 1 0.614 0.957 0.939 1.0
Bi Bi12 1 0.216 0.216 0.702 1.0
Bi Bi13 1 0.457 0.114 0.561 1.0
Bi Bi14 1 0.957 0.614 0.939 1.0
Bi Bi15 1 0.043 0.386 0.061 1.0
Bi Bi16 1 0.543 0.886 0.439 1.0
Bi Bi17 1 0.366 0.015 0.809 1.0
Bi Bi18 1 0.716 0.716 0.798 1.0
Bi Bi19 1 0.485 0.134 0.309 1.0
Br Br20 1 0.319 0.319 0.395 1.0
Br Br21 1 0.819 0.819 0.105 1.0
Br Br22 1 0.681 0.681 0.605 1.0
Br Br23 1 0.181 0.181 0.895 1.0
O O24 1 0.993 0.612 0.850 1.0
O O25 1 0.270 0.770 0.250 1.0
O O26 1 0.612 0.993 0.850 1.0
O O27 1 0.730 0.230 0.750 1.0
O O28 1 0.554 0.391 0.747 1.0
O O29 1 0.391 0.554 0.747 1.0
O O30 1 0.112 0.493 0.650 1.0
O O31 1 0.630 0.039 0.050 1.0
O O32 1 0.493 0.112 0.650 1.0
O O33 1 0.539 0.130 0.450 1.0
O O34 1 0.370 0.961 0.950 1.0
O O35 1 0.770 0.270 0.250 1.0
O O36 1 0.609 0.446 0.253 1.0
O O37 1 0.054 0.891 0.753 1.0
O O38 1 0.039 0.630 0.050 1.0
O O39 1 0.507 0.888 0.350 1.0
O O40 1 0.961 0.370 0.950 1.0
O O41 1 0.109 0.946 0.247 1.0
O O42 1 0.946 0.109 0.247 1.0
O O43 1 0.230 0.730 0.750 1.0
O O44 1 0.388 0.007 0.150 1.0
O O45 1 0.891 0.054 0.753 1.0
O O46 1 0.007 0.388 0.150 1.0
O O47 1 0.446 0.609 0.253 1.0
O O48 1 0.888 0.507 0.350 1.0
O O49 1 0.130 0.539 0.450 1.0
O O50 1 0.870 0.461 0.550 1.0
O O51 1 0.461 0.870 0.550 1.0
[/CIF]
| false |
Sm3IrO7 | 8.452002 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.532
_cell_length_b 6.532
_cell_length_c 7.466
_cell_angle_alpha 90.001
_cell_angle_beta 90.001
_cell_angle_gamma 111.329
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3IrO7
_chemical_formula_sum 'Sm6 Ir2 O14'
_cell_volume 296.780
_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
Sm Sm0 1 0.000 0.000 1.000 1.0
Sm Sm1 1 0.000 0.000 0.500 1.0
Sm Sm2 1 0.476 0.921 0.750 1.0
Sm Sm3 1 0.524 0.079 0.250 1.0
Sm Sm4 1 0.921 0.476 0.750 1.0
Sm Sm5 1 0.079 0.524 0.250 1.0
Ir Ir6 1 0.500 0.500 0.000 1.0
Ir Ir7 1 0.500 0.500 0.500 1.0
O O8 1 0.595 0.595 0.750 1.0
O O9 1 0.405 0.405 0.250 1.0
O O10 1 0.844 0.108 0.750 1.0
O O11 1 0.156 0.892 0.250 1.0
O O12 1 0.108 0.844 0.750 1.0
O O13 1 0.892 0.156 0.250 1.0
O O14 1 0.441 0.185 0.960 1.0
O O15 1 0.559 0.815 0.460 1.0
O O16 1 0.185 0.441 0.960 1.0
O O17 1 0.815 0.559 0.460 1.0
O O18 1 0.441 0.185 0.540 1.0
O O19 1 0.559 0.815 0.040 1.0
O O20 1 0.815 0.559 0.040 1.0
O O21 1 0.185 0.441 0.540 1.0
[/CIF]
| false |
Ga4P4O17 | 1.840611 | Fm-3c | 226 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.286
_cell_length_b 17.286
_cell_length_c 17.286
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga4P4O17
_chemical_formula_sum 'Ga24 P24 O102'
