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 |
|---|---|---|---|---|---|
RbMg14Co | 2.115315 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.544
_cell_length_b 6.416
_cell_length_c 10.396
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 119.352
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMg14Co
_chemical_formula_sum 'Rb1 Mg14 Co1'
_cell_volume 380.471
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.117 0.809 0.125 1.0
Mg Mg1 1 0.165 0.333 0.625 1.0
Mg Mg2 1 0.175 0.837 0.625 1.0
Mg Mg3 1 0.617 0.317 0.125 1.0
Mg Mg4 1 0.666 0.327 0.625 1.0
Mg Mg5 1 0.617 0.800 0.125 1.0
Mg Mg6 1 0.666 0.839 0.625 1.0
Mg Mg7 1 0.342 0.182 0.380 1.0
Mg Mg8 1 0.342 0.182 0.870 1.0
Mg Mg9 1 0.342 0.660 0.380 1.0
Mg Mg10 1 0.342 0.660 0.870 1.0
Mg Mg11 1 0.860 0.180 0.346 1.0
Mg Mg12 1 0.860 0.180 0.904 1.0
Mg Mg13 1 0.827 0.663 0.398 1.0
Mg Mg14 1 0.827 0.663 0.852 1.0
Co Co15 1 0.236 0.368 0.125 1.0
[/CIF]
| false |
BeMo3 | 8.617302 | Pm-3n | 223 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.854
_cell_length_b 4.854
_cell_length_c 4.854
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeMo3
_chemical_formula_sum 'Be2 Mo6'
_cell_volume 114.398
_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
Be Be0 1 0.000 0.000 0.000 1.0
Be Be1 1 0.500 0.500 0.500 1.0
Mo Mo2 1 0.250 0.000 0.500 1.0
Mo Mo3 1 0.750 0.000 0.500 1.0
Mo Mo4 1 0.000 0.500 0.250 1.0
Mo Mo5 1 0.000 0.500 0.750 1.0
Mo Mo6 1 0.500 0.750 0.000 1.0
Mo Mo7 1 0.500 0.250 0.000 1.0
[/CIF]
| false |
La4TiO8 | 5.195564 | P4/mbm | 127 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.465
_cell_length_b 13.465
_cell_length_c 7.737
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4TiO8
_chemical_formula_sum 'La24 Ti6 O48'
_cell_volume 1402.725
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.259 0.758 0.000 1.0
La La1 1 0.742 0.241 0.000 1.0
La La2 1 0.758 0.742 0.000 1.0
La La3 1 0.241 0.259 0.000 1.0
La La4 1 0.199 0.021 0.274 1.0
La La5 1 0.801 0.979 0.726 1.0
La La6 1 0.801 0.979 0.274 1.0
La La7 1 0.021 0.801 0.274 1.0
La La8 1 0.699 0.479 0.726 1.0
La La9 1 0.199 0.021 0.726 1.0
La La10 1 0.979 0.199 0.726 1.0
La La11 1 0.301 0.521 0.274 1.0
La La12 1 0.979 0.199 0.274 1.0
La La13 1 0.301 0.521 0.726 1.0
La La14 1 0.021 0.801 0.726 1.0
La La15 1 0.699 0.479 0.274 1.0
La La16 1 0.521 0.699 0.726 1.0
La La17 1 0.479 0.301 0.274 1.0
La La18 1 0.479 0.301 0.726 1.0
La La19 1 0.521 0.699 0.274 1.0
La La20 1 0.723 0.223 0.500 1.0
La La21 1 0.277 0.777 0.500 1.0
La La22 1 0.223 0.277 0.500 1.0
La La23 1 0.777 0.723 0.500 1.0
Ti Ti24 1 0.000 0.000 0.000 1.0
Ti Ti25 1 0.500 0.500 0.000 1.0
Ti Ti26 1 0.570 0.070 0.000 1.0
Ti Ti27 1 0.430 0.930 0.000 1.0
Ti Ti28 1 0.070 0.430 0.000 1.0
Ti Ti29 1 0.930 0.570 0.000 1.0
O O30 1 0.124 0.095 0.000 1.0
O O31 1 0.876 0.905 0.000 1.0
O O32 1 0.095 0.876 0.000 1.0
O O33 1 0.624 0.405 0.000 1.0
O O34 1 0.905 0.124 0.000 1.0
O O35 1 0.376 0.595 0.000 1.0
O O36 1 0.595 0.624 0.000 1.0
O O37 1 0.405 0.376 0.000 1.0
O O38 1 0.000 0.000 0.246 1.0
O O39 1 0.000 0.000 0.754 1.0
O O40 1 0.500 0.500 0.754 1.0
O O41 1 0.500 0.500 0.246 1.0
O O42 1 0.500 0.000 0.166 1.0
O O43 1 0.500 0.000 0.834 1.0
O O44 1 0.000 0.500 0.166 1.0
O O45 1 0.000 0.500 0.834 1.0
O O46 1 0.204 0.704 0.252 1.0
O O47 1 0.796 0.296 0.748 1.0
O O48 1 0.796 0.296 0.252 1.0
O O49 1 0.704 0.796 0.252 1.0
O O50 1 0.704 0.796 0.748 1.0
O O51 1 0.204 0.704 0.748 1.0
O O52 1 0.296 0.204 0.748 1.0
O O53 1 0.296 0.204 0.252 1.0
O O54 1 0.141 0.112 0.500 1.0
O O55 1 0.859 0.888 0.500 1.0
O O56 1 0.112 0.859 0.500 1.0
O O57 1 0.641 0.388 0.500 1.0
O O58 1 0.888 0.141 0.500 1.0
O O59 1 0.359 0.612 0.500 1.0
O O60 1 0.612 0.641 0.500 1.0
O O61 1 0.388 0.359 0.500 1.0
O O62 1 0.045 0.285 0.500 1.0
O O63 1 0.955 0.715 0.500 1.0
O O64 1 0.285 0.955 0.500 1.0
O O65 1 0.545 0.215 0.500 1.0
O O66 1 0.715 0.045 0.500 1.0
O O67 1 0.455 0.785 0.500 1.0
O O68 1 0.785 0.545 0.500 1.0
O O69 1 0.215 0.455 0.500 1.0
O O70 1 0.296 0.944 0.000 1.0
O O71 1 0.704 0.056 0.000 1.0
O O72 1 0.944 0.704 0.000 1.0
O O73 1 0.796 0.556 0.000 1.0
O O74 1 0.056 0.296 0.000 1.0
O O75 1 0.204 0.444 0.000 1.0
O O76 1 0.444 0.796 0.000 1.0
O O77 1 0.556 0.204 0.000 1.0
[/CIF]
| true |
ScV(TeO4)2 | 4.420738 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.195
_cell_length_b 8.232
_cell_length_c 16.889
_cell_angle_alpha 94.724
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScV(TeO4)2
_chemical_formula_sum 'Sc4 V4 Te8 O32'
_cell_volume 719.836
_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
Sc Sc0 1 0.728 0.340 0.327 1.0
Sc Sc1 1 0.772 0.840 0.827 1.0
Sc Sc2 1 0.272 0.660 0.673 1.0
Sc Sc3 1 0.228 0.160 0.173 1.0
V V4 1 0.210 0.146 0.428 1.0
V V5 1 0.290 0.646 0.928 1.0
V V6 1 0.790 0.854 0.572 1.0
V V7 1 0.710 0.354 0.072 1.0
Te Te8 1 0.249 0.556 0.223 1.0
Te Te9 1 0.251 0.056 0.723 1.0
Te Te10 1 0.751 0.444 0.777 1.0
Te Te11 1 0.749 0.944 0.277 1.0
Te Te12 1 0.855 0.364 0.569 1.0
Te Te13 1 0.645 0.864 0.069 1.0
Te Te14 1 0.145 0.636 0.431 1.0
Te Te15 1 0.355 0.136 0.931 1.0
O O16 1 0.539 0.531 0.287 1.0
O O17 1 0.961 0.031 0.787 1.0
O O18 1 0.461 0.469 0.713 1.0
O O19 1 0.039 0.969 0.213 1.0
O O20 1 0.067 0.361 0.248 1.0
O O21 1 0.433 0.861 0.748 1.0
O O22 1 0.933 0.639 0.752 1.0
O O23 1 0.567 0.139 0.252 1.0
O O24 1 0.097 0.198 0.530 1.0
O O25 1 0.403 0.698 0.030 1.0
O O26 1 0.903 0.802 0.470 1.0
O O27 1 0.597 0.302 0.970 1.0
O O28 1 0.922 0.318 0.678 1.0
O O29 1 0.578 0.818 0.178 1.0
O O30 1 0.078 0.682 0.322 1.0
O O31 1 0.422 0.182 0.822 1.0
O O32 1 0.097 0.539 0.573 1.0
O O33 1 0.403 0.039 0.073 1.0
O O34 1 0.903 0.461 0.427 1.0
O O35 1 0.597 0.961 0.927 1.0
O O36 1 0.938 0.127 0.361 1.0
O O37 1 0.562 0.627 0.861 1.0
O O38 1 0.062 0.873 0.639 1.0
O O39 1 0.438 0.373 0.139 1.0
O O40 1 0.421 0.297 0.404 1.0
O O41 1 0.079 0.797 0.904 1.0
O O42 1 0.579 0.703 0.596 1.0
O O43 1 0.921 0.203 0.096 1.0
O O44 1 0.363 0.970 0.421 1.0
O O45 1 0.137 0.470 0.921 1.0
O O46 1 0.637 0.030 0.579 1.0
O O47 1 0.863 0.530 0.079 1.0
[/CIF]
| false |
TiCo3O8 | 3.998174 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.753
_cell_length_b 5.753
_cell_length_c 6.092
_cell_angle_alpha 61.873
_cell_angle_beta 61.868
_cell_angle_gamma 60.019
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCo3O8
_chemical_formula_sum 'Ti1 Co3 O8'
_cell_volume 146.469
_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 0.500 0.500 0.000 1.0
Co Co1 1 0.000 0.500 0.000 1.0
Co Co2 1 0.500 0.000 0.000 1.0
O O3 1 0.271 0.271 0.186 1.0
O O4 1 0.729 0.729 0.814 1.0
O O5 1 0.284 0.765 0.186 1.0
O O6 1 0.765 0.765 0.186 1.0
O O7 1 0.765 0.284 0.186 1.0
O O8 1 0.235 0.716 0.814 1.0
O O9 1 0.235 0.235 0.814 1.0
O O10 1 0.716 0.235 0.814 1.0
Ti Ti11 1 1.000 0.000 1.000 1.0
[/CIF]
| false |
Mg14MnV | 2.151257 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.285
_cell_length_b 6.316
_cell_length_c 10.033
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.162
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14MnV
_chemical_formula_sum 'Mg14 Mn1 V1'
_cell_volume 344.379
_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 0.168 0.334 0.625 1.0
Mg Mg1 1 0.169 0.834 0.625 1.0
Mg Mg2 1 0.664 0.333 0.125 1.0
Mg Mg3 1 0.666 0.333 0.625 1.0
Mg Mg4 1 0.664 0.831 0.125 1.0
Mg Mg5 1 0.666 0.833 0.625 1.0
Mg Mg6 1 0.327 0.164 0.364 1.0
Mg Mg7 1 0.327 0.164 0.886 1.0
Mg Mg8 1 0.327 0.663 0.364 1.0
Mg Mg9 1 0.327 0.663 0.886 1.0
Mg Mg10 1 0.840 0.170 0.369 1.0
Mg Mg11 1 0.840 0.170 0.881 1.0
Mg Mg12 1 0.839 0.670 0.371 1.0
Mg Mg13 1 0.839 0.670 0.879 1.0
Mn Mn14 1 0.170 0.335 0.125 1.0
V V15 1 0.167 0.834 0.125 1.0
[/CIF]
| false |
Li5Fe5Si7O24 | 2.501179 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.864
_cell_length_b 7.946
_cell_length_c 9.505
_cell_angle_alpha 89.036
_cell_angle_beta 89.682
_cell_angle_gamma 89.510
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Fe5Si7O24
_chemical_formula_sum 'Li5 Fe5 Si7 O24'
_cell_volume 593.870
_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 0.307 0.582 0.734 1.0
Li Li1 1 0.741 0.497 0.256 1.0
Li Li2 1 0.528 0.255 0.278 1.0
Li Li3 1 0.021 0.237 0.981 1.0
Li Li4 1 0.240 0.005 0.003 1.0
Fe Fe5 1 0.183 0.615 0.001 1.0
Fe Fe6 1 0.831 0.380 0.527 1.0
Fe Fe7 1 0.115 0.323 0.258 1.0
Fe Fe8 1 0.622 0.180 0.001 1.0
Fe Fe9 1 0.335 0.124 0.729 1.0
Si Si10 1 0.076 0.907 0.246 1.0
Si Si11 1 0.674 0.879 0.246 1.0
Si Si12 1 0.373 0.827 0.472 1.0
Si Si13 1 0.890 0.675 0.767 1.0
Si Si14 1 0.602 0.592 0.007 1.0
Si Si15 1 0.414 0.428 0.493 1.0
Si Si16 1 0.920 0.073 0.761 1.0
O O17 1 0.377 0.946 0.607 1.0
O O18 1 0.876 0.872 0.290 1.0
O O19 1 0.870 0.878 0.740 1.0
O O20 1 0.549 0.849 0.380 1.0
O O21 1 0.200 0.862 0.380 1.0
O O22 1 0.140 0.804 0.108 1.0
O O23 1 0.646 0.714 0.144 1.0
O O24 1 0.749 0.622 0.890 1.0
O O25 1 0.084 0.632 0.820 1.0
O O26 1 0.367 0.628 0.527 1.0
O O27 1 0.416 0.622 0.938 1.0
O O28 1 0.852 0.575 0.626 1.0
O O29 1 0.107 0.417 0.075 1.0
O O30 1 0.609 0.400 0.437 1.0
O O31 1 0.620 0.404 0.083 1.0
O O32 1 0.930 0.409 0.349 1.0
O O33 1 0.316 0.350 0.359 1.0
O O34 1 0.368 0.341 0.645 1.0
O O35 1 0.883 0.179 0.619 1.0
O O36 1 0.820 0.153 0.898 1.0
O O37 1 0.434 0.105 0.909 1.0
O O38 1 0.104 0.100 0.187 1.0
O O39 1 0.117 0.094 0.819 1.0
O O40 1 0.621 0.060 0.178 1.0
[/CIF]
| false |
Nd2S3 | 5.369768 | I-42d | 122 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.325
_cell_length_b 8.603
_cell_length_c 8.603
_cell_angle_alpha 89.999
_cell_angle_beta 54.687
_cell_angle_gamma 54.687
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2S3
_chemical_formula_sum 'Nd16 S24'
_cell_volume 951.660
_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
Nd Nd0 1 0.994 0.397 0.249 1.0
Nd Nd1 1 0.086 0.621 0.371 1.0
Nd Nd2 1 0.167 0.250 0.630 1.0
Nd Nd3 1 0.247 0.879 0.129 1.0
Nd Nd4 1 0.339 0.381 0.251 1.0
Nd Nd5 1 0.339 0.103 0.733 1.0
Nd Nd6 1 0.167 0.750 0.870 1.0
Nd Nd7 1 0.494 0.267 0.619 1.0
Nd Nd8 1 0.667 0.370 0.250 1.0
Nd Nd9 1 0.586 0.871 0.121 1.0
Nd Nd10 1 0.494 0.749 0.897 1.0
Nd Nd11 1 0.667 0.130 0.750 1.0
Nd Nd12 1 0.747 0.629 0.379 1.0
Nd Nd13 1 0.839 0.233 0.603 1.0
Nd Nd14 1 0.994 0.119 0.767 1.0
Nd Nd15 1 0.839 0.751 0.881 1.0
S S16 1 0.127 0.486 0.991 1.0
S S17 1 0.050 0.353 0.495 1.0
S S18 1 0.284 0.147 0.145 1.0
S S19 1 0.050 0.998 0.355 1.0
S S20 1 0.284 0.502 0.005 1.0
S S21 1 0.127 0.631 0.626 1.0
S S22 1 0.206 0.869 0.509 1.0
S S23 1 0.450 0.496 0.996 1.0
S S24 1 0.384 0.345 0.505 1.0
S S25 1 0.206 0.014 0.874 1.0
S S26 1 0.384 0.004 0.345 1.0
S S27 1 0.627 0.126 0.131 1.0
S S28 1 0.627 0.491 0.986 1.0
S S29 1 0.450 0.655 0.655 1.0
S S30 1 0.550 0.855 0.498 1.0
S S31 1 0.784 0.505 0.002 1.0
S S32 1 0.706 0.374 0.514 1.0
S S33 1 0.550 0.995 0.853 1.0
S S34 1 0.950 0.155 0.155 1.0
S S35 1 0.706 0.009 0.369 1.0
S S36 1 0.950 0.496 0.996 1.0
S S37 1 0.784 0.645 0.647 1.0
S S38 1 0.884 0.845 0.504 1.0
S S39 1 0.884 0.005 0.845 1.0
[/CIF]
| false |
Li32Ti13Cr3O48 | 3.377349 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.085
_cell_length_b 8.833
_cell_length_c 19.631
_cell_angle_alpha 98.327
_cell_angle_beta 94.709
_cell_angle_gamma 89.819
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li32Ti13Cr3O48
_chemical_formula_sum 'Li32 Ti13 Cr3 O48'
_cell_volume 869.440
_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 0.989 0.168 0.250 1.0
Li Li1 1 0.874 0.373 0.375 1.0
Li Li2 1 0.752 0.249 0.999 1.0
Li Li3 1 0.743 0.921 1.000 1.0
Li Li4 1 0.990 0.169 0.750 1.0
Li Li5 1 0.756 0.580 0.500 1.0
Li Li6 1 0.876 0.373 0.875 1.0
Li Li7 1 0.755 0.248 0.500 1.0
Li Li8 1 0.743 0.920 0.500 1.0
Li Li9 1 0.625 0.125 0.125 1.0
Li Li10 1 0.757 0.580 1.000 1.0
Li Li11 1 0.509 0.332 0.250 1.0
Li Li12 1 0.626 0.125 0.625 1.0
Li Li13 1 0.503 1.000 0.250 1.0
Li Li14 1 0.490 0.668 0.249 1.0
Li Li15 1 0.505 0.332 0.750 1.0
Li Li16 1 0.374 0.875 0.375 1.0
Li Li17 1 0.506 0.998 0.751 1.0
Li Li18 1 0.251 0.749 0.000 1.0
Li Li19 1 0.490 0.669 0.750 1.0
Li Li20 1 0.243 0.421 0.001 1.0
Li Li21 1 0.376 0.876 0.875 1.0
Li Li22 1 0.252 0.080 0.500 1.0
Li Li23 1 0.251 0.750 0.500 1.0
Li Li24 1 0.125 0.625 0.125 1.0
Li Li25 1 0.243 0.421 0.501 1.0
Li Li26 1 0.009 0.833 0.251 1.0
Li Li27 1 0.254 0.080 0.999 1.0
Li Li28 1 0.126 0.624 0.625 1.0
Li Li29 1 1.000 0.500 0.250 1.0
Li Li30 1 0.008 0.833 0.751 1.0
Li Li31 1 0.002 0.499 0.749 1.0
Ti Ti32 1 0.879 0.711 0.377 1.0
Ti Ti33 1 0.868 0.710 0.873 1.0
Ti Ti34 1 0.627 0.791 0.125 1.0
Ti Ti35 1 0.624 0.459 0.125 1.0
Ti Ti36 1 0.623 0.791 0.625 1.0
Ti Ti37 1 0.627 0.459 0.627 1.0
Ti Ti38 1 0.380 0.541 0.375 1.0
Ti Ti39 1 0.372 0.208 0.373 1.0
Ti Ti40 1 0.373 0.541 0.875 1.0
Ti Ti41 1 0.375 0.209 0.877 1.0
Ti Ti42 1 0.124 0.959 0.125 1.0
Ti Ti43 1 0.127 0.291 0.125 1.0
Ti Ti44 1 0.119 0.960 0.623 1.0
Cr Cr45 1 0.871 0.040 0.375 1.0
Cr Cr46 1 0.880 0.041 0.875 1.0
Cr Cr47 1 0.131 0.290 0.625 1.0
O O48 1 0.963 0.107 0.069 1.0
O O49 1 0.929 0.785 0.068 1.0
O O50 1 0.928 0.427 0.067 1.0
O O51 1 0.960 0.106 0.568 1.0
O O52 1 0.821 0.965 0.182 1.0
O O53 1 0.822 0.323 0.183 1.0
O O54 1 0.930 0.785 0.568 1.0
O O55 1 0.930 0.425 0.568 1.0
O O56 1 0.787 0.644 0.182 1.0
O O57 1 0.715 0.862 0.319 1.0
O O58 1 0.822 0.966 0.682 1.0
O O59 1 0.825 0.321 0.682 1.0
O O60 1 0.677 0.536 0.318 1.0
O O61 1 0.674 0.178 0.317 1.0
O O62 1 0.786 0.643 0.682 1.0
O O63 1 0.710 0.856 0.818 1.0
O O64 1 0.463 0.607 0.068 1.0
O O65 1 0.571 0.716 0.432 1.0
O O66 1 0.581 0.071 0.432 1.0
O O67 1 0.679 0.535 0.818 1.0
O O68 1 0.680 0.175 0.818 1.0
O O69 1 0.427 0.927 0.067 1.0
O O70 1 0.429 0.285 0.068 1.0
O O71 1 0.535 0.393 0.432 1.0
O O72 1 0.465 0.606 0.568 1.0
O O73 1 0.572 0.716 0.932 1.0
O O74 1 0.576 0.071 0.932 1.0
O O75 1 0.323 0.823 0.183 1.0
O O76 1 0.321 0.465 0.182 1.0
O O77 1 0.428 0.928 0.567 1.0
O O78 1 0.420 0.283 0.569 1.0
O O79 1 0.537 0.393 0.932 1.0
O O80 1 0.287 0.143 0.182 1.0
O O81 1 0.213 0.356 0.318 1.0
O O82 1 0.324 0.824 0.683 1.0
O O83 1 0.324 0.466 0.682 1.0
O O84 1 0.177 0.677 0.317 1.0
O O85 1 0.174 0.033 0.319 1.0
O O86 1 0.285 0.149 0.681 1.0
O O87 1 0.215 0.356 0.818 1.0
O O88 1 0.071 0.573 0.433 1.0