_cell_volume 3652.570
_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
Ga Ga0 1 0.893 0.107 0.273 1.0
Ga Ga1 1 0.393 0.773 0.607 1.0
Ga Ga2 1 0.273 0.727 0.893 1.0
Ga Ga3 1 0.393 0.227 0.773 1.0
Ga Ga4 1 0.107 0.273 0.893 1.0
Ga Ga5 1 0.273 0.107 0.727 1.0
Ga Ga6 1 0.727 0.273 0.107 1.0
Ga Ga7 1 0.727 0.893 0.273 1.0
Ga Ga8 1 0.227 0.607 0.773 1.0
Ga Ga9 1 0.607 0.227 0.393 1.0
Ga Ga10 1 0.607 0.773 0.227 1.0
Ga Ga11 1 0.773 0.607 0.393 1.0
Ga Ga12 1 0.727 0.107 0.893 1.0
Ga Ga13 1 0.893 0.727 0.107 1.0
Ga Ga14 1 0.773 0.227 0.607 1.0
Ga Ga15 1 0.227 0.393 0.607 1.0
Ga Ga16 1 0.773 0.393 0.227 1.0
Ga Ga17 1 0.393 0.607 0.227 1.0
Ga Ga18 1 0.227 0.773 0.393 1.0
Ga Ga19 1 0.607 0.393 0.773 1.0
Ga Ga20 1 0.893 0.273 0.727 1.0
Ga Ga21 1 0.107 0.727 0.273 1.0
Ga Ga22 1 0.107 0.893 0.727 1.0
Ga Ga23 1 0.273 0.893 0.107 1.0
P P24 1 0.417 0.222 0.583 1.0
P P25 1 0.917 0.722 0.278 1.0
P P26 1 0.917 0.278 0.083 1.0
P P27 1 0.278 0.083 0.917 1.0
P P28 1 0.722 0.083 0.278 1.0
P P29 1 0.222 0.583 0.417 1.0
P P30 1 0.722 0.278 0.917 1.0
P P31 1 0.083 0.917 0.278 1.0
P P32 1 0.583 0.222 0.778 1.0
P P33 1 0.083 0.278 0.722 1.0
P P34 1 0.917 0.083 0.722 1.0
P P35 1 0.222 0.778 0.583 1.0
P P36 1 0.778 0.222 0.417 1.0
P P37 1 0.278 0.917 0.722 1.0
P P38 1 0.778 0.417 0.583 1.0
P P39 1 0.722 0.917 0.083 1.0
P P40 1 0.222 0.417 0.778 1.0
P P41 1 0.083 0.722 0.917 1.0
P P42 1 0.583 0.778 0.417 1.0
P P43 1 0.417 0.583 0.778 1.0
P P44 1 0.778 0.583 0.222 1.0
P P45 1 0.278 0.722 0.083 1.0
P P46 1 0.417 0.778 0.222 1.0
P P47 1 0.583 0.417 0.222 1.0
O O48 1 0.847 0.822 0.282 1.0
O O49 1 0.549 0.322 0.782 1.0
O O50 1 0.373 0.144 0.627 1.0
O O51 1 0.299 0.701 0.997 1.0
O O52 1 0.873 0.356 0.127 1.0
O O53 1 0.782 0.322 0.347 1.0
O O54 1 0.451 0.678 0.218 1.0
O O55 1 0.503 0.201 0.497 1.0
O O56 1 0.322 0.347 0.782 1.0
O O57 1 0.299 0.003 0.701 1.0
O O58 1 0.497 0.799 0.503 1.0
O O59 1 0.997 0.299 0.701 1.0
O O60 1 0.127 0.356 0.644 1.0
O O61 1 0.653 0.451 0.218 1.0
O O62 1 0.178 0.951 0.718 1.0
O O63 1 0.003 0.997 0.701 1.0
O O64 1 0.049 0.822 0.847 1.0
O O65 1 0.799 0.503 0.497 1.0
O O66 1 0.049 0.282 0.822 1.0
O O67 1 0.653 0.678 0.451 1.0
O O68 1 0.356 0.127 0.873 1.0
O O69 1 0.822 0.049 0.282 1.0
O O70 1 0.322 0.782 0.549 1.0
O O71 1 0.178 0.718 0.153 1.0
O O72 1 0.951 0.153 0.718 1.0
O O73 1 0.373 0.856 0.144 1.0
O O74 1 0.299 0.997 0.003 1.0
O O75 1 0.718 0.951 0.153 1.0
O O76 1 0.549 0.782 0.347 1.0
O O77 1 0.951 0.718 0.178 1.0
O O78 1 0.497 0.201 0.799 1.0
O O79 1 0.127 0.873 0.356 1.0
O O80 1 0.822 0.847 0.049 1.0
O O81 1 0.997 0.701 0.003 1.0
O O82 1 0.627 0.856 0.373 1.0
O O83 1 0.153 0.951 0.178 1.0
O O84 1 0.503 0.497 0.799 1.0
O O85 1 0.451 0.218 0.653 1.0
O O86 1 0.701 0.997 0.299 1.0
O O87 1 0.951 0.178 0.153 1.0
O O88 1 0.153 0.718 0.951 1.0
O O89 1 0.856 0.373 0.627 1.0
O O90 1 0.322 0.549 0.347 1.0
O O91 1 0.153 0.178 0.718 1.0
O O92 1 0.750 0.750 0.250 1.0
O O93 1 0.144 0.856 0.627 1.0
O O94 1 0.799 0.201 0.503 1.0
O O95 1 0.178 0.153 0.951 1.0
O O96 1 0.356 0.873 0.644 1.0
O O97 1 0.497 0.503 0.201 1.0
O O98 1 0.201 0.799 0.497 1.0
O O99 1 0.250 0.250 0.750 1.0
O O100 1 0.003 0.701 0.299 1.0
O O101 1 0.627 0.373 0.144 1.0
O O102 1 0.549 0.347 0.322 1.0
O O103 1 0.282 0.049 0.847 1.0
O O104 1 0.250 0.750 0.750 1.0
O O105 1 0.701 0.003 0.997 1.0
O O106 1 0.782 0.549 0.322 1.0
O O107 1 0.822 0.282 0.847 1.0
O O108 1 0.218 0.451 0.678 1.0
O O109 1 0.678 0.653 0.218 1.0
O O110 1 0.644 0.873 0.127 1.0
O O111 1 0.282 0.822 0.049 1.0
O O112 1 0.282 0.847 0.822 1.0
O O113 1 0.144 0.627 0.373 1.0
O O114 1 0.653 0.218 0.678 1.0
O O115 1 0.644 0.356 0.873 1.0
O O116 1 0.347 0.782 0.322 1.0
O O117 1 0.144 0.373 0.856 1.0
O O118 1 0.356 0.644 0.127 1.0
O O119 1 0.644 0.127 0.356 1.0
O O120 1 0.201 0.503 0.799 1.0
O O121 1 0.250 0.750 0.250 1.0
O O122 1 0.627 0.144 0.856 1.0
O O123 1 0.373 0.627 0.856 1.0
O O124 1 0.750 0.250 0.250 1.0
O O125 1 0.347 0.322 0.549 1.0
O O126 1 0.503 0.799 0.201 1.0
O O127 1 0.799 0.497 0.201 1.0
O O128 1 0.718 0.178 0.951 1.0
O O129 1 0.678 0.451 0.653 1.0
O O130 1 0.218 0.653 0.451 1.0
O O131 1 0.873 0.644 0.356 1.0
O O132 1 0.678 0.218 0.451 1.0
O O133 1 0.847 0.049 0.822 1.0
O O134 1 0.347 0.549 0.782 1.0
O O135 1 0.201 0.497 0.503 1.0
O O136 1 0.003 0.299 0.997 1.0
O O137 1 0.856 0.144 0.373 1.0
O O138 1 0.782 0.347 0.549 1.0
O O139 1 0.750 0.250 0.750 1.0
O O140 1 0.127 0.644 0.873 1.0
O O141 1 0.997 0.003 0.299 1.0
O O142 1 0.451 0.653 0.678 1.0
O O143 1 0.049 0.847 0.282 1.0
O O144 1 0.701 0.299 0.003 1.0
O O145 1 0.873 0.127 0.644 1.0
O O146 1 0.718 0.153 0.178 1.0
O O147 1 0.218 0.678 0.653 1.0
O O148 1 0.847 0.282 0.049 1.0
O O149 1 0.856 0.627 0.144 1.0
[/CIF]
| true |
Li3Cr3NiO8 | 4.191558 | C2 | 5 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.838
_cell_length_b 5.852
_cell_length_c 5.918
_cell_angle_alpha 60.460
_cell_angle_beta 60.446
_cell_angle_gamma 60.077
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cr3NiO8
_chemical_formula_sum 'Li3 Cr3 Ni1 O8'
_cell_volume 144.005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.499 0.499 0.999 1.0