O O89 1 0.068 0.212 0.431 1.0
O O90 1 0.178 0.678 0.817 1.0
O O91 1 0.171 0.033 0.819 1.0
O O92 1 0.040 0.893 0.432 1.0
O O93 1 0.073 0.574 0.933 1.0
O O94 1 0.073 0.216 0.931 1.0
O O95 1 0.035 0.899 0.931 1.0
[/CIF]
| true |
Ba6Mg(IrO3)6 | 8.583161 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.850
_cell_length_b 5.950
_cell_length_c 15.032
_cell_angle_alpha 93.254
_cell_angle_beta 88.711
_cell_angle_gamma 122.010
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba6Mg(IrO3)6
_chemical_formula_sum 'Ba6 Mg1 Ir6 O18'
_cell_volume 442.949
_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 0.009 0.974 0.759 1.0
Ba Ba1 1 0.965 0.022 0.243 1.0
Ba Ba2 1 0.328 0.651 0.908 1.0
Ba Ba3 1 0.365 0.621 0.610 1.0
Ba Ba4 1 0.651 0.348 0.087 1.0
Ba Ba5 1 0.610 0.386 0.365 1.0
Mg Mg6 1 0.735 0.156 0.498 1.0
Ir Ir7 1 0.988 0.001 0.001 1.0
Ir Ir8 1 0.023 0.960 0.506 1.0
Ir Ir9 1 0.316 0.683 0.150 1.0
Ir Ir10 1 0.296 0.666 0.342 1.0
Ir Ir11 1 0.656 0.314 0.852 1.0
Ir Ir12 1 0.695 0.325 0.664 1.0
O O13 1 0.054 0.316 0.418 1.0
O O14 1 0.684 0.919 0.087 1.0
O O15 1 0.951 0.685 0.598 1.0
O O16 1 0.302 0.091 0.918 1.0
O O17 1 0.150 0.884 0.097 1.0
O O18 1 0.109 0.837 0.396 1.0
O O19 1 0.823 0.114 0.907 1.0
O O20 1 0.902 0.142 0.610 1.0
O O21 1 0.601 0.790 0.453 1.0
O O22 1 0.192 0.380 0.053 1.0
O O23 1 0.433 0.182 0.547 1.0
O O24 1 0.802 0.628 0.944 1.0
O O25 1 0.522 0.461 0.757 1.0
O O26 1 0.452 0.524 0.237 1.0
O O27 1 0.524 0.028 0.751 1.0
O O28 1 0.969 0.478 0.766 1.0
O O29 1 0.463 0.964 0.253 1.0
O O30 1 0.013 0.523 0.241 1.0
[/CIF]
| false |
Sr2DyWO6 | 6.911938 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.942
_cell_length_b 5.942
_cell_length_c 5.942
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DyWO6
_chemical_formula_sum 'Sr2 Dy1 W1 O6'
_cell_volume 148.368
_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 0.250 0.250 0.250 1.0
Sr Sr1 1 0.750 0.750 0.750 1.0
Dy Dy2 1 0.000 0.000 0.000 1.0
W W3 1 0.500 0.500 0.500 1.0
O O4 1 0.737 0.263 0.263 1.0
O O5 1 0.263 0.737 0.737 1.0
O O6 1 0.737 0.263 0.737 1.0
O O7 1 0.263 0.737 0.263 1.0
O O8 1 0.737 0.737 0.263 1.0
O O9 1 0.263 0.263 0.737 1.0
[/CIF]
| false |
Na10Ca4Nb4Si7S5O48 | 2.763356 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.541
_cell_length_b 9.293
_cell_length_c 22.818
_cell_angle_alpha 89.825
_cell_angle_beta 90.896
_cell_angle_gamma 120.094
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na10Ca4Nb4Si7S5O48
_chemical_formula_sum 'Na30 Ca12 Nb12 Si21 S15 O144'
_cell_volume 3401.286
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.323 0.027 0.251 1.0
Na Na1 1 0.821 0.027 0.241 1.0
Na Na2 1 0.173 0.327 0.254 1.0
Na Na3 1 0.674 0.332 0.254 1.0
Na Na4 1 0.827 0.624 0.750 1.0
Na Na5 1 0.499 0.362 0.738 1.0
Na Na6 1 0.176 0.015 0.754 1.0
Na Na7 1 0.671 0.020 0.755 1.0
Na Na8 1 0.664 0.965 0.072 1.0
Na Na9 1 0.833 0.697 0.071 1.0
Na Na10 1 0.008 0.350 0.086 1.0
Na Na11 1 0.497 0.703 0.908 1.0
Na Na12 1 0.997 0.698 0.911 1.0
Na Na13 1 0.163 0.301 0.905 1.0
Na Na14 1 0.502 0.298 0.412 1.0
Na Na15 1 0.001 0.297 0.412 1.0
Na Na16 1 0.163 0.025 0.406 1.0
Na Na17 1 0.662 0.024 0.406 1.0
Na Na18 1 0.988 0.003 0.497 1.0
Na Na19 1 0.489 0.003 0.497 1.0
Na Na20 1 0.997 0.978 0.991 1.0
Na Na21 1 0.493 0.992 0.990 1.0
Na Na22 1 0.336 0.369 0.820 1.0
Na Na23 1 0.835 0.347 0.828 1.0
Na Na24 1 0.344 0.343 0.323 1.0
Na Na25 1 0.844 0.343 0.323 1.0
Na Na26 1 0.151 0.686 0.165 1.0
Na Na27 1 0.647 0.666 0.161 1.0
Na Na28 1 0.147 0.617 0.664 1.0
Na Na29 1 0.653 0.640 0.660 1.0
Ca Ca30 1 0.998 0.996 0.352 1.0
Ca Ca31 1 0.497 0.996 0.352 1.0
Ca Ca32 1 0.997 0.999 0.851 1.0
Ca Ca33 1 0.500 0.999 0.852 1.0
Ca Ca34 1 0.337 0.348 0.683 1.0
Ca Ca35 1 0.840 0.340 0.683 1.0
Ca Ca36 1 0.339 0.339 0.183 1.0
Ca Ca37 1 0.837 0.335 0.184 1.0
Ca Ca38 1 0.172 0.684 0.020 1.0
Ca Ca39 1 0.666 0.665 0.017 1.0
Ca Ca40 1 0.167 0.657 0.522 1.0
Ca Ca41 1 0.666 0.655 0.522 1.0
Nb Nb42 1 0.011 0.017 0.648 1.0
Nb Nb43 1 0.507 0.010 0.647 1.0
Nb Nb44 1 0.008 0.007 0.146 1.0
Nb Nb45 1 0.505 0.999 0.150 1.0
Nb Nb46 1 0.337 0.345 0.977 1.0
Nb Nb47 1 0.838 0.335 0.979 1.0
Nb Nb48 1 0.335 0.327 0.481 1.0
Nb Nb49 1 0.835 0.325 0.480 1.0
Nb Nb50 1 0.170 0.666 0.314 1.0
Nb Nb51 1 0.671 0.666 0.313 1.0
Nb Nb52 1 0.174 0.678 0.812 1.0
Nb Nb53 1 0.672 0.677 0.816 1.0
Si Si54 1 0.148 0.990 0.255 1.0
Si Si55 1 0.648 0.989 0.256 1.0
Si Si56 1 0.006 0.304 0.253 1.0
Si Si57 1 0.504 0.303 0.253 1.0
Si Si58 1 0.150 0.309 0.756 1.0
Si Si59 1 0.649 0.307 0.753 1.0
Si Si60 1 0.005 0.707 0.753 1.0
Si Si61 1 0.504 0.706 0.754 1.0
Si Si62 1 0.481 0.321 0.590 1.0
Si Si63 1 0.983 0.322 0.587 1.0
Si Si64 1 0.481 0.640 0.085 1.0
Si Si65 1 0.983 0.637 0.084 1.0
Si Si66 1 0.837 0.037 0.088 1.0
Si Si67 1 0.313 0.666 0.921 1.0
Si Si68 1 0.815 0.658 0.922 1.0
Si Si69 1 0.169 0.964 0.918 1.0
Si Si70 1 0.672 0.974 0.921 1.0
Si Si71 1 0.313 0.962 0.421 1.0
Si Si72 1 0.813 0.961 0.421 1.0
Si Si73 1 0.171 0.374 0.419 1.0
Si Si74 1 0.671 0.374 0.419 1.0
S S75 1 0.348 0.710 0.248 1.0
S S76 1 0.848 0.710 0.247 1.0
S S77 1 0.349 0.987 0.747 1.0
S S78 1 0.848 0.987 0.748 1.0
S S79 1 0.183 0.046 0.583 1.0
S S80 1 0.681 0.043 0.584 1.0
S S81 1 0.344 0.640 0.582 1.0
S S82 1 0.843 0.638 0.585 1.0
S S83 1 0.343 0.049 0.085 1.0
S S84 1 0.182 0.321 0.083 1.0
S S85 1 0.681 0.317 0.084 1.0
S S86 1 0.019 0.384 0.917 1.0
S S87 1 0.515 0.379 0.915 1.0
S S88 1 0.018 0.650 0.416 1.0
S S89 1 0.518 0.650 0.416 1.0
O O90 1 0.110 0.012 0.313 1.0
O O91 1 0.605 0.004 0.313 1.0
O O92 1 0.394 0.773 0.302 1.0
O O93 1 0.896 0.777 0.301 1.0
O O94 1 0.495 0.204 0.313 1.0
O O95 1 0.998 0.204 0.311 1.0
O O96 1 0.108 0.212 0.814 1.0
O O97 1 0.602 0.186 0.804 1.0
O O98 1 0.495 0.780 0.814 1.0
O O99 1 0.995 0.788 0.812 1.0
O O100 1 0.397 0.018 0.801 1.0
O O101 1 0.895 0.020 0.803 1.0
O O102 1 0.394 0.970 0.696 1.0
O O103 1 0.893 0.969 0.697 1.0
O O104 1 0.082 0.195 0.697 1.0
O O105 1 0.583 0.197 0.692 1.0
O O106 1 0.016 0.845 0.696 1.0
O O107 1 0.514 0.842 0.697 1.0
O O108 1 0.395 0.818 0.197 1.0
O O109 1 0.891 0.813 0.195 1.0
O O110 1 0.018 0.195 0.195 1.0
O O111 1 0.514 0.185 0.197 1.0
O O112 1 0.083 0.976 0.196 1.0
O O113 1 0.583 0.973 0.196 1.0
O O114 1 0.438 0.321 0.649 1.0
O O115 1 0.933 0.318 0.642 1.0
O O116 1 0.228 0.120 0.637 1.0
O O117 1 0.724 0.119 0.639 1.0
O O118 1 0.334 0.552 0.637 1.0
O O119 1 0.833 0.554 0.641 1.0
O O120 1 0.435 0.544 0.142 1.0
O O121 1 0.932 0.533 0.138 1.0
O O122 1 0.333 0.115 0.141 1.0
O O123 1 0.817 0.105 0.146 1.0
O O124 1 0.226 0.337 0.138 1.0
O O125 1 0.724 0.339 0.141 1.0
O O126 1 0.228 0.308 0.031 1.0
O O127 1 0.728 0.295 0.035 1.0
O O128 1 0.418 0.528 0.025 1.0
O O129 1 0.920 0.536 0.023 1.0
O O130 1 0.349 0.160 0.035 1.0
O O131 1 0.851 0.178 0.032 1.0
O O132 1 0.227 0.155 0.531 1.0
O O133 1 0.727 0.153 0.532 1.0
O O134 1 0.349 0.539 0.531 1.0
O O135 1 0.847 0.533 0.535 1.0
O O136 1 0.415 0.309 0.531 1.0
O O137 1 0.918 0.308 0.526 1.0
O O138 1 0.263 0.647 0.977 1.0
O O139 1 0.773 0.659 0.982 1.0
O O140 1 0.062 0.446 0.974 1.0
O O141 1 0.561 0.446 0.968 1.0
O O142 1 0.138 0.828 0.967 1.0
O O143 1 0.657 0.865 0.978 1.0
O O144 1 0.261 0.870 0.475 1.0
O O145 1 0.761 0.869 0.476 1.0
O O146 1 0.139 0.452 0.466 1.0
O O147 1 0.638 0.451 0.466 1.0
O O148 1 0.064 0.678 0.470 1.0
O O149 1 0.565 0.679 0.470 1.0
O O150 1 0.064 0.628 0.364 1.0
O O151 1 0.563 0.627 0.364 1.0
O O152 1 0.252 0.866 0.358 1.0
O O153 1 0.751 0.863 0.359 1.0
O O154 1 0.185 0.501 0.356 1.0
O O155 1 0.685 0.500 0.356 1.0
O O156 1 0.065 0.498 0.867 1.0
O O157 1 0.560 0.489 0.862 1.0
O O158 1 0.185 0.871 0.856 1.0
O O159 1 0.682 0.860 0.862 1.0
O O160 1 0.250 0.642 0.861 1.0
O O161 1 0.751 0.643 0.863 1.0
O O162 1 0.001 0.785 0.406 1.0
O O163 1 0.500 0.784 0.406 1.0
O O164 1 0.408 0.007 0.418 1.0
O O165 1 0.908 0.007 0.417 1.0
O O166 1 0.099 0.181 0.412 1.0
O O167 1 0.600 0.181 0.412 1.0
O O168 1 0.003 0.215 0.908 1.0
O O169 1 0.493 0.207 0.906 1.0
O O170 1 0.099 0.019 0.912 1.0
O O171 1 0.594 0.002 0.914 1.0
O O172 1 0.407 0.810 0.917 1.0
O O173 1 0.909 0.810 0.916 1.0
O O174 1 0.481 0.136 0.590 1.0
O O175 1 0.984 0.137 0.590 1.0
O O176 1 0.099 0.042 0.585 1.0
O O177 1 0.596 0.036 0.584 1.0
O O178 1 0.426 0.802 0.583 1.0
O O179 1 0.924 0.801 0.584 1.0
O O180 1 0.484 0.830 0.090 1.0
O O181 1 0.985 0.823 0.090 1.0
O O182 1 0.424 0.045 0.087 1.0
O O183 1 0.929 0.043 0.092 1.0
O O184 1 0.099 0.155 0.083 1.0
O O185 1 0.598 0.151 0.086 1.0
O O186 1 0.328 0.120 0.740 1.0
O O187 1 0.820 0.108 0.740 1.0
O O188 1 0.236 0.312 0.746 1.0
O O189 1 0.741 0.335 0.745 1.0
O O190 1 0.433 0.514 0.748 1.0
O O191 1 0.924 0.527 0.747 1.0
O O192 1 0.321 0.533 0.241 1.0
O O193 1 0.822 0.533 0.241 1.0
O O194 1 0.423 0.321 0.247 1.0
O O195 1 0.925 0.325 0.248 1.0
O O196 1 0.239 0.151 0.246 1.0
O O197 1 0.737 0.156 0.250 1.0
O O198 1 0.314 0.475 0.923 1.0
O O199 1 0.819 0.478 0.923 1.0
O O200 1 0.433 0.385 0.916 1.0
O O201 1 0.935 0.381 0.918 1.0
O O202 1 0.261 0.144 0.931 1.0
O O203 1 0.764 0.153 0.925 1.0
O O204 1 0.316 0.156 0.425 1.0
O O205 1 0.814 0.153 0.424 1.0
O O206 1 0.262 0.377 0.429 1.0
O O207 1 0.762 0.379 0.430 1.0
O O208 1 0.435 0.484 0.418 1.0
O O209 1 0.935 0.485 0.417 1.0
O O210 1 0.161 0.452 0.077 1.0
O O211 1 0.665 0.453 0.076 1.0
O O212 1 0.072 0.647 0.083 1.0
O O213 1 0.575 0.680 0.081 1.0
O O214 1 0.273 0.879 0.079 1.0
O O215 1 0.763 0.848 0.080 1.0
O O216 1 0.166 0.876 0.576 1.0
O O217 1 0.666 0.875 0.577 1.0
O O218 1 0.275 0.671 0.575 1.0
O O219 1 0.773 0.667 0.577 1.0
O O220 1 0.075 0.474 0.583 1.0
O O221 1 0.572 0.476 0.584 1.0
O O222 1 0.154 0.816 0.256 1.0
O O223 1 0.655 0.817 0.256 1.0
O O224 1 0.269 0.723 0.249 1.0
O O225 1 0.768 0.720 0.250 1.0
O O226 1 0.098 0.487 0.254 1.0
O O227 1 0.596 0.484 0.254 1.0
O O228 1 0.154 0.493 0.758 1.0
O O229 1 0.649 0.487 0.757 1.0
O O230 1 0.096 0.708 0.755 1.0
O O231 1 0.598 0.713 0.756 1.0
O O232 1 0.266 0.824 0.750 1.0
O O233 1 0.768 0.814 0.752 1.0
[/CIF]
| true |
KGa | 2.452327 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.528
_cell_length_b 6.841
_cell_length_c 9.514
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGa
_chemical_formula_sum 'K4 Ga4'
_cell_volume 294.744
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.250 0.381 0.677 1.0
K K1 1 0.250 0.119 0.177 1.0
K K2 1 0.750 0.619 0.323 1.0
K K3 1 0.750 0.881 0.823 1.0
Ga Ga4 1 0.250 0.569 0.023 1.0
Ga Ga5 1 0.250 0.931 0.523 1.0
Ga Ga6 1 0.750 0.431 0.977 1.0
Ga Ga7 1 0.750 0.069 0.477 1.0
[/CIF]
| false |
TiVO4 | 4.285388 | Cmmm | 65 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.003
_cell_length_b 4.583
_cell_length_c 4.583
_cell_angle_alpha 90.323
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiVO4
_chemical_formula_sum 'Ti1 V1 O4'
_cell_volume 63.086
_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
O O0 1 1.000 0.699 0.699 1.0
O O1 1 1.000 0.301 0.301 1.0
O O2 1 0.500 0.804 0.196 1.0
O O3 1 0.500 0.196 0.804 1.0
Ti Ti4 1 0.500 0.500 0.500 1.0
V V5 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
Rb2Ta15O32 | 8.8768 | R-3 | 148 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.801
_cell_length_b 12.801
_cell_length_c 12.801
_cell_angle_alpha 35.605
_cell_angle_beta 35.605
_cell_angle_gamma 35.605
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Ta15O32
_chemical_formula_sum 'Rb2 Ta15 O32'
_cell_volume 635.485
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.140 0.140 0.140 1.0
Rb Rb1 1 0.860 0.860 0.860 1.0
Ta Ta2 1 0.500 0.500 0.500 1.0
Ta Ta3 1 0.700 0.026 0.571 1.0
Ta Ta4 1 0.026 0.571 0.700 1.0
Ta Ta5 1 0.571 0.700 0.026 1.0
Ta Ta6 1 0.300 0.974 0.429 1.0
Ta Ta7 1 0.974 0.429 0.300 1.0
Ta Ta8 1 0.429 0.300 0.974 1.0
Ta Ta9 1 0.054 0.815 0.228 1.0
Ta Ta10 1 0.815 0.228 0.054 1.0
Ta Ta11 1 0.228 0.054 0.815 1.0
Ta Ta12 1 0.946 0.185 0.772 1.0
Ta Ta13 1 0.185 0.772 0.946 1.0
Ta Ta14 1 0.772 0.946 0.185 1.0
Ta Ta15 1 0.362 0.362 0.362 1.0
Ta Ta16 1 0.638 0.638 0.638 1.0
O O17 1 0.467 0.674 0.262 1.0
O O18 1 0.674 0.262 0.467 1.0
O O19 1 0.262 0.467 0.674 1.0
O O20 1 0.533 0.326 0.738 1.0
O O21 1 0.326 0.738 0.533 1.0
O O22 1 0.738 0.533 0.326 1.0
O O23 1 0.967 0.848 0.554 1.0
O O24 1 0.848 0.554 0.967 1.0
O O25 1 0.554 0.967 0.848 1.0
O O26 1 0.033 0.152 0.446 1.0
O O27 1 0.152 0.446 0.033 1.0
O O28 1 0.446 0.033 0.152 1.0
O O29 1 0.736 0.736 0.736 1.0
O O30 1 0.264 0.264 0.264 1.0
O O31 1 0.859 0.040 0.299 1.0
O O32 1 0.040 0.299 0.859 1.0
O O33 1 0.299 0.859 0.040 1.0
O O34 1 0.570 0.169 0.260 1.0
O O35 1 0.260 0.570 0.169 1.0
O O36 1 0.169 0.260 0.570 1.0
O O37 1 0.430 0.831 0.740 1.0
O O38 1 0.740 0.430 0.831 1.0
O O39 1 0.831 0.740 0.430 1.0
O O40 1 0.543 0.844 0.430 1.0
O O41 1 0.430 0.543 0.844 1.0
O O42 1 0.844 0.430 0.543 1.0
O O43 1 0.457 0.156 0.570 1.0
O O44 1 0.570 0.457 0.156 1.0
O O45 1 0.156 0.570 0.457 1.0
O O46 1 0.701 0.141 0.960 1.0
O O47 1 0.960 0.701 0.141 1.0
O O48 1 0.141 0.960 0.701 1.0
[/CIF]
| false |
V(CoN)4 | 7.00412 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.865
_cell_length_b 4.932
_cell_length_c 7.527
_cell_angle_alpha 73.391
_cell_angle_beta 82.092
_cell_angle_gamma 70.006
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(CoN)4
_chemical_formula_sum 'V2 Co8 N8'
_cell_volume 162.495
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.718 0.858 0.773 1.0
V V1 1 0.282 0.142 0.227 1.0
Co Co2 1 0.755 0.610 0.213 1.0
Co Co3 1 0.245 0.390 0.787 1.0
Co Co4 1 0.745 0.263 0.953 1.0
Co Co5 1 0.255 0.737 0.047 1.0
Co Co6 1 0.743 0.457 0.598 1.0
Co Co7 1 0.257 0.543 0.402 1.0
Co Co8 1 0.253 0.958 0.603 1.0
Co Co9 1 0.747 0.042 0.397 1.0
N N10 1 0.991 0.716 0.589 1.0
N N11 1 0.009 0.284 0.411 1.0
N N12 1 0.857 0.847 0.998 1.0
N N13 1 0.143 0.153 0.002 1.0
N N14 1 0.463 0.630 0.813 1.0
N N15 1 0.537 0.370 0.187 1.0
N N16 1 0.507 0.795 0.401 1.0
N N17 1 0.493 0.205 0.599 1.0
[/CIF]
| false |
CaOs3 | 15.217666 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.782
_cell_length_b 5.782
_cell_length_c 4.603
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaOs3
_chemical_formula_sum 'Ca2 Os6'