Cr Cr1 1 0.502 0.000 0.000 1.0
Cr Cr2 1 0.998 0.501 0.001 1.0
Li Li3 1 0.000 0.000 0.500 1.0
Li Li4 1 1.000 0.500 0.500 1.0
Li Li5 1 0.500 1.000 0.500 1.0
Ni Ni6 1 0.001 1.000 0.000 1.0
O O7 1 0.741 0.743 0.773 1.0
O O8 1 0.256 0.257 0.227 1.0
O O9 1 0.229 0.229 0.787 1.0
O O10 1 0.228 0.757 0.785 1.0
O O11 1 0.758 0.228 0.785 1.0
O O12 1 0.772 0.772 0.215 1.0
O O13 1 0.771 0.243 0.215 1.0
O O14 1 0.245 0.771 0.213 1.0
[/CIF]
| false |
Yb2P4O13 | 4.514895 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.842
_cell_length_b 6.842
_cell_length_c 12.861
_cell_angle_alpha 74.841
_cell_angle_beta 74.841
_cell_angle_gamma 60.348
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2P4O13
_chemical_formula_sum 'Yb4 P8 O26'
_cell_volume 498.701
_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
Yb Yb0 1 0.687 0.670 0.456 1.0
Yb Yb1 1 0.330 0.313 0.044 1.0
Yb Yb2 1 0.670 0.687 0.956 1.0
Yb Yb3 1 0.313 0.330 0.544 1.0
P P4 1 0.816 0.156 0.368 1.0
P P5 1 0.156 0.816 0.868 1.0
P P6 1 0.211 0.246 0.341 1.0
P P7 1 0.754 0.789 0.159 1.0
P P8 1 0.246 0.211 0.841 1.0
P P9 1 0.789 0.754 0.659 1.0
P P10 1 0.844 0.184 0.132 1.0
P P11 1 0.184 0.844 0.632 1.0
O O12 1 0.662 0.331 0.440 1.0
O O13 1 0.834 0.923 0.404 1.0
O O14 1 0.331 0.662 0.940 1.0
O O15 1 0.881 0.932 0.155 1.0
O O16 1 0.073 0.443 0.403 1.0
O O17 1 0.406 0.069 0.405 1.0
O O18 1 0.308 0.297 0.225 1.0
O O19 1 0.923 0.834 0.904 1.0
O O20 1 0.932 0.881 0.655 1.0
O O21 1 0.703 0.692 0.275 1.0
O O22 1 0.931 0.594 0.095 1.0
O O23 1 0.557 0.927 0.097 1.0
O O24 1 0.443 0.073 0.903 1.0
O O25 1 0.069 0.406 0.905 1.0
O O26 1 0.297 0.308 0.725 1.0
O O27 1 0.068 0.119 0.345 1.0
O O28 1 0.077 0.166 0.096 1.0
O O29 1 0.692 0.703 0.775 1.0
O O30 1 0.594 0.931 0.595 1.0
O O31 1 0.927 0.557 0.597 1.0
O O32 1 0.742 0.258 0.250 1.0
O O33 1 0.119 0.068 0.845 1.0
O O34 1 0.669 0.338 0.060 1.0
O O35 1 0.166 0.077 0.596 1.0
O O36 1 0.258 0.742 0.750 1.0
O O37 1 0.338 0.669 0.560 1.0
[/CIF]
| false |
Sn(S4I)4 | 2.036339 | Fdd2 | 43 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.599
_cell_length_b 13.990
_cell_length_c 13.093
_cell_angle_alpha 65.141
_cell_angle_beta 60.397
_cell_angle_gamma 54.462
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn(S4I)4
_chemical_formula_sum 'Sn2 S32 I8'
_cell_volume 1858.202
_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
Sn Sn0 1 0.008 0.992 0.992 1.0
Sn Sn1 1 0.258 0.242 0.242 1.0
S S2 1 0.838 0.092 0.591 1.0
S S3 1 0.647 0.177 0.449 1.0
S S4 1 0.370 0.864 0.533 1.0
S S5 1 0.812 0.605 0.722 1.0