_cell_volume 133.293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.333 0.667 0.750 1.0
Ca Ca1 1 0.667 0.333 0.250 1.0
Os Os2 1 0.157 0.314 0.250 1.0
Os Os3 1 0.686 0.843 0.250 1.0
Os Os4 1 0.157 0.843 0.250 1.0
Os Os5 1 0.843 0.686 0.750 1.0
Os Os6 1 0.314 0.157 0.750 1.0
Os Os7 1 0.843 0.157 0.750 1.0
[/CIF]
| false |
La2(GeIr)3 | 10.287634 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.861
_cell_length_b 2.861
_cell_length_c 21.142
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2(GeIr)3
_chemical_formula_sum 'La2 Ge3 Ir3'
_cell_volume 173.094
_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 0.500 0.500 0.764 1.0
La La1 1 0.500 0.500 0.236 1.0
Ge Ge2 1 0.500 0.500 0.387 1.0
Ge Ge3 1 0.500 0.500 0.613 1.0
Ge Ge4 1 0.500 0.500 0.000 1.0
Ir Ir5 1 0.500 0.500 0.116 1.0
Ir Ir6 1 0.500 0.500 0.884 1.0
Ir Ir7 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Li(LuGe)4 | 8.854511 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.958
_cell_length_b 7.515
_cell_length_c 14.308
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(LuGe)4
_chemical_formula_sum 'Li4 Lu16 Ge16'
_cell_volume 748.170
_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 0.163 0.522 0.750 1.0
Li Li1 1 0.837 0.478 0.250 1.0
Li Li2 1 0.337 0.022 0.250 1.0
Li Li3 1 0.663 0.978 0.750 1.0
Lu Lu4 1 0.330 0.175 0.627 1.0
Lu Lu5 1 0.670 0.825 0.373 1.0
Lu Lu6 1 0.170 0.675 0.373 1.0
Lu Lu7 1 0.670 0.825 0.127 1.0
Lu Lu8 1 0.830 0.325 0.627 1.0
Lu Lu9 1 0.330 0.175 0.873 1.0
Lu Lu10 1 0.830 0.325 0.873 1.0
Lu Lu11 1 0.170 0.675 0.127 1.0
Lu Lu12 1 0.014 0.187 0.097 1.0
Lu Lu13 1 0.986 0.813 0.903 1.0
Lu Lu14 1 0.486 0.687 0.903 1.0
Lu Lu15 1 0.986 0.813 0.597 1.0
Lu Lu16 1 0.514 0.313 0.097 1.0
Lu Lu17 1 0.014 0.187 0.403 1.0
Lu Lu18 1 0.514 0.313 0.403 1.0
Lu Lu19 1 0.486 0.687 0.597 1.0
Ge Ge20 1 0.018 0.090 0.750 1.0
Ge Ge21 1 0.982 0.910 0.250 1.0
Ge Ge22 1 0.482 0.590 0.250 1.0
Ge Ge23 1 0.518 0.410 0.750 1.0
Ge Ge24 1 0.286 0.862 0.750 1.0
Ge Ge25 1 0.714 0.138 0.250 1.0
Ge Ge26 1 0.214 0.362 0.250 1.0
Ge Ge27 1 0.786 0.638 0.750 1.0
Ge Ge28 1 0.171 0.466 0.537 1.0
Ge Ge29 1 0.829 0.534 0.463 1.0
Ge Ge30 1 0.329 0.966 0.463 1.0
Ge Ge31 1 0.829 0.534 0.037 1.0
Ge Ge32 1 0.671 0.034 0.537 1.0
Ge Ge33 1 0.171 0.466 0.963 1.0
Ge Ge34 1 0.671 0.034 0.963 1.0
Ge Ge35 1 0.329 0.966 0.037 1.0
[/CIF]
| false |
K3FeS3 | 2.299793 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.545
_cell_length_b 7.721
_cell_length_c 10.122
_cell_angle_alpha 52.502
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3FeS3
_chemical_formula_sum 'K12 Fe4 S12'
_cell_volume 777.881
_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 0.920 0.647 0.609 1.0
K K1 1 0.420 0.353 0.891 1.0
K K2 1 0.080 0.353 0.391 1.0
K K3 1 0.580 0.647 0.109 1.0
K K4 1 0.629 0.620 0.524 1.0
K K5 1 0.129 0.380 0.976 1.0
K K6 1 0.371 0.380 0.476 1.0
K K7 1 0.871 0.620 0.024 1.0
K K8 1 0.810 0.133 0.579 1.0
K K9 1 0.310 0.867 0.921 1.0
K K10 1 0.190 0.867 0.421 1.0
K K11 1 0.690 0.133 0.079 1.0
Fe Fe12 1 0.558 0.937 0.662 1.0
Fe Fe13 1 0.058 0.063 0.838 1.0
Fe Fe14 1 0.442 0.063 0.338 1.0
Fe Fe15 1 0.942 0.937 0.162 1.0
S S16 1 0.110 0.852 0.120 1.0
S S17 1 0.610 0.148 0.380 1.0
S S18 1 0.890 0.148 0.880 1.0
S S19 1 0.390 0.852 0.620 1.0
S S20 1 0.047 0.874 0.739 1.0
S S21 1 0.547 0.126 0.761 1.0
S S22 1 0.953 0.126 0.261 1.0
S S23 1 0.453 0.874 0.239 1.0
S S24 1 0.670 0.651 0.813 1.0
S S25 1 0.170 0.349 0.687 1.0
S S26 1 0.330 0.349 0.187 1.0
S S27 1 0.830 0.651 0.313 1.0
[/CIF]
| false |
Nb5Si3 | 6.896529 | P6_3/mcm | 193 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.583
_cell_length_b 7.583
_cell_length_c 5.306
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Si3
_chemical_formula_sum 'Nb10 Si6'
_cell_volume 264.273
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.749 0.749 0.250 1.0
Nb Nb1 1 0.000 0.251 0.250 1.0
Nb Nb2 1 0.749 0.000 0.750 1.0
Nb Nb3 1 0.333 0.667 0.000 1.0
Nb Nb4 1 0.251 0.000 0.250 1.0
Nb Nb5 1 0.667 0.333 0.000 1.0
Nb Nb6 1 0.000 0.749 0.750 1.0
Nb Nb7 1 0.333 0.667 0.500 1.0
Nb Nb8 1 0.251 0.251 0.750 1.0
Nb Nb9 1 0.667 0.333 0.500 1.0
Si Si10 1 0.607 0.607 0.750 1.0
Si Si11 1 0.393 0.000 0.750 1.0
Si Si12 1 0.607 0.000 0.250 1.0
Si Si13 1 0.000 0.393 0.750 1.0
Si Si14 1 0.393 0.393 0.250 1.0
Si Si15 1 0.000 0.607 0.250 1.0
[/CIF]
| false |
AgH12C4S2N5O3 | 1.846405 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.388
_cell_length_b 10.388
_cell_length_c 18.932
_cell_angle_alpha 89.207
_cell_angle_beta 89.207
_cell_angle_gamma 38.074
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgH12C4S2N5O3
_chemical_formula_sum 'Ag4 H48 C16 S8 N20 O12'
_cell_volume 1259.675
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.805 0.195 0.250 1.0
Ag Ag1 1 0.195 0.805 0.750 1.0
Ag Ag2 1 0.307 0.693 0.250 1.0
Ag Ag3 1 0.693 0.307 0.750 1.0
H H4 1 0.499 0.181 0.425 1.0
H H5 1 0.819 0.501 0.075 1.0
H H6 1 0.501 0.819 0.575 1.0
H H7 1 0.181 0.499 0.925 1.0
H H8 1 0.256 0.498 0.472 1.0
H H9 1 0.502 0.744 0.028 1.0
H H10 1 0.744 0.502 0.528 1.0
H H11 1 0.498 0.256 0.972 1.0
H H12 1 0.692 0.096 0.368 1.0
H H13 1 0.904 0.308 0.132 1.0
H H14 1 0.308 0.904 0.632 1.0
H H15 1 0.096 0.692 0.868 1.0
H H16 1 0.964 0.697 0.087 1.0
H H17 1 0.303 0.036 0.413 1.0
H H18 1 0.036 0.303 0.913 1.0
H H19 1 0.697 0.964 0.587 1.0
H H20 1 0.633 0.964 0.125 1.0
H H21 1 0.036 0.367 0.375 1.0
H H22 1 0.367 0.036 0.875 1.0
H H23 1 0.964 0.633 0.625 1.0
H H24 1 0.164 0.617 0.135 1.0
H H25 1 0.383 0.836 0.365 1.0
H H26 1 0.836 0.383 0.865 1.0
H H27 1 0.617 0.164 0.635 1.0
H H28 1 0.270 0.758 0.474 1.0
H H29 1 0.242 0.730 0.026 1.0
H H30 1 0.730 0.242 0.526 1.0
H H31 1 0.758 0.270 0.974 1.0
H H32 1 0.119 0.839 0.398 1.0
H H33 1 0.161 0.881 0.102 1.0
H H34 1 0.881 0.161 0.602 1.0
H H35 1 0.839 0.119 0.898 1.0
H H36 1 0.042 0.838 0.483 1.0
H H37 1 0.162 0.958 0.017 1.0
H H38 1 0.958 0.162 0.517 1.0
H H39 1 0.838 0.042 0.983 1.0
H H40 1 0.491 0.223 0.241 1.0
H H41 1 0.777 0.509 0.259 1.0
H H42 1 0.509 0.777 0.759 1.0
H H43 1 0.223 0.491 0.741 1.0
H H44 1 0.546 0.023 0.274 1.0
H H45 1 0.977 0.454 0.226 1.0
H H46 1 0.454 0.977 0.726 1.0
H H47 1 0.023 0.546 0.774 1.0
H H48 1 0.368 0.184 0.202 1.0
H H49 1 0.816 0.632 0.298 1.0
H H50 1 0.632 0.816 0.798 1.0
H H51 1 0.184 0.368 0.702 1.0
C C52 1 0.468 0.399 0.401 1.0
C C53 1 0.601 0.532 0.099 1.0
C C54 1 0.532 0.601 0.599 1.0
C C55 1 0.399 0.468 0.901 1.0
C C56 1 0.176 0.756 0.449 1.0
C C57 1 0.244 0.824 0.051 1.0
C C58 1 0.824 0.244 0.551 1.0
C C59 1 0.756 0.176 0.949 1.0
C C60 1 0.877 0.839 0.182 1.0
C C61 1 0.161 0.123 0.318 1.0
C C62 1 0.123 0.161 0.818 1.0
C C63 1 0.839 0.877 0.682 1.0
C C64 1 0.512 0.106 0.226 1.0
C C65 1 0.894 0.488 0.274 1.0
C C66 1 0.488 0.894 0.774 1.0
C C67 1 0.106 0.512 0.726 1.0
S S68 1 0.568 0.452 0.355 1.0
S S69 1 0.548 0.432 0.145 1.0
S S70 1 0.432 0.548 0.645 1.0
S S71 1 0.452 0.568 0.855 1.0
S S72 1 0.958 0.841 0.261 1.0
S S73 1 0.159 0.042 0.239 1.0
S S74 1 0.042 0.159 0.739 1.0
S S75 1 0.841 0.958 0.761 1.0
N N76 1 0.296 0.545 0.440 1.0
N N77 1 0.455 0.704 0.060 1.0
N N78 1 0.704 0.455 0.560 1.0
N N79 1 0.545 0.296 0.940 1.0
N N80 1 0.566 0.208 0.400 1.0
N N81 1 0.792 0.434 0.100 1.0
N N82 1 0.434 0.792 0.600 1.0
N N83 1 0.208 0.566 0.900 1.0
N N84 1 0.677 0.962 0.174 1.0
N N85 1 0.038 0.323 0.326 1.0
N N86 1 0.323 0.038 0.826 1.0
N N87 1 0.962 0.677 0.674 1.0
N N88 1 0.011 0.713 0.129 1.0
N N89 1 0.287 0.989 0.371 1.0
N N90 1 0.989 0.287 0.871 1.0
N N91 1 0.713 0.011 0.629 1.0
N N92 1 0.272 0.238 0.021 1.0
N N93 1 0.762 0.728 0.479 1.0
N N94 1 0.728 0.762 0.979 1.0
N N95 1 0.238 0.272 0.521 1.0
O O96 1 0.378 0.247 0.045 1.0
O O97 1 0.753 0.622 0.455 1.0
O O98 1 0.622 0.753 0.955 1.0
O O99 1 0.247 0.378 0.545 1.0
O O100 1 0.204 0.300 0.957 1.0
O O101 1 0.700 0.796 0.543 1.0
O O102 1 0.796 0.700 0.043 1.0
O O103 1 0.300 0.204 0.457 1.0
O O104 1 0.234 0.170 0.057 1.0
O O105 1 0.830 0.766 0.443 1.0
O O106 1 0.766 0.830 0.943 1.0
O O107 1 0.170 0.234 0.557 1.0
[/CIF]
| true |
Dy(CrSi)2 | 6.761285 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.002
_cell_length_b 6.002
_cell_length_c 6.002
_cell_angle_alpha 142.598
_cell_angle_beta 142.598
_cell_angle_gamma 53.929
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(CrSi)2
_chemical_formula_sum 'Dy1 Cr2 Si2'
_cell_volume 79.245
_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
Cr Cr1 1 0.750 0.250 0.500 1.0
Cr Cr2 1 0.250 0.750 0.500 1.0
Si Si3 1 0.385 0.385 0.000 1.0
Si Si4 1 0.615 0.615 0.000 1.0
[/CIF]
| false |
Na15Mg7Nb5Si9(SO8)9 | 2.793447 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.025
_cell_length_b 9.002
_cell_length_c 22.563
_cell_angle_alpha 89.773
_cell_angle_beta 90.401
_cell_angle_gamma 119.914
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na15Mg7Nb5Si9(SO8)9
_chemical_formula_sum 'Na15 Mg7 Nb5 Si9 S9 O72'
_cell_volume 1588.836
_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 0.631 0.004 0.236 1.0
Na Na1 1 0.995 0.647 0.250 1.0
Na Na2 1 0.652 0.640 0.756 1.0
Na Na3 1 0.343 0.996 0.743 1.0
Na Na4 1 0.977 0.689 0.912 1.0
Na Na5 1 0.701 0.011 0.920 1.0
Na Na6 1 0.316 0.301 0.919 1.0
Na Na7 1 0.306 0.019 0.411 1.0
Na Na8 1 0.704 0.678 0.406 1.0
Na Na9 1 0.017 0.016 0.498 1.0
Na Na10 1 0.998 0.001 0.992 1.0
Na Na11 1 0.697 0.354 0.827 1.0
Na Na12 1 0.643 0.334 0.321 1.0
Na Na13 1 0.351 0.674 0.154 1.0
Na Na14 1 0.305 0.655 0.663 1.0
Mg Mg15 1 0.009 0.997 0.353 1.0
Mg Mg16 1 0.997 0.993 0.852 1.0
Mg Mg17 1 0.008 0.995 0.649 1.0
Mg Mg18 1 0.681 0.340 0.684 1.0
Mg Mg19 1 0.649 0.325 0.186 1.0
Mg Mg20 1 0.343 0.676 0.018 1.0
Mg Mg21 1 0.324 0.660 0.519 1.0
Nb Nb22 1 0.991 0.985 0.146 1.0
Nb Nb23 1 0.666 0.322 0.979 1.0
Nb Nb24 1 0.671 0.342 0.479 1.0
Nb Nb25 1 0.327 0.655 0.312 1.0
Nb Nb26 1 0.321 0.665 0.820 1.0
Si Si27 1 0.297 0.007 0.255 1.0
Si Si28 1 0.705 0.702 0.254 1.0
Si Si29 1 0.999 0.703 0.750 1.0
Si Si30 1 0.661 0.034 0.090 1.0
Si Si31 1 0.625 0.668 0.918 1.0
Si Si32 1 0.044 0.372 0.923 1.0
Si Si33 1 0.326 0.956 0.920 1.0
Si Si34 1 0.320 0.370 0.422 1.0
Si Si35 1 0.047 0.670 0.420 1.0
S S36 1 0.004 0.287 0.250 1.0
S S37 1 0.291 0.296 0.748 1.0
S S38 1 0.706 0.000 0.748 1.0
S S39 1 0.960 0.329 0.585 1.0
S S40 1 0.377 0.042 0.585 1.0
S S41 1 0.666 0.630 0.585 1.0
S S42 1 0.958 0.621 0.086 1.0
S S43 1 0.372 0.331 0.084 1.0
S S44 1 0.621 0.958 0.418 1.0
O O45 1 0.213 0.020 0.315 1.0
O O46 1 0.812 0.795 0.312 1.0
O O47 1 0.981 0.184 0.303 1.0
O O48 1 0.213 0.201 0.803 1.0
O O49 1 0.976 0.785 0.810 1.0
O O50 1 0.800 0.023 0.804 1.0
O O51 1 0.795 0.982 0.697 1.0
O O52 1 0.186 0.216 0.695 1.0
O O53 1 0.052 0.836 0.694 1.0
O O54 1 0.806 0.836 0.195 1.0
O O55 1 0.027 0.208 0.196 1.0
O O56 1 0.164 0.976 0.197 1.0
O O57 1 0.873 0.344 0.638 1.0
O O58 1 0.477 0.131 0.638 1.0
O O59 1 0.647 0.523 0.637 1.0
O O60 1 0.870 0.527 0.139 1.0
O O61 1 0.661 0.135 0.147 1.0
O O62 1 0.477 0.349 0.136 1.0
O O63 1 0.455 0.310 0.028 1.0
O O64 1 0.851 0.542 0.031 1.0
O O65 1 0.686 0.163 0.029 1.0
O O66 1 0.476 0.151 0.530 1.0
O O67 1 0.681 0.532 0.529 1.0
O O68 1 0.848 0.316 0.531 1.0
O O69 1 0.536 0.709 0.970 1.0
O O70 1 0.167 0.454 0.978 1.0
O O71 1 0.280 0.827 0.973 1.0
O O72 1 0.545 0.853 0.470 1.0
O O73 1 0.325 0.475 0.478 1.0
O O74 1 0.179 0.716 0.472 1.0
O O75 1 0.134 0.635 0.358 1.0
O O76 1 0.510 0.880 0.363 1.0
O O77 1 0.367 0.500 0.361 1.0
O O78 1 0.133 0.506 0.864 1.0
O O79 1 0.371 0.872 0.859 1.0
O O80 1 0.504 0.627 0.855 1.0
O O81 1 0.997 0.819 0.413 1.0
O O82 1 0.794 0.988 0.410 1.0
O O83 1 0.165 0.180 0.414 1.0
O O84 1 0.002 0.182 0.907 1.0
O O85 1 0.181 0.006 0.908 1.0
O O86 1 0.817 0.826 0.909 1.0
O O87 1 0.971 0.171 0.585 1.0
O O88 1 0.210 0.033 0.583 1.0
O O89 1 0.825 0.797 0.585 1.0
O O90 1 0.973 0.800 0.088 1.0
O O91 1 0.849 0.028 0.091 1.0
O O92 1 0.200 0.167 0.088 1.0
O O93 1 0.665 0.142 0.742 1.0
O O94 1 0.464 0.310 0.743 1.0
O O95 1 0.828 0.514 0.743 1.0
O O96 1 0.697 0.522 0.243 1.0
O O97 1 0.862 0.322 0.245 1.0
O O98 1 0.492 0.157 0.247 1.0
O O99 1 0.633 0.486 0.926 1.0
O O100 1 0.856 0.371 0.927 1.0
O O101 1 0.513 0.143 0.925 1.0
O O102 1 0.626 0.130 0.423 1.0
O O103 1 0.507 0.354 0.426 1.0
O O104 1 0.852 0.487 0.428 1.0
O O105 1 0.346 0.478 0.079 1.0
O O106 1 0.128 0.642 0.082 1.0
O O107 1 0.502 0.847 0.082 1.0
O O108 1 0.364 0.872 0.581 1.0
O O109 1 0.514 0.648 0.578 1.0
O O110 1 0.129 0.485 0.580 1.0
O O111 1 0.302 0.818 0.257 1.0
O O112 1 0.517 0.696 0.257 1.0
O O113 1 0.167 0.463 0.254 1.0
O O114 1 0.324 0.479 0.751 1.0
O O115 1 0.181 0.684 0.756 1.0
O O116 1 0.532 0.833 0.751 1.0
[/CIF]
| true |
Nb4NiS8 | 4.871844 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.713
_cell_length_b 6.713
_cell_length_c 11.998
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4NiS8
_chemical_formula_sum 'Nb8 Ni2 S16'
_cell_volume 468.210
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 1.000 0.000 0.250 1.0
Nb Nb1 1 0.000 0.000 0.750 1.0
Nb Nb2 1 0.507 0.014 0.250 1.0
Nb Nb3 1 0.986 0.493 0.250 1.0
Nb Nb4 1 0.507 0.493 0.250 1.0
Nb Nb5 1 0.493 0.986 0.750 1.0
Nb Nb6 1 0.014 0.507 0.750 1.0
Nb Nb7 1 0.493 0.507 0.750 1.0
Ni Ni8 1 0.000 0.000 0.500 1.0
Ni Ni9 1 1.000 1.000 0.000 1.0
S S10 1 0.333 0.667 0.884 1.0
S S11 1 0.667 0.333 0.116 1.0
S S12 1 0.667 0.333 0.384 1.0
S S13 1 0.333 0.667 0.616 1.0
S S14 1 0.833 0.667 0.880 1.0
S S15 1 0.333 0.167 0.880 1.0
S S16 1 0.833 0.167 0.880 1.0
S S17 1 0.167 0.333 0.120 1.0
S S18 1 0.667 0.833 0.120 1.0
S S19 1 0.167 0.833 0.120 1.0
S S20 1 0.167 0.333 0.380 1.0
S S21 1 0.667 0.833 0.380 1.0
S S22 1 0.167 0.833 0.380 1.0
S S23 1 0.833 0.667 0.620 1.0
S S24 1 0.333 0.167 0.620 1.0
S S25 1 0.833 0.167 0.620 1.0
[/CIF]
| false |
MgV4O8 | 4.040355 | Pm | 6 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.060
_cell_length_b 5.149
_cell_length_c 9.289
_cell_angle_alpha 90.526
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV4O8
_chemical_formula_sum 'Mg1 V4 O8'
_cell_volume 146.339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.750 0.942 0.559 1.0
V V1 1 0.250 0.457 0.640 1.0
V V2 1 0.750 0.534 0.341 1.0
V V3 1 0.750 0.959 0.866 1.0
V V4 1 0.250 0.039 0.136 1.0
O O5 1 0.250 0.727 0.473 1.0
O O6 1 0.750 0.311 0.517 1.0
O O7 1 0.750 0.193 0.015 1.0
O O8 1 0.250 0.806 0.971 1.0
O O9 1 0.250 0.110 0.740 1.0
O O10 1 0.750 0.859 0.226 1.0
O O11 1 0.250 0.336 0.252 1.0
O O12 1 0.750 0.671 0.728 1.0
[/CIF]
| false |
CaSiP2 | 2.530352 | P4_12_12 | 92 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.205
_cell_length_b 7.205
_cell_length_c 26.320
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSiP2
_chemical_formula_sum 'Ca16 Si16 P32'
_cell_volume 1366.162
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.653 0.377 0.319 1.0
Ca Ca1 1 0.347 0.623 0.819 1.0
Ca Ca2 1 0.877 0.847 0.069 1.0
Ca Ca3 1 0.123 0.153 0.569 1.0
Ca Ca4 1 0.623 0.347 0.181 1.0
Ca Ca5 1 0.377 0.653 0.681 1.0
Ca Ca6 1 0.847 0.877 0.931 1.0
Ca Ca7 1 0.153 0.123 0.431 1.0
Ca Ca8 1 0.628 0.155 0.564 1.0
Ca Ca9 1 0.372 0.845 0.064 1.0
Ca Ca10 1 0.655 0.872 0.314 1.0
Ca Ca11 1 0.345 0.128 0.814 1.0
Ca Ca12 1 0.845 0.372 0.936 1.0
Ca Ca13 1 0.155 0.628 0.436 1.0
Ca Ca14 1 0.872 0.655 0.686 1.0
Ca Ca15 1 0.128 0.345 0.186 1.0
Si Si16 1 0.626 0.116 0.706 1.0
Si Si17 1 0.374 0.884 0.206 1.0
Si Si18 1 0.616 0.874 0.456 1.0
Si Si19 1 0.384 0.126 0.956 1.0
Si Si20 1 0.884 0.374 0.794 1.0
Si Si21 1 0.116 0.626 0.294 1.0
Si Si22 1 0.874 0.616 0.544 1.0
Si Si23 1 0.126 0.384 0.044 1.0
Si Si24 1 0.617 0.376 0.450 1.0
Si Si25 1 0.383 0.624 0.950 1.0
Si Si26 1 0.876 0.883 0.200 1.0
Si Si27 1 0.124 0.117 0.700 1.0
Si Si28 1 0.624 0.383 0.050 1.0
Si Si29 1 0.376 0.617 0.550 1.0
Si Si30 1 0.883 0.876 0.800 1.0
Si Si31 1 0.117 0.124 0.300 1.0
P P32 1 0.888 0.367 0.492 1.0
P P33 1 0.112 0.633 0.992 1.0
P P34 1 0.867 0.612 0.242 1.0
P P35 1 0.133 0.388 0.742 1.0
P P36 1 0.633 0.112 0.008 1.0
P P37 1 0.367 0.888 0.508 1.0
P P38 1 0.612 0.867 0.758 1.0
P P39 1 0.388 0.133 0.258 1.0
P P40 1 0.136 0.864 0.750 1.0
P P41 1 0.864 0.136 0.250 1.0
P P42 1 0.364 0.364 0.500 1.0
P P43 1 0.636 0.636 0.000 1.0
P P44 1 0.573 0.118 0.402 1.0
P P45 1 0.427 0.882 0.902 1.0
P P46 1 0.618 0.927 0.152 1.0
P P47 1 0.382 0.073 0.652 1.0
P P48 1 0.882 0.427 0.098 1.0
P P49 1 0.118 0.573 0.598 1.0
P P50 1 0.927 0.618 0.848 1.0
P P51 1 0.073 0.382 0.348 1.0
P P52 1 0.615 0.385 0.750 1.0
P P53 1 0.385 0.615 0.250 1.0
P P54 1 0.885 0.885 0.500 1.0
P P55 1 0.115 0.115 0.000 1.0
P P56 1 0.869 0.067 0.652 1.0
P P57 1 0.131 0.933 0.152 1.0
P P58 1 0.567 0.631 0.402 1.0
P P59 1 0.433 0.369 0.902 1.0
P P60 1 0.933 0.131 0.848 1.0
P P61 1 0.067 0.869 0.348 1.0
P P62 1 0.631 0.567 0.598 1.0
P P63 1 0.369 0.433 0.098 1.0
[/CIF]
| true |
RbLaF4 | 4.979143 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.852
_cell_length_b 6.455
_cell_length_c 16.116
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLaF4
_chemical_formula_sum 'Rb4 La4 F16'
_cell_volume 400.688
_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
Rb Rb0 1 0.750 0.276 0.799 1.0
Rb Rb1 1 0.750 0.776 0.701 1.0
Rb Rb2 1 0.250 0.724 0.201 1.0
Rb Rb3 1 0.250 0.224 0.299 1.0
La La4 1 0.250 0.252 0.559 1.0
La La5 1 0.250 0.752 0.941 1.0
La La6 1 0.750 0.748 0.441 1.0
La La7 1 0.750 0.248 0.059 1.0
F F8 1 0.250 0.135 0.963 1.0
F F9 1 0.250 0.635 0.537 1.0
F F10 1 0.750 0.865 0.037 1.0
F F11 1 0.750 0.365 0.463 1.0
F F12 1 0.750 0.000 0.556 1.0
F F13 1 0.750 0.500 0.944 1.0
F F14 1 0.250 1.000 0.444 1.0
F F15 1 0.250 0.500 0.056 1.0
F F16 1 0.750 0.391 0.631 1.0
F F17 1 0.750 0.891 0.869 1.0
F F18 1 0.250 0.609 0.369 1.0
F F19 1 0.250 0.109 0.131 1.0
F F20 1 0.250 0.095 0.689 1.0
F F21 1 0.250 0.595 0.811 1.0
F F22 1 0.750 0.905 0.311 1.0
F F23 1 0.750 0.405 0.189 1.0
[/CIF]
| false |
LiPrS2 | 3.80961 | I4_1/amd | 141 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.011
_cell_length_b 7.011
_cell_length_c 7.011
_cell_angle_alpha 132.315
_cell_angle_beta 132.315
_cell_angle_gamma 69.732
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPrS2
_chemical_formula_sum 'Li2 Pr2 S4'
_cell_volume 184.795
_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 0.250 0.750 0.500 1.0
Li Li1 1 0.500 0.500 0.000 1.0
Pr Pr2 1 0.000 0.000 0.000 1.0
Pr Pr3 1 0.750 0.250 0.500 1.0
S S4 1 0.502 0.002 0.500 1.0
S S5 1 0.998 0.498 0.500 1.0
S S6 1 0.752 0.752 0.000 1.0
S S7 1 0.248 0.248 0.000 1.0
[/CIF]
| false |
Cr(PS3)3 | 1.759017 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.141
_cell_length_b 13.197
_cell_length_c 11.847
_cell_angle_alpha 107.424
_cell_angle_beta 114.138
_cell_angle_gamma 113.992
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr(PS3)3
_chemical_formula_sum 'Cr4 P12 S36'
_cell_volume 1636.932
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.155 0.399 0.798 1.0
Cr Cr1 1 0.608 0.856 0.694 1.0
Cr Cr2 1 0.371 0.142 0.286 1.0
Cr Cr3 1 0.848 0.594 0.193 1.0
P P4 1 0.078 0.498 0.620 1.0
P P5 1 0.046 0.120 0.622 1.0
P P6 1 0.518 0.906 0.866 1.0
P P7 1 0.100 0.038 0.099 1.0
P P8 1 0.282 0.530 0.050 1.0
P P9 1 0.453 0.701 0.422 1.0
P P10 1 0.556 0.307 0.616 1.0
P P11 1 0.727 0.474 0.942 1.0
P P12 1 0.869 0.976 0.888 1.0
P P13 1 0.521 0.074 0.100 1.0
P P14 1 0.950 0.871 0.378 1.0
P P15 1 0.927 0.502 0.377 1.0
S S16 1 0.080 0.526 0.797 1.0
S S17 1 0.047 0.807 0.366 1.0
S S18 1 0.107 0.651 0.582 1.0
S S19 1 0.385 0.863 0.897 1.0
S S20 1 0.028 0.060 0.907 1.0
S S21 1 0.151 0.833 0.160 1.0
S S22 1 0.190 0.449 0.635 1.0
S S23 1 0.019 0.062 0.416 1.0
S S24 1 0.223 0.265 0.792 1.0
S S25 1 0.492 0.934 0.700 1.0
S S26 1 0.290 0.682 0.321 1.0
S S27 1 0.555 0.775 0.827 1.0
S S28 1 0.289 0.694 0.152 1.0
S S29 1 0.252 0.215 0.294 1.0
S S30 1 0.581 0.459 0.785 1.0
S S31 1 0.596 0.878 0.496 1.0
S S32 1 0.404 0.121 0.491 1.0
S S33 1 0.413 0.548 0.231 1.0
S S34 1 0.733 0.782 0.725 1.0
S S35 1 0.455 0.306 0.130 1.0
S S36 1 0.566 0.358 0.478 1.0
S S37 1 0.702 0.321 0.776 1.0
S S38 1 0.560 0.086 0.285 1.0
S S39 1 0.775 0.724 0.199 1.0
S S40 1 0.980 0.734 0.996 1.0
S S41 1 0.971 0.927 0.580 1.0
S S42 1 0.813 0.547 0.357 1.0
S S43 1 0.791 0.068 0.860 1.0
S S44 1 0.320 0.124 0.061 1.0
S S45 1 0.953 0.023 0.105 1.0
S S46 1 0.660 0.082 0.078 1.0
S S47 1 0.897 0.351 0.418 1.0
S S48 1 0.957 0.193 0.647 1.0
S S49 1 0.257 0.917 0.102 1.0
S S50 1 0.513 0.267 0.015 1.0
S S51 1 0.929 0.473 0.201 1.0
[/CIF]
| false |
Ca65Ga24Sn19 | 3.371182 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.488
_cell_length_b 11.488
_cell_length_c 28.161
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca65Ga24Sn19
_chemical_formula_sum 'Ca65 Ga24 Sn19'
_cell_volume 3218.402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.334 0.334 0.834 1.0
Ca Ca1 1 0.015 0.667 0.167 1.0
Ca Ca2 1 0.666 1.000 0.500 1.0
Ca Ca3 1 0.555 0.445 0.946 1.0
Ca Ca4 1 0.227 0.773 0.272 1.0
Ca Ca5 1 0.889 0.111 0.611 1.0
Ca Ca6 1 0.666 0.666 0.834 1.0
Ca Ca7 1 0.333 0.985 0.167 1.0
Ca Ca8 1 0.000 0.334 0.500 1.0
Ca Ca9 1 0.555 0.110 0.946 1.0
Ca Ca10 1 0.227 0.455 0.272 1.0
Ca Ca11 1 0.889 0.778 0.611 1.0
Ca Ca12 1 0.334 1.000 0.834 1.0
Ca Ca13 1 0.015 0.348 0.167 1.0
Ca Ca14 1 0.666 0.667 0.500 1.0
Ca Ca15 1 0.666 1.000 0.834 1.0
Ca Ca16 1 0.333 0.348 0.167 1.0
Ca Ca17 1 0.000 0.667 0.500 1.0
Ca Ca18 1 0.778 0.555 0.722 1.0
Ca Ca19 1 0.439 0.879 0.061 1.0
Ca Ca20 1 0.112 0.223 0.388 1.0
Ca Ca21 1 0.778 0.222 0.722 1.0
Ca Ca22 1 0.439 0.561 0.061 1.0
Ca Ca23 1 0.112 0.888 0.388 1.0
Ca Ca24 1 0.445 0.222 0.722 1.0
Ca Ca25 1 0.121 0.561 0.061 1.0
Ca Ca26 1 0.777 0.888 0.388 1.0
Ca Ca27 1 0.000 0.334 0.834 1.0
Ca Ca28 1 0.652 0.667 0.167 1.0
Ca Ca29 1 0.333 1.000 0.500 1.0
Ca Ca30 1 0.000 0.666 0.834 1.0
Ca Ca31 1 0.652 0.985 0.167 1.0
Ca Ca32 1 0.333 0.334 0.500 1.0
Ca Ca33 1 0.890 0.445 0.946 1.0
Ca Ca34 1 0.545 0.773 0.272 1.0
Ca Ca35 1 0.222 0.111 0.611 1.0
Ca Ca36 1 0.333 0.667 0.667 1.0
Ca Ca37 1 0.000 0.000 0.002 1.0
Ca Ca38 1 0.667 0.333 0.332 1.0
Ca Ca39 1 0.160 0.840 0.710 1.0
Ca Ca40 1 0.827 0.173 0.044 1.0
Ca Ca41 1 0.493 0.507 0.376 1.0
Ca Ca42 1 0.160 0.319 0.710 1.0
Ca Ca43 1 0.827 0.654 0.044 1.0
Ca Ca44 1 0.493 0.985 0.376 1.0
Ca Ca45 1 0.000 0.000 0.870 1.0
Ca Ca46 1 0.667 0.333 0.204 1.0
Ca Ca47 1 0.333 0.667 0.536 1.0
Ca Ca48 1 0.681 0.840 0.710 1.0
Ca Ca49 1 0.346 0.173 0.044 1.0
Ca Ca50 1 0.015 0.507 0.376 1.0
Ca Ca51 1 0.174 0.826 0.957 1.0
Ca Ca52 1 0.840 0.160 0.289 1.0
Ca Ca53 1 0.507 0.493 0.623 1.0
Ca Ca54 1 0.174 0.348 0.957 1.0
Ca Ca55 1 0.840 0.679 0.289 1.0
Ca Ca56 1 0.507 0.014 0.623 1.0
Ca Ca57 1 0.333 0.667 0.797 1.0
Ca Ca58 1 0.000 0.000 0.130 1.0
Ca Ca59 1 0.667 0.333 0.464 1.0
Ca Ca60 1 0.652 0.826 0.957 1.0
Ca Ca61 1 0.321 0.160 0.289 1.0
Ca Ca62 1 0.986 0.493 0.623 1.0
Ca Ca63 1 0.000 0.000 0.499 1.0
Ca Ca64 1 0.667 0.333 0.834 1.0
Ga Ga65 1 0.921 0.079 0.770 1.0
Ga Ga66 1 0.588 0.412 0.103 1.0
Ga Ga67 1 0.255 0.745 0.437 1.0
Ga Ga68 1 0.921 0.843 0.770 1.0
Ga Ga69 1 0.588 0.175 0.103 1.0
Ga Ga70 1 0.255 0.509 0.437 1.0
Ga Ga71 1 0.000 0.000 0.691 1.0
Ga Ga72 1 0.667 0.333 0.024 1.0
Ga Ga73 1 0.333 0.667 0.357 1.0
Ga Ga74 1 0.157 0.079 0.770 1.0
Ga Ga75 1 0.825 0.412 0.103 1.0
Ga Ga76 1 0.491 0.745 0.437 1.0
Ga Ga77 1 0.412 0.588 0.897 1.0
Ga Ga78 1 0.079 0.921 0.230 1.0
Ga Ga79 1 0.745 0.255 0.564 1.0
Ga Ga80 1 0.412 0.824 0.897 1.0
Ga Ga81 1 0.079 0.158 0.230 1.0
Ga Ga82 1 0.745 0.491 0.564 1.0
Ga Ga83 1 0.333 0.667 0.976 1.0
Ga Ga84 1 0.000 0.000 0.309 1.0
Ga Ga85 1 0.667 0.333 0.643 1.0
Ga Ga86 1 0.176 0.588 0.897 1.0
Ga Ga87 1 0.842 0.921 0.230 1.0
Ga Ga88 1 0.509 0.255 0.564 1.0
Sn Sn89 1 0.478 0.956 0.739 1.0
Sn Sn90 1 0.141 0.282 0.070 1.0
Sn Sn91 1 0.812 0.624 0.407 1.0
Sn Sn92 1 0.855 0.145 0.926 1.0
Sn Sn93 1 0.525 0.475 0.264 1.0
Sn Sn94 1 0.189 0.811 0.595 1.0
Sn Sn95 1 0.044 0.522 0.739 1.0
Sn Sn96 1 0.718 0.859 0.070 1.0
Sn Sn97 1 0.376 0.188 0.407 1.0
Sn Sn98 1 0.855 0.710 0.926 1.0
Sn Sn99 1 0.525 0.051 0.264 1.0
Sn Sn100 1 0.189 0.377 0.595 1.0
Sn Sn101 1 0.478 0.522 0.739 1.0
Sn Sn102 1 0.141 0.859 0.070 1.0
Sn Sn103 1 0.812 0.188 0.407 1.0
Sn Sn104 1 0.290 0.145 0.926 1.0
Sn Sn105 1 0.949 0.475 0.264 1.0
Sn Sn106 1 0.623 0.811 0.595 1.0
Sn Sn107 1 0.333 0.667 0.167 1.0
[/CIF]
| true |
CaHf4(PbO3)4 | 9.504672 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.103
_cell_length_b 8.395
_cell_length_c 6.060
_cell_angle_alpha 87.261
_cell_angle_beta 89.302
_cell_angle_gamma 89.464
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHf4(PbO3)4
_chemical_formula_sum 'Ca1 Hf4 Pb4 O12'
_cell_volume 310.077
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.516 0.928 0.591 1.0
Hf Hf1 1 0.008 0.006 0.512 1.0
Hf Hf2 1 0.002 0.511 0.475 1.0
Hf Hf3 1 0.503 0.009 0.056 1.0
Hf Hf4 1 0.494 0.504 0.970 1.0
Pb Pb5 1 0.999 0.247 0.931 1.0
Pb Pb6 1 0.497 0.622 0.437 1.0
Pb Pb7 1 0.478 0.278 0.472 1.0
Pb Pb8 1 0.976 0.745 0.976 1.0
O O9 1 0.992 0.758 0.551 1.0
O O10 1 0.214 0.554 0.198 1.0
O O11 1 0.270 0.984 0.298 1.0
O O12 1 0.246 0.496 0.749 1.0
O O13 1 0.244 0.020 0.801 1.0
O O14 1 0.492 0.261 0.053 1.0
O O15 1 0.532 0.766 0.964 1.0
O O16 1 0.784 0.524 0.214 1.0
O O17 1 0.755 0.000 0.289 1.0
O O18 1 0.776 0.035 0.790 1.0
O O19 1 0.749 0.481 0.735 1.0
O O20 1 0.037 0.262 0.501 1.0
[/CIF]
| false |
MgV4O8 | 3.30184 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.990
_cell_length_b 7.935
_cell_length_c 7.960
_cell_angle_alpha 84.998
_cell_angle_beta 78.834
_cell_angle_gamma 75.290
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV4O8
_chemical_formula_sum 'Mg1 V4 O8'
_cell_volume 179.070
_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 0.528 0.497 0.498 1.0
V V1 1 0.567 0.160 0.545 1.0
V V2 1 0.168 0.507 0.153 1.0
V V3 1 0.817 0.504 0.824 1.0
V V4 1 0.318 0.834 0.464 1.0
O O5 1 0.863 0.666 0.581 1.0
O O6 1 0.455 0.360 0.718 1.0
O O7 1 0.567 0.633 0.274 1.0
O O8 1 0.187 0.324 0.417 1.0
O O9 1 0.100 0.041 0.638 1.0
O O10 1 0.775 0.380 0.073 1.0
O O11 1 0.767 0.976 0.380 1.0
O O12 1 0.179 0.626 0.937 1.0
[/CIF]
| false |
MnO3 | 3.673305 | Imma | 74 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.973
_cell_length_b 4.973
_cell_length_c 4.973
_cell_angle_alpha 116.786
_cell_angle_beta 110.224
_cell_angle_gamma 101.750
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnO3
_chemical_formula_sum 'Mn2 O6'
_cell_volume 93.066
_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 0.500 0.500 0.000 1.0
Mn Mn1 1 0.000 0.000 0.000 1.0
O O2 1 0.750 0.566 0.816 1.0
O O3 1 0.250 0.434 0.184 1.0
O O4 1 0.109 0.109 0.500 1.0
O O5 1 0.391 0.891 0.000 1.0
O O6 1 0.609 0.109 0.000 1.0
O O7 1 0.891 0.891 0.500 1.0
[/CIF]
| false |
NaLaCuTe4 | 6.172893 | P4/nmm | 129 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.457
_cell_length_b 4.457
_cell_length_c 19.927
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaCuTe4
_chemical_formula_sum 'Na2 La2 Cu2 Te8'
_cell_volume 395.890
_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 0.000 0.500 0.124 1.0
Na Na1 1 0.500 0.000 0.876 1.0
La La2 1 0.000 0.500 0.608 1.0
La La3 1 0.500 0.000 0.392 1.0
Cu Cu4 1 0.000 0.000 0.000 1.0
Cu Cu5 1 0.500 0.500 0.000 1.0
Te Te6 1 0.000 0.000 0.264 1.0
Te Te7 1 0.500 0.500 0.736 1.0
Te Te8 1 0.000 0.500 0.922 1.0
Te Te9 1 0.500 0.000 0.078 1.0
Te Te10 1 0.000 0.000 0.736 1.0
Te Te11 1 0.500 0.500 0.264 1.0
Te Te12 1 0.000 0.500 0.439 1.0
Te Te13 1 0.500 0.000 0.561 1.0
[/CIF]
| false |
SrLu2O4 | 8.333029 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.718
_cell_length_b 5.718
_cell_length_c 11.025
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 146.327
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLu2O4
_chemical_formula_sum 'Sr2 Lu4 O8'
_cell_volume 199.890
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.389 0.611 0.250 1.0
Sr Sr1 1 0.611 0.389 0.750 1.0
Lu Lu2 1 0.866 0.134 0.928 1.0
Lu Lu3 1 0.866 0.134 0.572 1.0
Lu Lu4 1 0.134 0.866 0.072 1.0
Lu Lu5 1 0.134 0.866 0.428 1.0
O O6 1 0.500 0.500 0.000 1.0
O O7 1 0.500 0.500 0.500 1.0
O O8 1 0.946 0.054 0.750 1.0
O O9 1 0.764 0.236 0.107 1.0
O O10 1 0.764 0.236 0.393 1.0
O O11 1 0.236 0.764 0.607 1.0
O O12 1 0.236 0.764 0.893 1.0
O O13 1 0.054 0.946 0.250 1.0
[/CIF]
| false |
Cs2InAgI6 | 4.770447 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.505
_cell_length_b 8.505
_cell_length_c 8.505