S S6 1 0.328 0.743 0.516 1.0
S S7 1 0.516 0.783 0.576 1.0
S S8 1 0.802 0.147 0.426 1.0
S S9 1 0.734 0.837 0.922 1.0
S S10 1 0.727 0.449 0.177 1.0
S S11 1 0.126 0.576 0.783 1.0
S S12 1 0.717 0.018 0.880 1.0
S S13 1 0.749 0.772 0.080 1.0
S S14 1 0.862 0.722 0.605 1.0
S S15 1 0.478 0.591 0.092 1.0
S S16 1 0.645 0.438 0.388 1.0
S S17 1 0.659 0.772 0.412 1.0
S S18 1 0.386 0.880 0.018 1.0
S S19 1 0.528 0.388 0.438 1.0
S S20 1 0.232 0.533 0.864 1.0
S S21 1 0.507 0.922 0.837 1.0
S S22 1 0.170 0.850 0.501 1.0
S S23 1 0.824 0.625 0.448 1.0
S S24 1 0.103 0.448 0.625 1.0
S S25 1 0.674 0.124 0.734 1.0
S S26 1 0.467 0.734 0.124 1.0
S S27 1 0.413 0.516 0.743 1.0
S S28 1 0.158 0.412 0.772 1.0
S S29 1 0.400 0.080 0.772 1.0
S S30 1 0.801 0.523 0.603 1.0
S S31 1 0.625 0.426 0.147 1.0
S S32 1 0.073 0.603 0.523 1.0
S S33 1 0.478 0.501 0.850 1.0
I I34 1 0.193 0.769 0.022 1.0
I I35 1 0.257 0.445 0.218 1.0
I I36 1 0.016 0.022 0.769 1.0
I I37 1 0.805 0.993 0.170 1.0
I I38 1 0.481 0.057 0.234 1.0
I I39 1 0.228 0.234 0.057 1.0
I I40 1 0.080 0.218 0.445 1.0
I I41 1 0.032 0.170 0.993 1.0
[/CIF]
| false |
HC12N3F10 | 1.777226 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.417
_cell_length_b 10.332
_cell_length_c 13.128
_cell_angle_alpha 86.032
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HC12N3F10
_chemical_formula_sum 'H4 C48 N12 F40'
_cell_volume 1409.514
_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
H H0 1 0.947 0.483 0.093 1.0
H H1 1 0.053 0.517 0.907 1.0
H H2 1 0.447 0.517 0.407 1.0
H H3 1 0.553 0.483 0.593 1.0
C C4 1 0.949 0.794 0.060 1.0
C C5 1 0.051 0.206 0.940 1.0
C C6 1 0.449 0.206 0.440 1.0
C C7 1 0.551 0.794 0.560 1.0
C C8 1 0.403 0.629 0.046 1.0
C C9 1 0.597 0.371 0.954 1.0
C C10 1 0.903 0.371 0.454 1.0
C C11 1 0.097 0.629 0.546 1.0
C C12 1 0.819 0.989 0.077 1.0
C C13 1 0.181 0.011 0.923 1.0
C C14 1 0.319 0.011 0.423 1.0
C C15 1 0.681 0.989 0.577 1.0
C C16 1 0.841 0.466 0.391 1.0
C C17 1 0.159 0.534 0.609 1.0
C C18 1 0.341 0.534 0.109 1.0
C C19 1 0.659 0.466 0.891 1.0
C C20 1 0.484 0.717 0.090 1.0
C C21 1 0.516 0.283 0.910 1.0
C C22 1 0.984 0.283 0.410 1.0
C C23 1 0.016 0.717 0.590 1.0
C C24 1 0.856 0.994 0.179 1.0
C C25 1 0.144 0.006 0.821 1.0
C C26 1 0.356 0.006 0.321 1.0
C C27 1 0.644 0.994 0.679 1.0
C C28 1 0.502 0.711 0.196 1.0
C C29 1 0.498 0.289 0.804 1.0
C C30 1 0.002 0.289 0.304 1.0
C C31 1 0.998 0.711 0.696 1.0
C C32 1 0.938 0.382 0.239 1.0
C C33 1 0.062 0.618 0.761 1.0
C C34 1 0.438 0.618 0.261 1.0
C C35 1 0.562 0.382 0.739 1.0
C C36 1 0.940 0.900 0.221 1.0