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2InAgI6
_chemical_formula_sum 'Cs2 In1 Ag1 I6'
_cell_volume 435.084
_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
In In2 1 0.000 0.000 0.000 1.0
Ag Ag3 1 0.500 0.500 0.500 1.0
I I4 1 0.752 0.248 0.248 1.0
I I5 1 0.248 0.248 0.752 1.0
I I6 1 0.248 0.752 0.752 1.0
I I7 1 0.248 0.752 0.248 1.0
I I8 1 0.752 0.248 0.752 1.0
I I9 1 0.752 0.752 0.248 1.0
[/CIF]
| false |
Te5Pd21 | 9.627371 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.882
_cell_length_b 8.882
_cell_length_c 8.882
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te5Pd21
_chemical_formula_sum 'Te5 Pd21'
_cell_volume 495.507
_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
Te Te0 1 0.250 0.250 0.250 1.0
Te Te1 1 0.625 0.625 0.124 1.0
Te Te2 1 0.625 0.124 0.625 1.0
Te Te3 1 0.124 0.625 0.625 1.0
Te Te4 1 0.625 0.625 0.625 1.0
Pd Pd5 1 0.370 0.370 0.889 1.0
Pd Pd6 1 0.370 0.889 0.370 1.0
Pd Pd7 1 0.889 0.370 0.370 1.0
Pd Pd8 1 0.370 0.370 0.370 1.0
Pd Pd9 1 0.876 0.876 0.373 1.0
Pd Pd10 1 0.876 0.373 0.876 1.0
Pd Pd11 1 0.373 0.876 0.876 1.0
Pd Pd12 1 0.876 0.876 0.876 1.0
Pd Pd13 1 0.248 0.248 0.752 1.0
Pd Pd14 1 0.752 0.248 0.752 1.0
Pd Pd15 1 0.248 0.752 0.752 1.0
Pd Pd16 1 0.752 0.752 0.248 1.0
Pd Pd17 1 0.248 0.752 0.248 1.0
Pd Pd18 1 0.752 0.248 0.248 1.0
Pd Pd19 1 0.999 0.999 0.501 1.0
Pd Pd20 1 0.501 0.999 0.501 1.0
Pd Pd21 1 0.999 0.501 0.501 1.0
Pd Pd22 1 0.501 0.501 0.999 1.0
Pd Pd23 1 0.999 0.501 0.999 1.0
Pd Pd24 1 0.501 0.999 0.999 1.0
Pd Pd25 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
K2LiS2(O2F)2 | 1.909276 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.529
_cell_length_b 6.272
_cell_length_c 8.443
_cell_angle_alpha 91.250
_cell_angle_beta 114.151
_cell_angle_gamma 86.915
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiS2(O2F)2
_chemical_formula_sum 'K2 Li1 S2 O4 F2'
_cell_volume 218.528
_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 0.603 0.741 0.404 1.0
K K1 1 0.262 0.257 0.638 1.0
Li Li2 1 0.762 0.939 0.073 1.0
S S3 1 0.050 0.312 0.150 1.0
S S4 1 0.069 0.760 0.885 1.0
O O5 1 0.039 0.880 0.725 1.0
O O6 1 0.994 0.490 0.249 1.0
O O7 1 0.753 0.246 0.003 1.0
O O8 1 0.375 0.815 0.044 1.0
F F9 1 0.058 0.045 0.293 1.0
F F10 1 0.702 0.411 0.572 1.0
[/CIF]
| false |
Rb2Be2Ni(O3F4)2 | 2.86232 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.991
_cell_length_b 8.440
_cell_length_c 11.664
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 102.807
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Be2Ni(O3F4)2
_chemical_formula_sum 'Rb4 Be4 Ni2 O12 F16'
_cell_volume 575.075
_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 0.847 0.612 0.145 1.0
Rb Rb1 1 0.153 0.388 0.855 1.0
Rb Rb2 1 0.153 0.888 0.645 1.0
Rb Rb3 1 0.847 0.112 0.355 1.0
Be Be4 1 0.742 0.612 0.845 1.0
Be Be5 1 0.258 0.388 0.155 1.0
Be Be6 1 0.258 0.888 0.345 1.0
Be Be7 1 0.742 0.112 0.655 1.0
Ni Ni8 1 0.500 0.000 0.000 1.0
Ni Ni9 1 0.500 0.500 0.500 1.0
O O10 1 0.337 0.859 0.896 1.0
O O11 1 0.663 0.141 0.104 1.0
O O12 1 0.663 0.641 0.396 1.0
O O13 1 0.337 0.359 0.604 1.0
O O14 1 0.411 0.617 0.616 1.0
O O15 1 0.589 0.383 0.384 1.0
O O16 1 0.589 0.883 0.116 1.0
O O17 1 0.411 0.117 0.884 1.0
O O18 1 0.781 0.999 0.931 1.0
O O19 1 0.219 0.001 0.069 1.0
O O20 1 0.219 0.501 0.431 1.0
O O21 1 0.781 0.499 0.569 1.0
F F22 1 0.514 0.648 0.800 1.0
F F23 1 0.486 0.352 0.200 1.0
F F24 1 0.486 0.852 0.300 1.0
F F25 1 0.514 0.148 0.700 1.0
F F26 1 0.717 0.966 0.577 1.0
F F27 1 0.283 0.034 0.423 1.0
F F28 1 0.283 0.534 0.077 1.0
F F29 1 0.717 0.466 0.923 1.0
F F30 1 0.871 0.767 0.920 1.0
F F31 1 0.129 0.233 0.080 1.0
F F32 1 0.129 0.733 0.420 1.0
F F33 1 0.871 0.267 0.580 1.0
F F34 1 0.898 0.595 0.740 1.0
F F35 1 0.102 0.405 0.260 1.0
F F36 1 0.102 0.905 0.240 1.0
F F37 1 0.898 0.095 0.760 1.0
[/CIF]
| false |
Li2TiCoO4 | 4.218458 | I-4m2 | 119 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.069
_cell_length_b 4.069
_cell_length_c 5.249
_cell_angle_alpha 112.805
_cell_angle_beta 112.805
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiCoO4
_chemical_formula_sum 'Li2 Ti1 Co1 O4'
_cell_volume 72.697
_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 1.000 0.000 1.000 1.0
Li Li1 1 0.250 0.750 0.500 1.0
Li Li2 1 0.500 0.500 0.000 1.0
O O3 1 0.527 0.027 0.054 1.0
O O4 1 0.973 0.473 0.946 1.0
O O5 1 0.749 0.749 0.498 1.0
O O6 1 0.251 0.251 0.502 1.0
Ti Ti7 1 0.750 0.250 0.500 1.0
[/CIF]
| false |
Y6Cr(SiS7)2 | 3.787668 | P3 | 143 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.917
_cell_length_b 9.917
_cell_length_c 5.614
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6Cr(SiS7)2
_chemical_formula_sum 'Y6 Cr1 Si2 S14'
_cell_volume 478.088
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.434 0.457 0.749 1.0
Y Y1 1 0.023 0.566 0.749 1.0
Y Y2 1 0.543 0.977 0.749 1.0
Y Y3 1 0.900 0.211 0.251 1.0
Y Y4 1 0.311 0.100 0.251 1.0
Y Y5 1 0.789 0.689 0.251 1.0
Cr Cr6 1 0.667 0.333 0.513 1.0
Si Si7 1 0.333 0.667 0.165 1.0
Si Si8 1 0.000 0.000 0.662 1.0
S S9 1 0.333 0.667 0.540 1.0
S S10 1 0.000 0.000 0.037 1.0
S S11 1 0.507 0.419 0.276 1.0
S S12 1 0.912 0.493 0.276 1.0
S S13 1 0.581 0.088 0.276 1.0
S S14 1 0.829 0.250 0.752 1.0
S S15 1 0.421 0.171 0.752 1.0
S S16 1 0.750 0.579 0.752 1.0
S S17 1 0.559 0.744 0.015 1.0
S S18 1 0.185 0.441 0.015 1.0
S S19 1 0.256 0.815 0.015 1.0
S S20 1 0.775 0.921 0.512 1.0
S S21 1 0.146 0.225 0.512 1.0
S S22 1 0.079 0.854 0.512 1.0
[/CIF]
| false |
NaLi2MnPCO7 | 2.740949 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.129
_cell_length_b 8.709
_cell_length_c 6.701
_cell_angle_alpha 88.285
_cell_angle_beta 90.621
_cell_angle_gamma 88.043
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi2MnPCO7
_chemical_formula_sum 'Na2 Li4 Mn2 P2 C2 O14'
_cell_volume 299.024
_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 0.746 0.088 0.241 1.0
Na Na1 1 0.753 0.751 0.499 1.0
Li Li2 1 0.226 0.281 0.034 1.0
Li Li3 1 0.229 0.275 0.468 1.0
Li Li4 1 0.777 0.716 0.958 1.0
Li Li5 1 0.249 0.907 0.790 1.0
Mn Mn6 1 0.229 0.651 0.239 1.0
Mn Mn7 1 0.783 0.350 0.748 1.0
P P8 1 0.723 0.418 0.241 1.0
P P9 1 0.294 0.583 0.749 1.0
C C10 1 0.719 0.037 0.764 1.0
C C11 1 0.262 0.958 0.254 1.0
O O12 1 0.277 0.107 0.256 1.0
O O13 1 0.965 0.066 0.762 1.0
O O14 1 0.545 0.149 0.748 1.0
O O15 1 0.826 0.321 0.066 1.0
O O16 1 0.836 0.334 0.433 1.0
O O17 1 0.416 0.420 0.244 1.0
O O18 1 0.194 0.416 0.760 1.0
O O19 1 0.810 0.587 0.223 1.0
O O20 1 0.598 0.572 0.768 1.0
O O21 1 0.211 0.670 0.553 1.0
O O22 1 0.181 0.684 0.919 1.0
O O23 1 0.472 0.870 0.250 1.0
O O24 1 0.038 0.893 0.252 1.0
O O25 1 0.641 0.896 0.783 1.0
[/CIF]
| false |
CaV2O5 | 3.054736 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.818
_cell_length_b 5.899
_cell_length_c 11.324
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 108.880
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV2O5
_chemical_formula_sum 'Ca2 V4 O10'
_cell_volume 241.310
_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 0.897 0.793 0.750 1.0
Ca Ca1 1 0.103 0.207 0.250 1.0
V V2 1 0.202 0.405 0.596 1.0
V V3 1 0.798 0.595 0.404 1.0
V V4 1 0.798 0.595 0.096 1.0
V V5 1 0.202 0.405 0.904 1.0
O O6 1 0.712 0.423 0.250 1.0
O O7 1 0.288 0.577 0.750 1.0
O O8 1 0.241 0.481 0.075 1.0
O O9 1 0.759 0.519 0.925 1.0
O O10 1 0.759 0.519 0.575 1.0
O O11 1 0.241 0.481 0.425 1.0
O O12 1 0.056 0.111 0.620 1.0
O O13 1 0.944 0.889 0.380 1.0
O O14 1 0.056 0.111 0.880 1.0
O O15 1 0.944 0.889 0.120 1.0
[/CIF]
| false |
Fe2P4Pb3O16 | 5.21665 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.194
_cell_length_b 9.135
_cell_length_c 9.468
_cell_angle_alpha 63.029
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2P4Pb3O16
_chemical_formula_sum 'Fe4 P8 Pb6 O32'
_cell_volume 708.681
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.367 0.754 0.242 1.0
Fe Fe1 1 0.867 0.246 0.258 1.0
Fe Fe2 1 0.633 0.246 0.758 1.0
Fe Fe3 1 0.133 0.754 0.742 1.0
P P4 1 0.089 0.574 0.139 1.0
P P5 1 0.639 0.020 0.156 1.0
P P6 1 0.361 0.980 0.844 1.0
P P7 1 0.411 0.574 0.639 1.0
P P8 1 0.911 0.426 0.861 1.0
P P9 1 0.589 0.426 0.361 1.0
P P10 1 0.861 0.020 0.656 1.0
P P11 1 0.139 0.980 0.344 1.0
Pb Pb12 1 0.207 0.302 0.468 1.0
Pb Pb13 1 0.707 0.698 0.032 1.0
Pb Pb14 1 0.793 0.698 0.532 1.0
Pb Pb15 1 0.000 0.000 0.000 1.0
Pb Pb16 1 0.293 0.302 0.968 1.0
Pb Pb17 1 0.500 0.000 0.500 1.0
O O18 1 0.908 0.162 0.494 1.0
O O19 1 0.794 0.089 0.765 1.0
O O20 1 0.952 0.612 0.760 1.0
O O21 1 0.706 0.089 0.265 1.0
O O22 1 0.496 0.078 0.748 1.0
O O23 1 0.548 0.612 0.260 1.0
O O24 1 0.592 0.162 0.994 1.0
O O25 1 0.004 0.078 0.248 1.0
O O26 1 0.714 0.406 0.259 1.0
O O27 1 0.452 0.388 0.740 1.0
O O28 1 0.248 0.095 0.369 1.0
O O29 1 0.408 0.838 0.006 1.0
O O30 1 0.850 0.393 0.024 1.0
O O31 1 0.092 0.838 0.506 1.0
O O32 1 0.504 0.922 0.252 1.0
O O33 1 0.350 0.607 0.476 1.0
O O34 1 0.650 0.393 0.524 1.0
O O35 1 0.752 0.905 0.631 1.0
O O36 1 0.957 0.685 0.126 1.0
O O37 1 0.286 0.594 0.741 1.0
O O38 1 0.252 0.095 0.869 1.0
O O39 1 0.786 0.406 0.759 1.0
O O40 1 0.294 0.911 0.735 1.0
O O41 1 0.748 0.905 0.131 1.0
O O42 1 0.214 0.594 0.241 1.0
O O43 1 0.150 0.607 0.976 1.0
O O44 1 0.457 0.315 0.374 1.0
O O45 1 0.043 0.315 0.874 1.0
O O46 1 0.048 0.388 0.240 1.0
O O47 1 0.206 0.911 0.235 1.0
O O48 1 0.543 0.685 0.626 1.0
O O49 1 0.996 0.922 0.752 1.0
[/CIF]
| false |
TlAgCl3 | 5.152151 | R3c | 161 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.225
_cell_length_b 7.225
_cell_length_c 7.225
_cell_angle_alpha 60.520
_cell_angle_beta 60.520
_cell_angle_gamma 60.520
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgCl3
_chemical_formula_sum 'Tl2 Ag2 Cl6'
_cell_volume 269.836
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.267 0.267 0.267 1.0
Tl Tl1 1 0.767 0.767 0.767 1.0
Ag Ag2 1 0.004 0.004 0.004 1.0
Ag Ag3 1 0.504 0.504 0.504 1.0
Cl Cl4 1 0.797 0.251 0.710 1.0
Cl Cl5 1 0.710 0.797 0.251 1.0
Cl Cl6 1 0.251 0.710 0.797 1.0
Cl Cl7 1 0.297 0.210 0.751 1.0
Cl Cl8 1 0.210 0.751 0.297 1.0
Cl Cl9 1 0.751 0.297 0.210 1.0
[/CIF]
| false |
CdIClO3 | 4.723675 | Cmce | 64 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.026
_cell_length_b 9.026
_cell_length_c 7.448
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 131.591
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdIClO3
_chemical_formula_sum 'Cd4 I4 Cl4 O12'
_cell_volume 453.856
_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
Cd Cd0 1 0.353 0.147 0.750 1.0
Cd Cd1 1 0.147 0.353 0.250 1.0
Cd Cd2 1 0.647 0.853 0.250 1.0
Cd Cd3 1 0.853 0.647 0.750 1.0
I I4 1 0.596 0.404 0.278 1.0
I I5 1 0.404 0.596 0.722 1.0
I I6 1 0.904 0.096 0.778 1.0
I I7 1 0.096 0.904 0.222 1.0
Cl Cl8 1 0.206 0.794 0.667 1.0
Cl Cl9 1 0.794 0.206 0.333 1.0
Cl Cl10 1 0.294 0.706 0.167 1.0
Cl Cl11 1 0.706 0.294 0.833 1.0
O O12 1 0.406 0.211 0.435 1.0
O O13 1 0.211 0.406 0.565 1.0
O O14 1 0.711 0.906 0.935 1.0
O O15 1 0.906 0.711 0.065 1.0
O O16 1 0.594 0.789 0.565 1.0
O O17 1 0.789 0.594 0.435 1.0
O O18 1 0.289 0.094 0.065 1.0
O O19 1 0.094 0.289 0.935 1.0
O O20 1 0.486 0.514 0.222 1.0
O O21 1 0.514 0.486 0.778 1.0
O O22 1 0.014 0.986 0.722 1.0
O O23 1 0.986 0.014 0.278 1.0
[/CIF]
| false |
Li2V(OF)2 | 3.018839 | P2_1/m | 11 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.871
_cell_length_b 6.320
_cell_length_c 6.627
_cell_angle_alpha 66.190
_cell_angle_beta 89.992
_cell_angle_gamma 89.999
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V(OF)2
_chemical_formula_sum 'Li4 V2 O4 F4'
_cell_volume 148.317
_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
F F0 1 0.259 0.276 0.151 1.0
F F1 1 0.758 0.724 0.849 1.0
F F2 1 0.258 0.111 0.627 1.0
F F3 1 0.757 0.889 0.373 1.0
Li Li4 1 0.759 0.217 0.229 1.0
Li Li5 1 0.258 0.783 0.770 1.0
Li Li6 1 0.258 0.408 0.392 1.0
Li Li7 1 0.758 0.592 0.608 1.0
O O8 1 0.258 0.854 0.061 1.0
O O9 1 0.758 0.146 0.939 1.0
O O10 1 0.759 0.508 0.312 1.0
O O11 1 0.258 0.492 0.688 1.0
V V12 1 0.758 0.794 0.119 1.0
V V13 1 0.258 0.206 0.881 1.0
[/CIF]
| false |
Li9Mn2Co5O16 | 4.156481 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.908
_cell_length_b 7.712
_cell_length_c 7.782
_cell_angle_alpha 65.197
_cell_angle_beta 67.810
_cell_angle_gamma 68.597
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li9Mn2Co5O16
_chemical_formula_sum 'Li9 Mn2 Co5 O16'
_cell_volume 288.843
_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 0.129 0.368 0.876 1.0
Li Li1 1 0.000 0.000 0.000 1.0
Li Li2 1 0.376 0.124 0.633 1.0
Li Li3 1 0.251 0.751 0.750 1.0
Li Li4 1 0.624 0.876 0.367 1.0
Li Li5 1 0.500 0.500 0.500 1.0
Li Li6 1 0.871 0.632 0.124 1.0
Li Li7 1 0.749 0.249 0.250 1.0
Li Li8 1 0.500 0.000 0.000 1.0
Mn Mn9 1 0.745 0.753 0.750 1.0
Mn Mn10 1 0.255 0.247 0.250 1.0
Co Co11 1 0.622 0.365 0.876 1.0
Co Co12 1 0.378 0.635 0.124 1.0
Co Co13 1 0.126 0.881 0.364 1.0
Co Co14 1 0.000 0.500 0.500 1.0
Co Co15 1 0.874 0.119 0.636 1.0
O O16 1 0.741 0.516 0.979 1.0
O O17 1 0.598 0.141 0.131 1.0
O O18 1 0.989 0.253 0.750 1.0
O O19 1 0.872 0.877 0.853 1.0
O O20 1 0.242 0.015 0.482 1.0
O O21 1 0.098 0.638 0.617 1.0
O O22 1 0.483 0.738 0.253 1.0
O O23 1 0.356 0.375 0.369 1.0
O O24 1 0.517 0.262 0.747 1.0
O O25 1 0.402 0.859 0.869 1.0
O O26 1 0.758 0.985 0.518 1.0
O O27 1 0.644 0.625 0.631 1.0
O O28 1 0.011 0.747 0.250 1.0
O O29 1 0.902 0.362 0.383 1.0
O O30 1 0.259 0.484 0.021 1.0
O O31 1 0.128 0.123 0.147 1.0
[/CIF]
| false |
Li2Cr3WO8 | 5.114333 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.019
_cell_length_b 6.019
_cell_length_c 6.056
_cell_angle_alpha 89.753
_cell_angle_beta 60.265
_cell_angle_gamma 60.138
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr3WO8
_chemical_formula_sum 'Li2 Cr3 W1 O8'
_cell_volume 156.402
_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 0.500 0.500 0.000 1.0
Cr Cr1 1 0.000 0.500 1.000 1.0
Cr Cr2 1 0.500 1.000 1.000 1.0
Li Li3 1 0.738 0.131 0.389 1.0
Li Li4 1 0.262 0.869 0.611 1.0
O O5 1 0.467 0.268 0.797 1.0
O O6 1 0.533 0.732 0.203 1.0
O O7 1 0.021 0.714 0.244 1.0
O O8 1 0.474 0.261 0.241 1.0
O O9 1 0.022 0.264 0.245 1.0
O O10 1 0.978 0.736 0.755 1.0
O O11 1 0.526 0.739 0.759 1.0
O O12 1 0.979 0.286 0.756 1.0
W W13 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
Na7Y2P7O24 | 2.822539 | P2/c | 13 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.460
_cell_length_b 12.440
_cell_length_c 16.431
_cell_angle_alpha 82.149
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na7Y2P7O24
_chemical_formula_sum 'Na14 Y4 P14 O48'
_cell_volume 1105.491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.146 0.962 0.406 1.0
Na Na1 1 0.146 0.538 0.594 1.0
Na Na2 1 0.163 0.110 0.137 1.0
Na Na3 1 0.163 0.390 0.863 1.0
Na Na4 1 0.701 0.517 0.936 1.0
Na Na5 1 0.837 0.890 0.863 1.0
Na Na6 1 0.299 0.483 0.064 1.0
Na Na7 1 0.701 0.983 0.064 1.0
Na Na8 1 0.717 0.750 0.500 1.0
Na Na9 1 0.854 0.038 0.594 1.0
Na Na10 1 0.854 0.462 0.406 1.0
Na Na11 1 0.837 0.610 0.137 1.0
Na Na12 1 0.299 0.017 0.936 1.0
Na Na13 1 0.283 0.250 0.500 1.0
Y Y14 1 0.651 0.687 0.725 1.0
Y Y15 1 0.349 0.313 0.275 1.0
Y Y16 1 0.651 0.813 0.275 1.0
Y Y17 1 0.349 0.187 0.725 1.0
P P18 1 0.137 0.657 0.870 1.0
P P19 1 0.157 0.805 0.610 1.0
P P20 1 0.583 0.250 0.000 1.0
P P21 1 0.417 0.750 0.000 1.0
P P22 1 0.157 0.695 0.390 1.0
P P23 1 0.863 0.343 0.130 1.0
P P24 1 0.137 0.843 0.130 1.0
P P25 1 0.628 0.054 0.279 1.0
P P26 1 0.843 0.195 0.390 1.0
P P27 1 0.843 0.305 0.610 1.0
P P28 1 0.863 0.157 0.870 1.0
P P29 1 0.372 0.554 0.279 1.0
P P30 1 0.372 0.946 0.721 1.0
P P31 1 0.628 0.446 0.721 1.0
O O32 1 0.941 0.377 0.535 1.0
O O33 1 0.853 0.119 0.315 1.0
O O34 1 0.022 0.289 0.362 1.0
O O35 1 0.554 0.856 0.984 1.0
O O36 1 0.853 0.381 0.685 1.0
O O37 1 0.678 0.347 0.199 1.0
O O38 1 0.121 0.950 0.074 1.0
O O39 1 0.322 0.847 0.199 1.0
O O40 1 0.422 0.765 0.606 1.0
O O41 1 0.547 0.538 0.654 1.0
O O42 1 0.879 0.050 0.926 1.0
O O43 1 0.453 0.038 0.654 1.0
O O44 1 0.059 0.623 0.465 1.0
O O45 1 0.890 0.705 0.838 1.0
O O46 1 0.422 0.365 0.748 1.0
O O47 1 0.771 0.252 0.924 1.0
O O48 1 0.446 0.356 0.984 1.0
O O49 1 0.941 0.123 0.465 1.0
O O50 1 0.578 0.635 0.252 1.0
O O51 1 0.147 0.881 0.685 1.0
O O52 1 0.554 0.644 0.016 1.0
O O53 1 0.252 0.998 0.791 1.0
O O54 1 0.059 0.877 0.535 1.0
O O55 1 0.229 0.752 0.924 1.0
O O56 1 0.547 0.962 0.346 1.0
O O57 1 0.147 0.619 0.315 1.0
O O58 1 0.121 0.550 0.926 1.0
O O59 1 0.453 0.462 0.346 1.0
O O60 1 0.748 0.498 0.791 1.0
O O61 1 0.229 0.748 0.076 1.0
O O62 1 0.022 0.211 0.638 1.0
O O63 1 0.879 0.450 0.074 1.0
O O64 1 0.252 0.502 0.209 1.0
O O65 1 0.771 0.248 0.076 1.0
O O66 1 0.110 0.205 0.838 1.0
O O67 1 0.578 0.265 0.606 1.0
O O68 1 0.678 0.153 0.801 1.0
O O69 1 0.422 0.135 0.252 1.0
O O70 1 0.322 0.653 0.801 1.0
O O71 1 0.446 0.144 0.016 1.0
O O72 1 0.578 0.235 0.394 1.0
O O73 1 0.748 0.002 0.209 1.0
O O74 1 0.110 0.295 0.162 1.0
O O75 1 0.978 0.711 0.638 1.0
O O76 1 0.890 0.795 0.162 1.0
O O77 1 0.578 0.865 0.748 1.0
O O78 1 0.978 0.789 0.362 1.0
O O79 1 0.422 0.735 0.394 1.0
[/CIF]
| true |
Pd(Br2N)2 | 4.1314 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.254
_cell_length_b 7.254
_cell_length_c 3.468
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd(Br2N)2
_chemical_formula_sum 'Pd1 Br4 N2'
_cell_volume 182.497
_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
Pd Pd0 1 0.000 0.000 0.000 1.0
Br Br1 1 0.237 0.237 0.000 1.0
Br Br2 1 0.763 0.763 0.000 1.0
Br Br3 1 0.237 0.763 0.000 1.0
Br Br4 1 0.763 0.237 0.000 1.0
N N5 1 0.500 0.000 0.500 1.0
N N6 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
K4W11O35 | 5.452878 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.357
_cell_length_b 7.439
_cell_length_c 17.462
_cell_angle_alpha 86.402
_cell_angle_beta 84.927
_cell_angle_gamma 61.191
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4W11O35
_chemical_formula_sum 'K4 W11 O35'
_cell_volume 833.977
_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 0.053 0.882 0.014 1.0
K K1 1 0.981 0.020 0.243 1.0
K K2 1 0.977 0.930 0.749 1.0
K K3 1 0.882 0.179 0.494 1.0
W W4 1 0.539 0.476 0.863 1.0
W W5 1 0.499 0.464 0.153 1.0
W W6 1 0.496 0.488 0.636 1.0
W W7 1 0.036 0.511 0.343 1.0
W W8 1 0.031 0.464 0.909 1.0
W W9 1 0.012 0.449 0.131 1.0
W W10 1 0.004 0.494 0.634 1.0
W W11 1 0.524 0.962 0.141 1.0
W W12 1 0.491 0.967 0.668 1.0
W W13 1 0.519 0.964 0.383 1.0
W W14 1 0.411 0.048 0.838 1.0
O O15 1 0.553 0.454 0.762 1.0
O O16 1 0.657 0.106 0.374 1.0
O O17 1 0.579 0.159 0.857 1.0
O O18 1 0.566 0.186 0.182 1.0
O O19 1 0.489 0.495 0.536 1.0
O O20 1 0.212 0.540 0.134 1.0
O O21 1 0.200 0.567 0.670 1.0
O O22 1 0.167 0.654 0.319 1.0
O O23 1 0.289 0.518 0.919 1.0
O O24 1 0.196 0.279 0.397 1.0
O O25 1 0.180 0.346 0.816 1.0
O O26 1 0.216 0.171 0.137 1.0
O O27 1 0.216 0.209 0.646 1.0
O O28 1 0.010 0.560 0.535 1.0
O O29 1 0.013 0.467 0.019 1.0
O O30 1 0.764 0.682 0.385 1.0
O O31 1 0.872 0.721 0.879 1.0
O O32 1 0.816 0.735 0.143 1.0
O O33 1 0.786 0.734 0.686 1.0
O O34 1 0.323 0.000 0.306 1.0
O O35 1 0.175 0.123 0.932 1.0
O O36 1 0.526 0.874 0.261 1.0
O O37 1 0.135 0.042 0.863 1.0
O O38 1 0.802 0.370 0.144 1.0
O O39 1 0.806 0.395 0.635 1.0
O O40 1 0.000 0.428 0.252 1.0
O O41 1 0.796 0.394 0.906 1.0
O O42 1 0.537 0.926 0.027 1.0
O O43 1 0.601 0.077 0.043 1.0
O O44 1 0.652 0.076 0.597 1.0
O O45 1 0.616 0.174 0.673 1.0
O O46 1 0.440 0.941 0.480 1.0
O O47 1 0.494 0.743 0.859 1.0
O O48 1 0.431 0.743 0.141 1.0
O O49 1 0.389 0.784 0.663 1.0
[/CIF]
| false |
CrHO2 | 4.049822 | R3m | 160 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.794
_cell_length_b 4.794
_cell_length_c 4.794
_cell_angle_alpha 36.474
_cell_angle_beta 36.474
_cell_angle_gamma 36.474
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrHO2
_chemical_formula_sum 'Cr1 H1 O2'
_cell_volume 34.854
_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
Cr Cr0 1 0.002 0.002 0.002 1.0
H H1 1 0.514 0.514 0.514 1.0
O O2 1 0.406 0.406 0.406 1.0
O O3 1 0.592 0.592 0.592 1.0
[/CIF]
| false |
Ga2NiP3H8NO14 | 3.148328 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.321
_cell_length_b 8.321
_cell_length_c 8.906
_cell_angle_alpha 76.036
_cell_angle_beta 76.036
_cell_angle_gamma 74.634
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2NiP3H8NO14
_chemical_formula_sum 'Ga4 Ni2 P6 H16 N2 O28'
_cell_volume 566.595
_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 0.903 0.755 0.569 1.0
Ga Ga1 1 0.245 0.097 0.931 1.0
Ga Ga2 1 0.097 0.245 0.431 1.0
Ga Ga3 1 0.755 0.903 0.069 1.0
Ni Ni4 1 0.723 0.277 0.250 1.0
Ni Ni5 1 0.277 0.723 0.750 1.0
P P6 1 0.584 0.836 0.822 1.0
P P7 1 0.164 0.416 0.678 1.0
P P8 1 0.416 0.164 0.178 1.0
P P9 1 0.998 0.002 0.250 1.0
P P10 1 0.002 0.998 0.750 1.0
P P11 1 0.836 0.584 0.322 1.0
H H12 1 0.731 0.357 0.663 1.0
H H13 1 0.643 0.269 0.837 1.0
H H14 1 0.269 0.643 0.337 1.0
H H15 1 0.357 0.731 0.163 1.0
H H16 1 0.613 0.482 0.793 1.0
H H17 1 0.518 0.387 0.707 1.0
H H18 1 0.387 0.518 0.207 1.0
H H19 1 0.482 0.613 0.293 1.0
H H20 1 0.225 0.478 0.993 1.0
H H21 1 0.522 0.775 0.507 1.0
H H22 1 0.775 0.522 0.007 1.0
H H23 1 0.478 0.225 0.493 1.0
H H24 1 0.918 0.367 0.957 1.0
H H25 1 0.633 0.082 0.543 1.0
H H26 1 0.082 0.633 0.043 1.0
H H27 1 0.367 0.918 0.457 1.0
N N28 1 0.373 0.627 0.250 1.0
N N29 1 0.627 0.373 0.750 1.0
O O30 1 0.114 0.298 0.838 1.0
O O31 1 0.498 0.699 0.816 1.0
O O32 1 0.827 0.027 0.200 1.0
O O33 1 0.973 0.173 0.300 1.0
O O34 1 0.033 0.853 0.385 1.0
O O35 1 0.027 0.827 0.700 1.0
O O36 1 0.602 0.195 0.479 1.0
O O37 1 0.805 0.398 0.021 1.0
O O38 1 0.398 0.805 0.521 1.0
O O39 1 0.195 0.602 0.979 1.0
O O40 1 0.886 0.702 0.162 1.0
O O41 1 0.147 0.967 0.115 1.0
O O42 1 0.301 0.502 0.684 1.0
O O43 1 0.702 0.886 0.662 1.0
O O44 1 0.687 0.766 0.955 1.0
O O45 1 0.234 0.313 0.545 1.0
O O46 1 0.313 0.234 0.045 1.0
O O47 1 0.766 0.687 0.455 1.0
O O48 1 0.534 0.993 0.155 1.0
O O49 1 0.007 0.466 0.345 1.0
O O50 1 0.466 0.007 0.845 1.0
O O51 1 0.993 0.534 0.655 1.0
O O52 1 0.699 0.498 0.316 1.0
O O53 1 0.502 0.301 0.184 1.0
O O54 1 0.967 0.147 0.615 1.0
O O55 1 0.853 0.033 0.885 1.0
O O56 1 0.173 0.973 0.800 1.0
O O57 1 0.298 0.114 0.338 1.0
[/CIF]
| true |
DyGa | 8.162428 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.041
_cell_length_b 4.324
_cell_length_c 5.824
_cell_angle_alpha 111.794
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa
_chemical_formula_sum 'Dy2 Ga2'
_cell_volume 94.485
_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
Dy Dy0 1 0.250 0.861 0.722 1.0
Dy Dy1 1 0.750 0.139 0.278 1.0
Ga Ga2 1 0.250 0.575 0.150 1.0
Ga Ga3 1 0.750 0.425 0.850 1.0
[/CIF]
| false |
Th14Ag51 | 10.422723 | P-6 | 174 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.001
_cell_length_b 13.001
_cell_length_c 9.524
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th14Ag51
_chemical_formula_sum 'Th14 Ag51'
_cell_volume 1394.012
_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
Th Th0 1 0.667 0.333 0.306 1.0
Th Th1 1 0.667 0.333 0.694 1.0
Th Th2 1 0.936 0.223 0.000 1.0
Th Th3 1 0.777 0.713 0.000 1.0
Th Th4 1 0.287 0.064 0.000 1.0
Th Th5 1 0.381 0.447 0.000 1.0
Th Th6 1 0.553 0.933 0.000 1.0
Th Th7 1 0.067 0.619 0.000 1.0
Th Th8 1 0.342 0.863 0.500 1.0
Th Th9 1 0.137 0.479 0.500 1.0
Th Th10 1 0.521 0.658 0.500 1.0
Th Th11 1 0.993 0.806 0.500 1.0
Th Th12 1 0.194 0.187 0.500 1.0
Th Th13 1 0.813 0.007 0.500 1.0
Ag Ag14 1 0.290 0.842 0.153 1.0
Ag Ag15 1 0.158 0.448 0.153 1.0
Ag Ag16 1 0.552 0.710 0.153 1.0
Ag Ag17 1 0.048 0.832 0.151 1.0
Ag Ag18 1 0.168 0.216 0.151 1.0
Ag Ag19 1 0.784 0.952 0.151 1.0
Ag Ag20 1 0.048 0.832 0.849 1.0
Ag Ag21 1 0.168 0.216 0.849 1.0
Ag Ag22 1 0.784 0.952 0.849 1.0
Ag Ag23 1 0.290 0.842 0.847 1.0
Ag Ag24 1 0.158 0.448 0.847 1.0
Ag Ag25 1 0.552 0.710 0.847 1.0
Ag Ag26 1 0.002 0.232 0.331 1.0
Ag Ag27 1 0.768 0.770 0.331 1.0
Ag Ag28 1 0.230 0.998 0.331 1.0
Ag Ag29 1 0.328 0.434 0.332 1.0
Ag Ag30 1 0.566 0.894 0.332 1.0
Ag Ag31 1 0.106 0.672 0.332 1.0
Ag Ag32 1 0.328 0.434 0.668 1.0
Ag Ag33 1 0.566 0.894 0.668 1.0
Ag Ag34 1 0.106 0.672 0.668 1.0
Ag Ag35 1 0.002 0.232 0.669 1.0
Ag Ag36 1 0.768 0.770 0.669 1.0
Ag Ag37 1 0.230 0.998 0.669 1.0
Ag Ag38 1 0.333 0.667 0.000 1.0
Ag Ag39 1 0.000 0.000 0.000 1.0
Ag Ag40 1 0.333 0.667 0.296 1.0
Ag Ag41 1 0.000 0.000 0.296 1.0
Ag Ag42 1 0.000 0.000 0.704 1.0
Ag Ag43 1 0.333 0.667 0.704 1.0
Ag Ag44 1 0.477 0.068 0.234 1.0
Ag Ag45 1 0.932 0.409 0.234 1.0
Ag Ag46 1 0.591 0.523 0.234 1.0
Ag Ag47 1 0.862 0.603 0.239 1.0
Ag Ag48 1 0.397 0.259 0.239 1.0
Ag Ag49 1 0.741 0.138 0.239 1.0
Ag Ag50 1 0.862 0.603 0.761 1.0
Ag Ag51 1 0.397 0.259 0.761 1.0
Ag Ag52 1 0.741 0.138 0.761 1.0
Ag Ag53 1 0.477 0.068 0.766 1.0
Ag Ag54 1 0.932 0.409 0.766 1.0
Ag Ag55 1 0.591 0.523 0.766 1.0
Ag Ag56 1 0.846 0.274 0.500 1.0
Ag Ag57 1 0.726 0.572 0.500 1.0
Ag Ag58 1 0.428 0.154 0.500 1.0
Ag Ag59 1 0.486 0.394 0.500 1.0
Ag Ag60 1 0.606 0.092 0.500 1.0
Ag Ag61 1 0.908 0.514 0.500 1.0
Ag Ag62 1 0.639 0.197 0.000 1.0
Ag Ag63 1 0.803 0.442 0.000 1.0
Ag Ag64 1 0.558 0.361 0.000 1.0
[/CIF]
| true |
U2SnIr2 | 15.328048 | P4/mbm | 127 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.650
_cell_length_b 7.650
_cell_length_c 3.625
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.004
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2SnIr2
_chemical_formula_sum 'U4 Sn2 Ir4'
_cell_volume 212.160
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.169 0.331 0.000 1.0
U U1 1 0.831 0.669 0.000 1.0
U U2 1 0.669 0.169 0.000 1.0
U U3 1 0.331 0.831 0.000 1.0
Sn Sn4 1 0.000 0.000 0.500 1.0
Sn Sn5 1 0.500 0.500 0.500 1.0
Ir Ir6 1 0.364 0.136 0.500 1.0
Ir Ir7 1 0.636 0.864 0.500 1.0
Ir Ir8 1 0.864 0.364 0.500 1.0
Ir Ir9 1 0.136 0.636 0.500 1.0
[/CIF]
| false |
Rb2MoAuF6 | 5.063314 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.447
_cell_length_b 6.447
_cell_length_c 6.447
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MoAuF6
_chemical_formula_sum 'Rb2 Mo1 Au1 F6'
_cell_volume 189.503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.250 0.250 0.250 1.0
Rb Rb1 1 0.750 0.750 0.750 1.0
Mo Mo2 1 0.000 0.000 0.000 1.0
Au Au3 1 0.500 0.500 0.500 1.0
F F4 1 0.228 0.772 0.228 1.0
F F5 1 0.772 0.772 0.228 1.0
F F6 1 0.772 0.228 0.772 1.0
F F7 1 0.772 0.228 0.228 1.0
F F8 1 0.228 0.772 0.772 1.0
F F9 1 0.228 0.228 0.772 1.0
[/CIF]
| false |
Ca2SnS4 | 2.930236 | P4_122 | 91 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.014
_cell_length_b 8.014
_cell_length_c 11.544
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SnS4
_chemical_formula_sum 'Ca8 Sn4 S16'
_cell_volume 741.518
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.263 0.000 0.250 1.0
Ca Ca1 1 0.737 0.000 0.750 1.0
Ca Ca2 1 0.000 0.263 0.500 1.0
Ca Ca3 1 0.000 0.737 0.000 1.0
Ca Ca4 1 0.244 0.244 0.875 1.0
Ca Ca5 1 0.756 0.756 0.375 1.0
Ca Ca6 1 0.756 0.244 0.125 1.0
Ca Ca7 1 0.244 0.756 0.625 1.0
Sn Sn8 1 0.256 0.500 0.250 1.0
Sn Sn9 1 0.744 0.500 0.750 1.0
Sn Sn10 1 0.500 0.256 0.500 1.0
Sn Sn11 1 0.500 0.744 0.000 1.0
S S12 1 0.037 0.269 0.254 1.0
S S13 1 0.963 0.731 0.754 1.0
S S14 1 0.731 0.037 0.504 1.0
S S15 1 0.269 0.963 0.004 1.0
S S16 1 0.963 0.269 0.746 1.0
S S17 1 0.037 0.731 0.246 1.0
S S18 1 0.269 0.037 0.496 1.0
S S19 1 0.731 0.963 0.996 1.0
S S20 1 0.495 0.272 0.275 1.0
S S21 1 0.505 0.728 0.775 1.0
S S22 1 0.728 0.495 0.525 1.0
S S23 1 0.272 0.505 0.025 1.0
S S24 1 0.505 0.272 0.725 1.0
S S25 1 0.495 0.728 0.225 1.0
S S26 1 0.272 0.495 0.475 1.0
S S27 1 0.728 0.505 0.975 1.0
[/CIF]
| false |
MoW(SeS)2 | 4.926811 | P3m1 | 156 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.254
_cell_length_b 3.254
_cell_length_c 36.892
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW(SeS)2
_chemical_formula_sum 'Mo2 W2 Se4 S4'
_cell_volume 338.275
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.000 0.000 0.094 1.0
Mo Mo1 1 0.000 0.000 0.470 1.0
W W2 1 0.333 0.667 0.282 1.0
W W3 1 0.333 0.667 0.658 1.0
Se Se4 1 0.000 0.000 0.328 1.0
Se Se5 1 0.333 0.667 0.424 1.0
Se Se6 1 0.333 0.667 0.516 1.0
Se Se7 1 0.000 0.000 0.235 1.0
S S8 1 0.000 0.000 0.700 1.0
S S9 1 0.333 0.667 0.052 1.0
S S10 1 0.333 0.667 0.136 1.0
S S11 1 0.000 0.000 0.616 1.0
[/CIF]
| false |
Fe2OF3 | 4.19483 | Pm | 6 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.144
_cell_length_b 4.839
_cell_length_c 24.034