C C37 1 0.060 0.100 0.779 1.0
C C38 1 0.440 0.100 0.279 1.0
C C39 1 0.560 0.900 0.721 1.0
C C40 1 0.985 0.803 0.163 1.0
C C41 1 0.015 0.197 0.837 1.0
C C42 1 0.485 0.197 0.337 1.0
C C43 1 0.515 0.803 0.663 1.0
C C44 1 0.865 0.891 0.018 1.0
C C45 1 0.135 0.109 0.982 1.0
C C46 1 0.365 0.109 0.482 1.0
C C47 1 0.635 0.891 0.518 1.0
C C48 1 0.858 0.470 0.285 1.0
C C49 1 0.142 0.530 0.715 1.0
C C50 1 0.358 0.530 0.215 1.0
C C51 1 0.642 0.470 0.785 1.0
N N52 1 0.954 0.393 0.133 1.0
N N53 1 0.046 0.607 0.867 1.0
N N54 1 0.454 0.607 0.367 1.0
N N55 1 0.546 0.393 0.633 1.0
N N56 1 0.988 0.289 0.085 1.0
N N57 1 0.012 0.711 0.915 1.0
N N58 1 0.488 0.711 0.415 1.0
N N59 1 0.512 0.289 0.585 1.0
N N60 1 0.992 0.686 0.010 1.0
N N61 1 0.009 0.314 0.990 1.0
N N62 1 0.491 0.314 0.490 1.0
N N63 1 0.508 0.686 0.510 1.0
F F64 1 0.764 0.553 0.433 1.0
F F65 1 0.236 0.447 0.567 1.0
F F66 1 0.264 0.447 0.067 1.0
F F67 1 0.736 0.553 0.933 1.0
F F68 1 0.310 0.913 0.265 1.0
F F69 1 0.690 0.087 0.735 1.0
F F70 1 0.810 0.087 0.235 1.0
F F71 1 0.190 0.913 0.765 1.0
F F72 1 0.238 0.921 0.465 1.0
F F73 1 0.762 0.079 0.535 1.0
F F74 1 0.738 0.079 0.035 1.0
F F75 1 0.262 0.921 0.965 1.0
F F76 1 0.795 0.562 0.227 1.0
F F77 1 0.205 0.438 0.773 1.0
F F78 1 0.295 0.438 0.273 1.0
F F79 1 0.705 0.562 0.727 1.0
F F80 1 0.979 0.905 0.319 1.0
F F81 1 0.021 0.095 0.681 1.0
F F82 1 0.479 0.095 0.181 1.0
F F83 1 0.521 0.905 0.819 1.0
F F84 1 0.587 0.794 0.232 1.0
F F85 1 0.413 0.206 0.768 1.0
F F86 1 0.087 0.206 0.268 1.0
F F87 1 0.913 0.794 0.732 1.0
F F88 1 0.566 0.287 0.293 1.0
F F89 1 0.434 0.713 0.707 1.0
F F90 1 0.066 0.713 0.207 1.0
F F91 1 0.934 0.287 0.793 1.0
F F92 1 0.614 0.365 0.056 1.0
F F93 1 0.386 0.635 0.944 1.0
F F94 1 0.114 0.635 0.444 1.0
F F95 1 0.886 0.365 0.556 1.0
F F96 1 0.547 0.807 0.031 1.0
F F97 1 0.453 0.193 0.969 1.0
F F98 1 0.047 0.193 0.469 1.0
F F99 1 0.953 0.807 0.531 1.0
F F100 1 0.679 0.890 0.422 1.0
F F101 1 0.321 0.110 0.578 1.0
F F102 1 0.179 0.110 0.078 1.0
F F103 1 0.821 0.890 0.922 1.0
[/CIF]
| true |
Bi2Te3 | 7.315389 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.051
_cell_length_b 11.051
_cell_length_c 11.051
_cell_angle_alpha 23.062
_cell_angle_beta 23.062
_cell_angle_gamma 23.062
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Te3
_chemical_formula_sum 'Bi2 Te3'
_cell_volume 181.767
_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
Bi Bi0 1 0.397 0.397 0.397 1.0
Bi Bi1 1 0.603 0.603 0.603 1.0
Te Te2 1 0.217 0.217 0.217 1.0
Te Te3 1 0.000 0.000 0.000 1.0
Te Te4 1 0.783 0.783 0.783 1.0
[/CIF]
| false |
LiMn2(SO4)3 | 2.885995 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.809
_cell_length_b 8.472
_cell_length_c 14.896
_cell_angle_alpha 56.979
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2(SO4)3
_chemical_formula_sum 'Li4 Mn8 S12 O48'
_cell_volume 932.124
_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 0.785 0.984 0.321 1.0
Li Li1 1 0.285 0.016 0.179 1.0
Li Li2 1 0.715 0.984 0.821 1.0
Li Li3 1 0.215 0.016 0.679 1.0
Mn Mn4 1 0.537 0.366 0.885 1.0
Mn Mn5 1 0.960 0.144 0.108 1.0
Mn Mn6 1 0.037 0.634 0.615 1.0
Mn Mn7 1 0.460 0.856 0.392 1.0
Mn Mn8 1 0.540 0.144 0.608 1.0
Mn Mn9 1 0.963 0.366 0.385 1.0
Mn Mn10 1 0.040 0.856 0.892 1.0
Mn Mn11 1 0.463 0.634 0.115 1.0
S S12 1 0.254 0.455 0.006 1.0
S S13 1 0.379 0.748 0.649 1.0
S S14 1 0.108 0.040 0.352 1.0
S S15 1 0.608 0.960 0.148 1.0
S S16 1 0.879 0.252 0.851 1.0
S S17 1 0.754 0.545 0.494 1.0
S S18 1 0.246 0.455 0.506 1.0
S S19 1 0.121 0.748 0.149 1.0
S S20 1 0.392 0.040 0.852 1.0
S S21 1 0.892 0.960 0.648 1.0
S S22 1 0.621 0.252 0.351 1.0
S S23 1 0.746 0.545 0.994 1.0
O O24 1 0.863 0.405 0.057 1.0
O O25 1 0.880 0.808 0.626 1.0
O O26 1 0.593 0.107 0.325 1.0
O O27 1 0.687 0.526 0.906 1.0
O O28 1 0.377 0.480 0.931 1.0
O O29 1 0.209 0.712 0.671 1.0
O O30 1 0.409 0.830 0.535 1.0
O O31 1 0.989 0.092 0.269 1.0
O O32 1 0.192 0.260 0.060 1.0
O O33 1 0.257 0.022 0.311 1.0
O O34 1 0.065 0.859 0.449 1.0
O O35 1 0.469 0.579 0.717 1.0
O O36 1 0.969 0.421 0.783 1.0
O O37 1 0.565 0.141 0.051 1.0
O O38 1 0.757 0.978 0.189 1.0
O O39 1 0.692 0.740 0.440 1.0
O O40 1 0.909 0.170 0.965 1.0
O O41 1 0.489 0.908 0.231 1.0
O O42 1 0.709 0.288 0.829 1.0
O O43 1 0.877 0.520 0.569 1.0
O O44 1 0.187 0.474 0.594 1.0
O O45 1 0.380 0.192 0.874 1.0
O O46 1 0.093 0.893 0.175 1.0
O O47 1 0.363 0.595 0.443 1.0
O O48 1 0.637 0.405 0.557 1.0
O O49 1 0.907 0.107 0.825 1.0
O O50 1 0.620 0.808 0.126 1.0
O O51 1 0.813 0.526 0.406 1.0
O O52 1 0.123 0.480 0.431 1.0
O O53 1 0.291 0.712 0.171 1.0
O O54 1 0.511 0.092 0.769 1.0
O O55 1 0.091 0.830 0.035 1.0
O O56 1 0.308 0.260 0.560 1.0
O O57 1 0.243 0.022 0.811 1.0
O O58 1 0.435 0.859 0.949 1.0
O O59 1 0.031 0.579 0.217 1.0
O O60 1 0.531 0.421 0.283 1.0
O O61 1 0.935 0.141 0.551 1.0
O O62 1 0.743 0.978 0.689 1.0
O O63 1 0.808 0.740 0.940 1.0
O O64 1 0.011 0.908 0.731 1.0
O O65 1 0.591 0.170 0.465 1.0
O O66 1 0.791 0.288 0.329 1.0
O O67 1 0.623 0.520 0.069 1.0
O O68 1 0.313 0.474 0.094 1.0
O O69 1 0.407 0.893 0.675 1.0
O O70 1 0.120 0.192 0.374 1.0
O O71 1 0.137 0.595 0.943 1.0
[/CIF]
| true |