_cell_angle_alpha 89.012
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2OF3
_chemical_formula_sum 'Fe10 O5 F15'
_cell_volume 365.540
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.000 0.964 0.005 1.0
Fe Fe1 1 0.000 0.018 0.801 1.0
Fe Fe2 1 0.000 0.981 0.605 1.0
Fe Fe3 1 0.000 0.975 0.406 1.0
Fe Fe4 1 0.000 0.972 0.206 1.0
Fe Fe5 1 0.500 0.469 0.894 1.0
Fe Fe6 1 0.500 0.523 0.698 1.0
Fe Fe7 1 0.500 0.514 0.498 1.0
Fe Fe8 1 0.500 0.511 0.298 1.0
Fe Fe9 1 0.500 0.505 0.098 1.0
O O10 1 0.500 0.820 0.638 1.0
O O11 1 0.500 0.813 0.438 1.0
O O12 1 0.500 0.801 0.037 1.0
O O13 1 0.500 0.810 0.238 1.0
O O14 1 0.000 0.306 0.864 1.0
F F15 1 0.500 0.800 0.845 1.0
F F16 1 0.000 0.693 0.939 1.0
F F17 1 0.000 0.714 0.542 1.0
F F18 1 0.000 0.712 0.341 1.0
F F19 1 0.000 0.711 0.140 1.0
F F20 1 0.000 0.709 0.745 1.0
F F21 1 0.000 0.305 0.656 1.0
F F22 1 0.000 0.295 0.257 1.0
F F23 1 0.000 0.285 0.057 1.0
F F24 1 0.000 0.297 0.457 1.0
F F25 1 0.500 0.194 0.962 1.0
F F26 1 0.500 0.214 0.758 1.0
F F27 1 0.500 0.198 0.559 1.0
F F28 1 0.500 0.196 0.360 1.0
F F29 1 0.500 0.194 0.160 1.0
[/CIF]
| false |
In2Pt | 10.704686 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.533
_cell_length_b 4.533
_cell_length_c 4.533
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Pt
_chemical_formula_sum 'In2 Pt1'
_cell_volume 65.884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.750 0.750 0.750 1.0
In In1 1 0.250 0.250 0.250 1.0
Pt Pt2 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
ZrWN3 | 7.715843 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.381
_cell_length_b 7.872
_cell_length_c 5.751
_cell_angle_alpha 94.299
_cell_angle_beta 92.629
_cell_angle_gamma 108.154
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrWN3
_chemical_formula_sum 'Zr4 W4 N12'
_cell_volume 272.961
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.231 0.467 0.451 1.0
Zr Zr1 1 0.769 0.533 0.549 1.0
Zr Zr2 1 0.102 0.841 0.126 1.0
Zr Zr3 1 0.898 0.159 0.874 1.0
W W4 1 0.570 0.677 0.975 1.0
W W5 1 0.430 0.323 0.025 1.0
W W6 1 0.682 0.084 0.365 1.0
W W7 1 0.318 0.916 0.635 1.0
N N8 1 0.366 0.034 0.326 1.0
N N9 1 0.634 0.966 0.674 1.0
N N10 1 0.851 0.703 0.848 1.0
N N11 1 0.149 0.297 0.152 1.0
N N12 1 0.791 0.933 0.173 1.0
N N13 1 0.209 0.067 0.827 1.0
N N14 1 0.104 0.691 0.433 1.0
N N15 1 0.896 0.309 0.567 1.0
N N16 1 0.684 0.254 0.100 1.0
N N17 1 0.316 0.746 0.900 1.0
N N18 1 0.547 0.562 0.270 1.0
N N19 1 0.453 0.438 0.730 1.0
[/CIF]
| false |
Na5Sc(C2O7)2 | 2.227551 | P-42_1c | 114 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.464
_cell_length_b 7.464
_cell_length_c 11.559
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5Sc(C2O7)2
_chemical_formula_sum 'Na10 Sc2 C8 O28'
_cell_volume 643.982
_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 0.000 0.000 0.500 1.0
Na Na1 1 0.500 0.500 0.000 1.0
Na Na2 1 0.693 0.804 0.708 1.0
Na Na3 1 0.193 0.696 0.792 1.0
Na Na4 1 0.307 0.196 0.708 1.0
Na Na5 1 0.807 0.304 0.792 1.0
Na Na6 1 0.804 0.307 0.292 1.0
Na Na7 1 0.696 0.807 0.208 1.0
Na Na8 1 0.196 0.693 0.292 1.0
Na Na9 1 0.304 0.193 0.208 1.0
Sc Sc10 1 0.500 0.500 0.500 1.0
Sc Sc11 1 0.000 0.000 0.000 1.0
C C12 1 0.787 0.673 0.421 1.0
C C13 1 0.287 0.827 0.079 1.0
C C14 1 0.213 0.327 0.421 1.0
C C15 1 0.713 0.173 0.079 1.0
C C16 1 0.673 0.213 0.579 1.0
C C17 1 0.827 0.713 0.921 1.0
C C18 1 0.327 0.787 0.579 1.0
C C19 1 0.173 0.287 0.921 1.0
O O20 1 0.672 0.587 0.355 1.0
O O21 1 0.172 0.913 0.145 1.0
O O22 1 0.328 0.413 0.355 1.0
O O23 1 0.828 0.087 0.145 1.0
O O24 1 0.587 0.328 0.645 1.0
O O25 1 0.913 0.828 0.855 1.0
O O26 1 0.413 0.672 0.645 1.0
O O27 1 0.087 0.172 0.855 1.0
O O28 1 0.754 0.658 0.532 1.0
O O29 1 0.254 0.842 0.968 1.0
O O30 1 0.246 0.342 0.532 1.0
O O31 1 0.746 0.158 0.968 1.0
O O32 1 0.658 0.246 0.468 1.0
O O33 1 0.842 0.746 0.032 1.0
O O34 1 0.342 0.754 0.468 1.0
O O35 1 0.158 0.254 0.032 1.0
O O36 1 0.915 0.764 0.379 1.0
O O37 1 0.415 0.736 0.121 1.0
O O38 1 0.085 0.236 0.379 1.0
O O39 1 0.585 0.264 0.121 1.0
O O40 1 0.764 0.085 0.621 1.0
O O41 1 0.736 0.585 0.879 1.0
O O42 1 0.236 0.915 0.621 1.0
O O43 1 0.264 0.415 0.879 1.0
O O44 1 0.000 0.500 0.660 1.0
O O45 1 0.500 0.000 0.840 1.0
O O46 1 0.500 0.000 0.340 1.0
O O47 1 0.000 0.500 0.160 1.0
[/CIF]
| false |
Mn2Be3(SiO4)3 | 3.278744 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.476
_cell_length_b 8.017
_cell_length_c 16.018
_cell_angle_alpha 60.679
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2Be3(SiO4)3
_chemical_formula_sum 'Mn8 Be12 Si12 O48'
_cell_volume 836.993
_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
Mn Mn0 1 0.461 0.161 0.091 1.0
Mn Mn1 1 0.039 0.161 0.591 1.0
Mn Mn2 1 0.539 0.839 0.909 1.0
Mn Mn3 1 0.961 0.839 0.409 1.0
Mn Mn4 1 0.554 0.814 0.432 1.0
Mn Mn5 1 0.054 0.186 0.068 1.0
Mn Mn6 1 0.446 0.186 0.568 1.0
Mn Mn7 1 0.946 0.814 0.932 1.0
Be Be8 1 0.839 0.805 0.767 1.0
Be Be9 1 0.660 0.162 0.403 1.0
Be Be10 1 0.160 0.838 0.097 1.0
Be Be11 1 0.340 0.838 0.597 1.0
Be Be12 1 0.840 0.162 0.903 1.0
Be Be13 1 0.162 0.475 0.418 1.0
Be Be14 1 0.662 0.525 0.082 1.0
Be Be15 1 0.838 0.525 0.582 1.0
Be Be16 1 0.338 0.475 0.918 1.0
Be Be17 1 0.661 0.805 0.267 1.0
Be Be18 1 0.161 0.195 0.233 1.0
Be Be19 1 0.339 0.195 0.733 1.0
Si Si20 1 0.224 0.810 0.767 1.0
Si Si21 1 0.724 0.190 0.733 1.0
Si Si22 1 0.776 0.190 0.233 1.0
Si Si23 1 0.276 0.810 0.267 1.0
Si Si24 1 0.734 0.466 0.920 1.0
Si Si25 1 0.234 0.534 0.580 1.0
Si Si26 1 0.266 0.534 0.080 1.0
Si Si27 1 0.766 0.466 0.420 1.0
Si Si28 1 0.234 0.161 0.902 1.0
Si Si29 1 0.734 0.839 0.598 1.0
Si Si30 1 0.766 0.839 0.098 1.0
Si Si31 1 0.266 0.161 0.402 1.0
O O32 1 0.131 0.719 0.041 1.0
O O33 1 0.032 0.775 0.823 1.0
O O34 1 0.532 0.225 0.677 1.0
O O35 1 0.968 0.225 0.177 1.0
O O36 1 0.468 0.775 0.323 1.0
O O37 1 0.533 0.366 0.961 1.0
O O38 1 0.033 0.633 0.539 1.0
O O39 1 0.467 0.633 0.039 1.0
O O40 1 0.967 0.366 0.461 1.0
O O41 1 0.035 0.072 0.894 1.0
O O42 1 0.535 0.928 0.606 1.0
O O43 1 0.965 0.928 0.106 1.0
O O44 1 0.128 0.081 0.350 1.0
O O45 1 0.628 0.919 0.150 1.0
O O46 1 0.872 0.919 0.650 1.0
O O47 1 0.372 0.081 0.850 1.0
O O48 1 0.631 0.281 0.459 1.0
O O49 1 0.465 0.072 0.394 1.0
O O50 1 0.369 0.719 0.541 1.0
O O51 1 0.869 0.281 0.959 1.0
O O52 1 0.770 0.941 0.476 1.0
O O53 1 0.626 0.285 0.145 1.0
O O54 1 0.874 0.285 0.645 1.0
O O55 1 0.374 0.715 0.855 1.0
O O56 1 0.739 0.267 0.808 1.0
O O57 1 0.239 0.733 0.692 1.0
O O58 1 0.261 0.733 0.192 1.0
O O59 1 0.761 0.267 0.308 1.0
O O60 1 0.731 0.617 0.809 1.0
O O61 1 0.231 0.383 0.691 1.0
O O62 1 0.269 0.383 0.191 1.0
O O63 1 0.769 0.617 0.309 1.0
O O64 1 0.234 0.383 0.867 1.0
O O65 1 0.734 0.617 0.633 1.0
O O66 1 0.766 0.617 0.133 1.0
O O67 1 0.266 0.383 0.367 1.0
O O68 1 0.736 0.950 0.802 1.0
O O69 1 0.236 0.050 0.698 1.0
O O70 1 0.264 0.050 0.198 1.0
O O71 1 0.764 0.950 0.302 1.0
O O72 1 0.780 0.588 0.978 1.0
O O73 1 0.280 0.412 0.522 1.0
O O74 1 0.220 0.412 0.022 1.0
O O75 1 0.720 0.588 0.478 1.0
O O76 1 0.730 0.941 0.976 1.0
O O77 1 0.230 0.059 0.524 1.0
O O78 1 0.270 0.059 0.024 1.0
O O79 1 0.126 0.715 0.355 1.0
[/CIF]
| true |
Mg6GaSb | 3.108629 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.215
_cell_length_b 6.261
_cell_length_c 6.261
_cell_angle_alpha 118.168
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6GaSb
_chemical_formula_sum 'Mg6 Ga1 Sb1'
_cell_volume 180.183
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.500 0.167 0.833 1.0
Mg Mg1 1 0.500 0.167 0.335 1.0
Mg Mg2 1 0.500 0.665 0.833 1.0
Mg Mg3 1 0.000 0.330 0.161 1.0
Mg Mg4 1 1.000 0.839 0.670 1.0
Mg Mg5 1 0.000 0.331 0.669 1.0
Mg Mg6 1 0.000 0.834 0.166 1.0
Sb Sb7 1 0.500 0.667 0.333 1.0
[/CIF]
| false |
SiPtSe | 9.425417 | Pca2_1 | 29 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.902
_cell_length_b 5.951
_cell_length_c 6.062
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiPtSe
_chemical_formula_sum 'Si4 Pt4 Se4'
_cell_volume 212.913
_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
Si Si0 1 0.614 0.887 0.875 1.0
Si Si1 1 0.114 0.113 0.125 1.0
Si Si2 1 0.114 0.613 0.875 1.0
Si Si3 1 0.614 0.387 0.125 1.0
Pt Pt4 1 0.995 0.482 0.229 1.0
Pt Pt5 1 0.495 0.518 0.771 1.0
Pt Pt6 1 0.495 0.018 0.229 1.0
Pt Pt7 1 0.995 0.982 0.771 1.0
Se Se8 1 0.390 0.114 0.640 1.0
Se Se9 1 0.890 0.886 0.360 1.0
Se Se10 1 0.890 0.386 0.640 1.0
Se Se11 1 0.390 0.614 0.360 1.0
[/CIF]
| false |
Li4MnCrO6 | 3.632123 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.014
_cell_length_b 8.731
_cell_length_c 9.776
_cell_angle_alpha 98.542
_cell_angle_beta 94.550
_cell_angle_gamma 90.099
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MnCrO6
_chemical_formula_sum 'Li16 Mn4 Cr4 O24'
_cell_volume 421.877
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.989 0.166 0.500 1.0
Li Li1 1 0.871 0.376 0.750 1.0
Li Li2 1 0.752 0.248 1.000 1.0
Li Li3 1 0.744 0.920 1.000 1.0
Li Li4 1 0.755 0.581 0.997 1.0
Li Li5 1 0.627 0.124 0.250 1.0
Li Li6 1 0.508 0.332 0.499 1.0
Li Li7 1 0.502 0.999 0.502 1.0
Li Li8 1 0.493 0.669 0.501 1.0
Li Li9 1 0.375 0.876 0.750 1.0
Li Li10 1 0.248 0.750 0.999 1.0
Li Li11 1 0.246 0.421 0.001 1.0
Li Li12 1 0.256 0.079 1.000 1.0
Li Li13 1 0.124 0.626 0.250 1.0
Li Li14 1 0.008 0.834 0.502 1.0
Li Li15 1 0.002 0.501 0.500 1.0
Mn Mn16 1 0.875 0.709 0.750 1.0
Mn Mn17 1 0.873 0.040 0.749 1.0
Mn Mn18 1 0.377 0.543 0.751 1.0
Mn Mn19 1 0.126 0.292 0.250 1.0
Cr Cr20 1 0.620 0.788 0.249 1.0
Cr Cr21 1 0.632 0.457 0.251 1.0
Cr Cr22 1 0.367 0.211 0.750 1.0
Cr Cr23 1 0.128 0.962 0.249 1.0
O O24 1 0.962 0.110 0.137 1.0
O O25 1 0.927 0.787 0.139 1.0
O O26 1 0.930 0.426 0.137 1.0
O O27 1 0.825 0.963 0.361 1.0
O O28 1 0.825 0.321 0.364 1.0
O O29 1 0.781 0.638 0.362 1.0
O O30 1 0.714 0.855 0.639 1.0
O O31 1 0.678 0.535 0.639 1.0
O O32 1 0.678 0.175 0.637 1.0
O O33 1 0.468 0.609 0.138 1.0
O O34 1 0.572 0.715 0.861 1.0
O O35 1 0.574 0.074 0.863 1.0
O O36 1 0.418 0.927 0.135 1.0
O O37 1 0.427 0.287 0.139 1.0
O O38 1 0.537 0.398 0.863 1.0
O O39 1 0.331 0.823 0.364 1.0
O O40 1 0.319 0.464 0.362 1.0
O O41 1 0.284 0.143 0.361 1.0
O O42 1 0.221 0.356 0.639 1.0
O O43 1 0.178 0.677 0.637 1.0
O O44 1 0.173 0.033 0.637 1.0
O O45 1 0.072 0.573 0.863 1.0
O O46 1 0.075 0.212 0.861 1.0
O O47 1 0.035 0.893 0.861 1.0
[/CIF]
| false |
Ca4Te5O14 | 4.581959 | Pbca | 61 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.069
_cell_length_b 15.979
_cell_length_c 16.757
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4Te5O14
_chemical_formula_sum 'Ca32 Te40 O112'
_cell_volume 2963.929
_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
Ca Ca0 1 0.381 0.738 0.319 1.0
Ca Ca1 1 0.886 0.090 0.012 1.0
Ca Ca2 1 0.386 0.910 0.488 1.0
Ca Ca3 1 0.614 0.090 0.512 1.0
Ca Ca4 1 0.119 0.738 0.819 1.0
Ca Ca5 1 0.123 0.264 0.010 1.0
Ca Ca6 1 0.877 0.736 0.990 1.0
Ca Ca7 1 0.884 0.256 0.855 1.0
Ca Ca8 1 0.619 0.762 0.819 1.0
Ca Ca9 1 0.114 0.410 0.512 1.0
Ca Ca10 1 0.623 0.736 0.490 1.0
Ca Ca11 1 0.116 0.744 0.145 1.0
Ca Ca12 1 0.119 0.238 0.681 1.0
Ca Ca13 1 0.384 0.744 0.645 1.0
Ca Ca14 1 0.884 0.756 0.645 1.0
Ca Ca15 1 0.377 0.764 0.990 1.0
Ca Ca16 1 0.116 0.244 0.355 1.0
Ca Ca17 1 0.384 0.244 0.855 1.0
Ca Ca18 1 0.386 0.410 0.012 1.0
Ca Ca19 1 0.614 0.590 0.988 1.0
Ca Ca20 1 0.123 0.764 0.490 1.0
Ca Ca21 1 0.616 0.256 0.355 1.0
Ca Ca22 1 0.377 0.264 0.510 1.0
Ca Ca23 1 0.381 0.238 0.181 1.0
Ca Ca24 1 0.877 0.236 0.510 1.0
Ca Ca25 1 0.886 0.590 0.488 1.0
Ca Ca26 1 0.881 0.762 0.319 1.0
Ca Ca27 1 0.619 0.262 0.681 1.0
Ca Ca28 1 0.114 0.910 0.988 1.0
Ca Ca29 1 0.623 0.236 0.010 1.0
Ca Ca30 1 0.616 0.756 0.145 1.0
Ca Ca31 1 0.881 0.262 0.181 1.0
Te Te32 1 0.112 0.592 0.654 1.0
Te Te33 1 0.872 0.085 0.347 1.0
Te Te34 1 0.602 0.410 0.159 1.0
Te Te35 1 0.898 0.910 0.841 1.0
Te Te36 1 0.136 0.407 0.175 1.0
Te Te37 1 0.628 0.085 0.847 1.0
Te Te38 1 0.136 0.907 0.325 1.0
Te Te39 1 0.626 0.398 0.513 1.0
Te Te40 1 0.398 0.090 0.659 1.0
Te Te41 1 0.128 0.415 0.847 1.0
Te Te42 1 0.374 0.602 0.487 1.0
Te Te43 1 0.864 0.093 0.675 1.0
Te Te44 1 0.626 0.898 0.987 1.0
Te Te45 1 0.128 0.915 0.653 1.0
Te Te46 1 0.888 0.908 0.154 1.0
Te Te47 1 0.636 0.593 0.325 1.0
Te Te48 1 0.126 0.102 0.513 1.0
Te Te49 1 0.898 0.410 0.659 1.0
Te Te50 1 0.888 0.408 0.346 1.0
Te Te51 1 0.612 0.408 0.846 1.0
Te Te52 1 0.112 0.092 0.846 1.0
Te Te53 1 0.372 0.415 0.347 1.0
Te Te54 1 0.872 0.585 0.153 1.0
Te Te55 1 0.636 0.093 0.175 1.0
Te Te56 1 0.374 0.102 0.013 1.0
Te Te57 1 0.628 0.585 0.653 1.0
Te Te58 1 0.874 0.398 0.013 1.0
Te Te59 1 0.398 0.590 0.841 1.0
Te Te60 1 0.126 0.602 0.987 1.0
Te Te61 1 0.364 0.907 0.825 1.0
Te Te62 1 0.388 0.592 0.154 1.0
Te Te63 1 0.102 0.090 0.159 1.0
Te Te64 1 0.372 0.915 0.153 1.0
Te Te65 1 0.602 0.910 0.341 1.0
Te Te66 1 0.388 0.092 0.346 1.0
Te Te67 1 0.612 0.908 0.654 1.0
Te Te68 1 0.102 0.590 0.341 1.0
Te Te69 1 0.364 0.407 0.675 1.0
Te Te70 1 0.864 0.593 0.825 1.0
Te Te71 1 0.874 0.898 0.487 1.0
O O72 1 0.031 0.166 0.920 1.0
O O73 1 0.255 0.841 0.886 1.0
O O74 1 0.278 0.170 0.299 1.0
O O75 1 0.557 0.989 0.419 1.0
O O76 1 0.722 0.330 0.799 1.0
O O77 1 0.939 0.170 0.282 1.0
O O78 1 0.255 0.341 0.614 1.0
O O79 1 0.969 0.334 0.420 1.0
O O80 1 0.742 0.877 0.876 1.0
O O81 1 0.495 0.631 0.572 1.0
O O82 1 0.931 0.179 0.740 1.0
O O83 1 0.755 0.159 0.614 1.0
O O84 1 0.431 0.321 0.740 1.0
O O85 1 0.469 0.666 0.080 1.0
O O86 1 0.751 0.052 0.759 1.0
O O87 1 0.216 0.534 0.581 1.0
O O88 1 0.061 0.830 0.718 1.0
O O89 1 0.515 0.325 0.105 1.0
O O90 1 0.005 0.131 0.428 1.0
O O91 1 0.222 0.170 0.799 1.0
O O92 1 0.191 0.707 0.014 1.0
O O93 1 0.443 0.511 0.919 1.0
O O94 1 0.439 0.830 0.218 1.0
O O95 1 0.485 0.175 0.605 1.0
O O96 1 0.995 0.869 0.572 1.0
O O97 1 0.939 0.670 0.218 1.0
O O98 1 0.278 0.670 0.201 1.0
O O99 1 0.284 0.534 0.081 1.0
O O100 1 0.242 0.856 0.588 1.0
O O101 1 0.258 0.856 0.088 1.0
O O102 1 0.309 0.207 0.986 1.0
O O103 1 0.061 0.330 0.782 1.0
O O104 1 0.242 0.356 0.912 1.0
O O105 1 0.784 0.466 0.419 1.0
O O106 1 0.251 0.948 0.741 1.0
O O107 1 0.258 0.123 0.124 1.0
O O108 1 0.485 0.675 0.895 1.0
O O109 1 0.057 0.511 0.419 1.0
O O110 1 0.258 0.623 0.376 1.0