Rb5Nb3OF18 | 3.540339 | I4cm | 108 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.877
_cell_length_b 11.877
_cell_length_c 11.877
_cell_angle_alpha 96.469
_cell_angle_beta 96.469
_cell_angle_gamma 140.774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb5Nb3OF18
_chemical_formula_sum 'Rb10 Nb6 O2 F36'
_cell_volume 998.131
_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 0.237 0.737 0.500 1.0
Rb Rb1 1 0.737 0.237 0.500 1.0
Rb Rb2 1 0.188 0.882 0.140 1.0
Rb Rb3 1 0.049 0.188 0.307 1.0
Rb Rb4 1 0.882 0.742 0.693 1.0
Rb Rb5 1 0.742 0.049 0.860 1.0
Rb Rb6 1 0.382 0.688 0.140 1.0
Rb Rb7 1 0.549 0.242 0.860 1.0
Rb Rb8 1 0.688 0.549 0.307 1.0
Rb Rb9 1 0.242 0.382 0.693 1.0
Nb Nb10 1 0.344 0.156 0.500 1.0
Nb Nb11 1 0.844 0.344 0.188 1.0
Nb Nb12 1 0.156 0.656 0.812 1.0
Nb Nb13 1 0.656 0.844 0.500 1.0
Nb Nb14 1 0.734 0.734 0.000 1.0
Nb Nb15 1 0.234 0.234 0.000 1.0
O O16 1 0.007 0.007 0.000 1.0
O O17 1 0.507 0.507 0.000 1.0
F F18 1 0.608 0.379 0.500 1.0
F F19 1 0.108 0.608 0.229 1.0
F F20 1 0.379 0.879 0.771 1.0
F F21 1 0.879 0.108 0.500 1.0
F F22 1 0.011 0.622 0.670 1.0
F F23 1 0.342 0.011 0.390 1.0
F F24 1 0.622 0.952 0.610 1.0
F F25 1 0.952 0.342 0.330 1.0
F F26 1 0.122 0.511 0.670 1.0
F F27 1 0.842 0.452 0.330 1.0
F F28 1 0.511 0.842 0.390 1.0
F F29 1 0.452 0.122 0.610 1.0
F F30 1 0.400 0.608 0.500 1.0
F F31 1 0.900 0.400 0.791 1.0
F F32 1 0.608 0.108 0.209 1.0
F F33 1 0.108 0.900 0.500 1.0
F F34 1 0.649 0.719 0.840 1.0
F F35 1 0.809 0.649 0.930 1.0
F F36 1 0.719 0.879 0.070 1.0
F F37 1 0.879 0.809 0.160 1.0
F F38 1 0.219 0.149 0.840 1.0
F F39 1 0.309 0.379 0.160 1.0
F F40 1 0.149 0.309 0.930 1.0
F F41 1 0.379 0.219 0.070 1.0
F F42 1 0.801 0.460 0.123 1.0
F F43 1 0.678 0.801 0.341 1.0
F F44 1 0.460 0.337 0.659 1.0
F F45 1 0.337 0.678 0.877 1.0
F F46 1 0.960 0.301 0.123 1.0
F F47 1 0.178 0.837 0.877 1.0
F F48 1 0.301 0.178 0.341 1.0
F F49 1 0.837 0.960 0.659 1.0
F F50 1 0.660 0.679 0.500 1.0
F F51 1 0.160 0.660 0.981 1.0
F F52 1 0.679 0.179 0.019 1.0
F F53 1 0.179 0.160 0.500 1.0
[/CIF]
| false |
Ta2NbPt | 1.335576 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.627
_cell_length_b 10.627
_cell_length_c 10.627
_cell_angle_alpha 127.241
_cell_angle_beta 117.545
_cell_angle_gamma 86.123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2NbPt
_chemical_formula_sum 'Ta2 Nb1 Pt1'
_cell_volume 808.012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.000 0.245 0.245 1.0
Ta Ta1 1 0.000 0.755 0.755 1.0
Nb Nb2 1 0.000 0.000 0.000 1.0
Pt Pt3 1 0.000 0.500 0.500 1.0
[/CIF]
| false |