O O111 1 0.251 0.448 0.759 1.0
O O112 1 0.245 0.341 0.114 1.0
O O113 1 0.561 0.670 0.718 1.0
O O114 1 0.809 0.793 0.514 1.0
O O115 1 0.755 0.659 0.886 1.0
O O116 1 0.943 0.489 0.581 1.0
O O117 1 0.009 0.647 0.912 1.0
O O118 1 0.245 0.841 0.386 1.0
O O119 1 0.242 0.623 0.876 1.0
O O120 1 0.784 0.966 0.081 1.0
O O121 1 0.491 0.647 0.412 1.0
O O122 1 0.778 0.830 0.201 1.0
O O123 1 0.015 0.675 0.395 1.0
O O124 1 0.249 0.948 0.241 1.0
O O125 1 0.431 0.821 0.760 1.0
O O126 1 0.443 0.011 0.581 1.0
O O127 1 0.069 0.821 0.260 1.0
O O128 1 0.716 0.966 0.581 1.0
O O129 1 0.495 0.131 0.928 1.0
O O130 1 0.469 0.166 0.420 1.0
O O131 1 0.995 0.369 0.928 1.0
O O132 1 0.943 0.989 0.919 1.0
O O133 1 0.242 0.123 0.624 1.0
O O134 1 0.758 0.144 0.412 1.0
O O135 1 0.509 0.353 0.588 1.0
O O136 1 0.509 0.853 0.912 1.0
O O137 1 0.015 0.175 0.105 1.0
O O138 1 0.691 0.293 0.486 1.0
O O139 1 0.745 0.659 0.386 1.0
O O140 1 0.284 0.034 0.419 1.0
O O141 1 0.569 0.679 0.260 1.0
O O142 1 0.758 0.877 0.376 1.0
O O143 1 0.991 0.353 0.088 1.0
O O144 1 0.258 0.356 0.412 1.0
O O145 1 0.031 0.666 0.580 1.0
O O146 1 0.491 0.147 0.088 1.0
O O147 1 0.249 0.448 0.259 1.0
O O148 1 0.309 0.707 0.514 1.0
O O149 1 0.749 0.052 0.259 1.0
O O150 1 0.005 0.631 0.072 1.0
O O151 1 0.216 0.034 0.919 1.0
O O152 1 0.969 0.834 0.080 1.0
O O153 1 0.569 0.179 0.240 1.0
O O154 1 0.505 0.869 0.072 1.0
O O155 1 0.931 0.679 0.760 1.0
O O156 1 0.742 0.377 0.624 1.0
O O157 1 0.505 0.369 0.428 1.0
O O158 1 0.778 0.330 0.299 1.0
O O159 1 0.515 0.825 0.395 1.0
O O160 1 0.985 0.825 0.895 1.0
O O161 1 0.561 0.170 0.782 1.0
O O162 1 0.991 0.853 0.412 1.0
O O163 1 0.758 0.644 0.088 1.0
O O164 1 0.751 0.552 0.741 1.0
O O165 1 0.557 0.489 0.081 1.0
O O166 1 0.057 0.011 0.081 1.0
O O167 1 0.691 0.793 0.014 1.0
O O168 1 0.191 0.207 0.486 1.0
O O169 1 0.531 0.334 0.920 1.0
O O170 1 0.722 0.830 0.701 1.0
O O171 1 0.742 0.644 0.588 1.0
O O172 1 0.745 0.159 0.114 1.0
O O173 1 0.222 0.670 0.701 1.0
O O174 1 0.758 0.377 0.124 1.0
O O175 1 0.749 0.552 0.241 1.0
O O176 1 0.716 0.466 0.919 1.0
O O177 1 0.531 0.834 0.580 1.0
O O178 1 0.809 0.293 0.986 1.0
O O179 1 0.985 0.325 0.605 1.0
O O180 1 0.439 0.330 0.282 1.0
O O181 1 0.009 0.147 0.588 1.0
O O182 1 0.069 0.321 0.240 1.0
O O183 1 0.742 0.144 0.912 1.0
[/CIF]
| true |
SiH3CNO | 0.873778 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.786
_cell_length_b 8.059
_cell_length_c 7.851
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiH3CNO
_chemical_formula_sum 'Si4 H12 C4 N4 O4'
_cell_volume 555.879
_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
Si Si0 1 0.255 0.750 0.842 1.0
Si Si1 1 0.755 0.750 0.658 1.0
Si Si2 1 0.745 0.250 0.158 1.0
Si Si3 1 0.245 0.250 0.342 1.0
H H4 1 0.202 0.750 0.662 1.0
H H5 1 0.702 0.750 0.838 1.0
H H6 1 0.798 0.250 0.338 1.0
H H7 1 0.298 0.250 0.162 1.0
H H8 1 0.345 0.597 0.874 1.0
H H9 1 0.845 0.903 0.626 1.0
H H10 1 0.655 0.097 0.126 1.0
H H11 1 0.155 0.403 0.374 1.0
H H12 1 0.655 0.403 0.126 1.0
H H13 1 0.155 0.097 0.374 1.0
H H14 1 0.345 0.903 0.874 1.0
H H15 1 0.845 0.597 0.626 1.0
C C16 1 0.014 0.750 0.094 1.0
C C17 1 0.514 0.750 0.406 1.0
C C18 1 0.986 0.250 0.906 1.0
C C19 1 0.486 0.250 0.594 1.0
N N20 1 0.096 0.750 0.971 1.0
N N21 1 0.596 0.750 0.529 1.0
N N22 1 0.904 0.250 0.029 1.0
N N23 1 0.404 0.250 0.471 1.0
O O24 1 0.928 0.750 0.211 1.0
O O25 1 0.428 0.750 0.289 1.0
O O26 1 0.072 0.250 0.789 1.0
O O27 1 0.572 0.250 0.711 1.0
[/CIF]
| false |
CoH20IN6(ClO2)2 | 2.052654 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.180
_cell_length_b 14.116
_cell_length_c 14.733
_cell_angle_alpha 90.000
_cell_angle_beta 112.955
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoH20IN6(ClO2)2
_chemical_formula_sum 'Co4 H80 I4 N24 Cl8 O16'
_cell_volume 1375.058
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.000 0.500 0.500 1.0
Co Co1 1 0.000 0.000 0.000 1.0
Co Co2 1 0.000 0.500 0.000 1.0
Co Co3 1 0.000 0.000 0.500 1.0
H H4 1 0.934 0.326 0.961 1.0
H H5 1 0.934 0.174 0.461 1.0
H H6 1 0.066 0.674 0.039 1.0
H H7 1 0.066 0.826 0.539 1.0
H H8 1 0.970 0.337 0.079 1.0
H H9 1 0.970 0.163 0.579 1.0
H H10 1 0.030 0.663 0.921 1.0
H H11 1 0.030 0.837 0.421 1.0
H H12 1 0.162 0.339 0.044 1.0
H H13 1 0.162 0.161 0.544 1.0
H H14 1 0.838 0.661 0.956 1.0
H H15 1 0.838 0.839 0.456 1.0
H H16 1 0.644 0.429 0.938 1.0
H H17 1 0.644 0.071 0.438 1.0
H H18 1 0.356 0.571 0.062 1.0
H H19 1 0.356 0.929 0.562 1.0
H H20 1 0.675 0.480 0.843 1.0
H H21 1 0.675 0.020 0.343 1.0
H H22 1 0.325 0.520 0.157 1.0
H H23 1 0.325 0.980 0.657 1.0
H H24 1 0.628 0.544 0.926 1.0
H H25 1 0.628 0.956 0.426 1.0
H H26 1 0.372 0.456 0.074 1.0
H H27 1 0.372 0.044 0.574 1.0
H H28 1 0.245 0.618 0.473 1.0
H H29 1 0.245 0.882 0.973 1.0
H H30 1 0.755 0.382 0.527 1.0
H H31 1 0.755 0.118 0.027 1.0
H H32 1 0.363 0.557 0.575 1.0
H H33 1 0.363 0.943 0.075 1.0
H H34 1 0.637 0.443 0.425 1.0
H H35 1 0.637 0.057 0.925 1.0
H H36 1 0.213 0.647 0.575 1.0
H H37 1 0.213 0.853 0.075 1.0
H H38 1 0.787 0.353 0.425 1.0
H H39 1 0.787 0.147 0.925 1.0
H H40 1 0.859 0.473 0.135 1.0
H H41 1 0.859 0.027 0.635 1.0
H H42 1 0.141 0.527 0.865 1.0
H H43 1 0.141 0.973 0.365 1.0
H H44 1 0.850 0.495 0.314 1.0
H H45 1 0.850 0.005 0.814 1.0
H H46 1 0.150 0.505 0.686 1.0
H H47 1 0.150 0.995 0.186 1.0
H H48 1 0.211 0.447 0.407 1.0
H H49 1 0.211 0.053 0.907 1.0
H H50 1 0.789 0.553 0.593 1.0
H H51 1 0.789 0.947 0.093 1.0
H H52 1 0.821 0.583 0.093 1.0
H H53 1 0.821 0.917 0.593 1.0
H H54 1 0.179 0.417 0.907 1.0
H H55 1 0.179 0.083 0.407 1.0
H H56 1 0.069 0.356 0.413 1.0
H H57 1 0.069 0.144 0.913 1.0
H H58 1 0.931 0.644 0.587 1.0
H H59 1 0.931 0.856 0.087 1.0
H H60 1 0.732 0.578 0.349 1.0
H H61 1 0.732 0.922 0.849 1.0
H H62 1 0.268 0.422 0.651 1.0
H H63 1 0.268 0.078 0.151 1.0
H H64 1 0.279 0.384 0.508 1.0
H H65 1 0.279 0.116 0.008 1.0
H H66 1 0.721 0.616 0.492 1.0
H H67 1 0.721 0.884 0.992 1.0
H H68 1 0.956 0.602 0.348 1.0
H H69 1 0.956 0.898 0.848 1.0
H H70 1 0.044 0.398 0.652 1.0
H H71 1 0.044 0.102 0.152 1.0
H H72 1 0.047 0.549 0.173 1.0
H H73 1 0.047 0.951 0.673 1.0
H H74 1 0.953 0.451 0.827 1.0
H H75 1 0.953 0.049 0.327 1.0
H H76 1 0.410 0.248 0.334 1.0
H H77 1 0.410 0.252 0.834 1.0
H H78 1 0.590 0.752 0.666 1.0
H H79 1 0.590 0.748 0.166 1.0
H H80 1 0.220 0.265 0.239 1.0
H H81 1 0.220 0.235 0.739 1.0
H H82 1 0.780 0.735 0.761 1.0
H H83 1 0.780 0.765 0.261 1.0
I I84 1 0.745 0.275 0.216 1.0
I I85 1 0.745 0.225 0.716 1.0
I I86 1 0.255 0.725 0.784 1.0
I I87 1 0.255 0.775 0.284 1.0
N N88 1 0.155 0.412 0.453 1.0
N N89 1 0.155 0.088 0.953 1.0
N N90 1 0.845 0.588 0.547 1.0
N N91 1 0.845 0.912 0.047 1.0
N N92 1 0.874 0.550 0.364 1.0
N N93 1 0.874 0.950 0.864 1.0
N N94 1 0.126 0.450 0.636 1.0
N N95 1 0.126 0.050 0.136 1.0
N N96 1 0.228 0.590 0.534 1.0
N N97 1 0.228 0.910 0.034 1.0
N N98 1 0.772 0.410 0.466 1.0
N N99 1 0.772 0.090 0.966 1.0
N N100 1 0.925 0.528 0.112 1.0
N N101 1 0.925 0.972 0.612 1.0
N N102 1 0.075 0.472 0.888 1.0
N N103 1 0.075 0.028 0.388 1.0
N N104 1 0.708 0.487 0.918 1.0
N N105 1 0.708 0.013 0.418 1.0
N N106 1 0.292 0.513 0.082 1.0
N N107 1 0.292 0.987 0.582 1.0
N N108 1 0.016 0.362 0.025 1.0
N N109 1 0.016 0.138 0.525 1.0
N N110 1 0.984 0.638 0.975 1.0
N N111 1 0.984 0.862 0.475 1.0
Cl Cl112 1 0.367 0.548 0.331 1.0
Cl Cl113 1 0.367 0.952 0.831 1.0
Cl Cl114 1 0.633 0.452 0.669 1.0
Cl Cl115 1 0.633 0.048 0.169 1.0
Cl Cl116 1 0.450 0.319 0.988 1.0
Cl Cl117 1 0.450 0.181 0.488 1.0
Cl Cl118 1 0.550 0.681 0.012 1.0
Cl Cl119 1 0.550 0.819 0.512 1.0
O O120 1 0.948 0.242 0.175 1.0
O O121 1 0.948 0.258 0.675 1.0
O O122 1 0.052 0.758 0.825 1.0
O O123 1 0.052 0.742 0.325 1.0
O O124 1 0.868 0.257 0.350 1.0
O O125 1 0.868 0.243 0.850 1.0
O O126 1 0.132 0.743 0.650 1.0
O O127 1 0.132 0.757 0.150 1.0
O O128 1 0.768 0.405 0.216 1.0
O O129 1 0.768 0.095 0.716 1.0
O O130 1 0.232 0.595 0.784 1.0
O O131 1 0.232 0.905 0.284 1.0
O O132 1 0.370 0.268 0.266 1.0
O O133 1 0.370 0.232 0.766 1.0
O O134 1 0.630 0.732 0.734 1.0
O O135 1 0.630 0.768 0.234 1.0
[/CIF]
| true |
Li2VFe(P2O7)2 | 2.891398 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.893
_cell_length_b 7.049
_cell_length_c 24.728
_cell_angle_alpha 90.095
_cell_angle_beta 89.970
_cell_angle_gamma 108.837
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VFe(P2O7)2
_chemical_formula_sum 'Li6 V3 Fe3 P12 O42'
_cell_volume 807.278
_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 0.176 0.675 0.379 1.0
Li Li1 1 0.176 0.676 0.046 1.0
Li Li2 1 0.176 0.677 0.712 1.0
Li Li3 1 0.824 0.325 0.879 1.0
Li Li4 1 0.825 0.324 0.545 1.0
Li Li5 1 0.824 0.325 0.213 1.0
V V6 1 0.215 0.728 0.833 1.0
V V7 1 0.215 0.728 0.167 1.0
V V8 1 0.784 0.271 0.667 1.0
Fe Fe9 1 0.217 0.733 0.500 1.0
Fe Fe10 1 0.784 0.268 0.333 1.0
Fe Fe11 1 0.783 0.268 0.000 1.0
P P12 1 0.401 0.522 0.940 1.0
P P13 1 0.399 0.522 0.606 1.0
P P14 1 0.401 0.522 0.273 1.0
P P15 1 0.213 0.086 0.739 1.0
P P16 1 0.212 0.085 0.405 1.0
P P17 1 0.213 0.086 0.072 1.0
P P18 1 0.787 0.915 0.905 1.0
P P19 1 0.787 0.913 0.572 1.0
P P20 1 0.787 0.915 0.239 1.0
P P21 1 0.600 0.478 0.773 1.0
P P22 1 0.600 0.478 0.440 1.0
P P23 1 0.601 0.478 0.106 1.0
O O24 1 0.050 0.853 0.892 1.0
O O25 1 0.050 0.853 0.225 1.0
O O26 1 0.051 0.853 0.558 1.0
O O27 1 0.132 0.886 0.102 1.0
O O28 1 0.131 0.886 0.768 1.0
O O29 1 0.133 0.884 0.435 1.0
O O30 1 0.188 0.483 0.988 1.0
O O31 1 0.188 0.482 0.321 1.0
O O32 1 0.187 0.482 0.654 1.0
O O33 1 0.247 0.507 0.219 1.0
O O34 1 0.247 0.507 0.885 1.0
O O35 1 0.248 0.507 0.551 1.0
O O36 1 0.397 0.605 0.774 1.0
O O37 1 0.398 0.605 0.440 1.0
O O38 1 0.398 0.605 0.107 1.0
O O39 1 0.603 0.918 0.855 1.0
O O40 1 0.601 0.916 0.522 1.0
O O41 1 0.602 0.918 0.189 1.0
O O42 1 0.596 0.754 0.949 1.0
O O43 1 0.595 0.753 0.616 1.0
O O44 1 0.596 0.754 0.283 1.0
O O45 1 0.404 0.248 0.783 1.0
O O46 1 0.405 0.247 0.116 1.0
O O47 1 0.405 0.246 0.449 1.0
O O48 1 0.398 0.083 0.689 1.0
O O49 1 0.399 0.083 0.356 1.0
O O50 1 0.399 0.084 0.022 1.0
O O51 1 0.602 0.394 0.940 1.0
O O52 1 0.602 0.395 0.607 1.0
O O53 1 0.602 0.394 0.274 1.0
O O54 1 0.752 0.494 0.719 1.0
O O55 1 0.753 0.492 0.385 1.0
O O56 1 0.752 0.493 0.051 1.0
O O57 1 0.813 0.518 0.821 1.0
O O58 1 0.813 0.518 0.487 1.0
O O59 1 0.813 0.518 0.154 1.0
O O60 1 0.868 0.116 0.935 1.0
O O61 1 0.868 0.116 0.268 1.0
O O62 1 0.868 0.114 0.601 1.0
O O63 1 0.951 0.148 0.725 1.0
O O64 1 0.948 0.145 0.392 1.0
O O65 1 0.949 0.147 0.059 1.0
[/CIF]
| true |
Zn3Co3(AsO4)4 | 4.621989 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.212
_cell_length_b 8.596
_cell_length_c 15.942
_cell_angle_alpha 69.108
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Co3(AsO4)4
_chemical_formula_sum 'Zn6 Co6 As8 O32'
_cell_volume 667.309
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.551 0.299 0.218 1.0
Zn Zn1 1 0.051 0.701 0.282 1.0
Zn Zn2 1 0.449 0.701 0.782 1.0
Zn Zn3 1 0.949 0.299 0.718 1.0
Zn Zn4 1 0.500 0.000 0.500 1.0
Zn Zn5 1 0.000 0.000 0.000 1.0
Co Co6 1 0.491 0.208 0.626 1.0
Co Co7 1 0.509 0.792 0.374 1.0
Co Co8 1 0.991 0.792 0.874 1.0
Co Co9 1 0.009 0.208 0.126 1.0
Co Co10 1 0.000 0.500 0.500 1.0
Co Co11 1 0.500 0.500 0.000 1.0
As As12 1 0.990 0.037 0.353 1.0
As As13 1 0.491 0.416 0.396 1.0
As As14 1 0.991 0.584 0.104 1.0
As As15 1 0.009 0.416 0.896 1.0
As As16 1 0.010 0.963 0.647 1.0
As As17 1 0.509 0.584 0.604 1.0
As As18 1 0.510 0.037 0.853 1.0
As As19 1 0.490 0.963 0.147 1.0
O O20 1 0.410 0.811 0.250 1.0
O O21 1 0.928 0.753 0.009 1.0
O O22 1 0.401 0.393 0.299 1.0
O O23 1 0.387 0.154 0.153 1.0
O O24 1 0.599 0.607 0.701 1.0
O O25 1 0.090 0.811 0.750 1.0
O O26 1 0.901 0.607 0.201 1.0
O O27 1 0.715 0.509 0.895 1.0
O O28 1 0.676 0.093 0.929 1.0
O O29 1 0.590 0.189 0.750 1.0
O O30 1 0.113 0.154 0.653 1.0
O O31 1 0.285 0.491 0.105 1.0
O O32 1 0.279 0.573 0.405 1.0
O O33 1 0.324 0.907 0.071 1.0
O O34 1 0.681 0.986 0.630 1.0
O O35 1 0.181 0.014 0.870 1.0
O O36 1 0.779 0.427 0.095 1.0
O O37 1 0.099 0.393 0.799 1.0
O O38 1 0.176 0.907 0.571 1.0
O O39 1 0.215 0.491 0.605 1.0
O O40 1 0.819 0.986 0.130 1.0
O O41 1 0.319 0.014 0.370 1.0
O O42 1 0.072 0.247 0.991 1.0
O O43 1 0.428 0.247 0.491 1.0
O O44 1 0.721 0.427 0.595 1.0
O O45 1 0.910 0.189 0.250 1.0
O O46 1 0.613 0.846 0.847 1.0
O O47 1 0.824 0.093 0.429 1.0
O O48 1 0.572 0.753 0.509 1.0
O O49 1 0.785 0.509 0.395 1.0
O O50 1 0.221 0.573 0.905 1.0
O O51 1 0.887 0.846 0.347 1.0
[/CIF]
| false |
Lu5Zr3(Ni4As3)4 | 9.100084 | P-62m | 189 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.883
_cell_length_b 12.730
_cell_length_c 12.731
_cell_angle_alpha 119.999
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5Zr3(Ni4As3)4
_chemical_formula_sum 'Lu5 Zr3 Ni16 As12'
_cell_volume 544.991
_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 0.500 0.000 0.181 1.0
Lu Lu1 1 0.500 0.181 0.000 1.0
Lu Lu2 1 0.500 0.819 0.819 1.0
Lu Lu3 1 0.000 0.333 0.667 1.0
Lu Lu4 1 0.000 0.667 0.333 1.0
Zr Zr5 1 0.000 1.000 0.562 1.0
Zr Zr6 1 0.000 0.562 0.000 1.0
Zr Zr7 1 0.000 0.438 0.438 1.0
Ni Ni8 1 0.500 1.000 0.723 1.0
Ni Ni9 1 0.500 0.723 0.000 1.0
Ni Ni10 1 0.500 0.277 0.277 1.0
Ni Ni11 1 0.000 0.191 0.373 1.0
Ni Ni12 1 0.000 0.182 0.809 1.0
Ni Ni13 1 0.000 0.627 0.818 1.0
Ni Ni14 1 0.000 0.818 0.627 1.0
Ni Ni15 1 0.000 0.373 0.191 1.0
Ni Ni16 1 0.000 0.809 0.182 1.0
Ni Ni17 1 0.500 0.122 0.482 1.0
Ni Ni18 1 0.500 0.360 0.878 1.0
Ni Ni19 1 0.500 0.518 0.640 1.0
Ni Ni20 1 0.500 0.640 0.518 1.0
Ni Ni21 1 0.500 0.482 0.122 1.0
Ni Ni22 1 0.500 0.878 0.360 1.0
Ni Ni23 1 0.000 0.000 0.000 1.0
As As24 1 0.000 0.000 0.823 1.0
As As25 1 0.000 0.823 0.000 1.0
As As26 1 0.000 0.177 0.177 1.0
As As27 1 0.500 0.308 0.481 1.0
As As28 1 0.500 0.173 0.692 1.0
As As29 1 0.500 0.519 0.827 1.0
As As30 1 0.500 0.827 0.519 1.0
As As31 1 0.500 0.481 0.308 1.0
As As32 1 0.500 0.692 0.173 1.0
As As33 1 0.000 0.000 0.354 1.0
As As34 1 0.000 0.354 0.000 1.0
As As35 1 0.000 0.646 0.646 1.0
[/CIF]
| false |
Ca2BClO3 | 2.697827 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.754
_cell_length_b 3.984
_cell_length_c 12.517
_cell_angle_alpha 79.682
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2BClO3
_chemical_formula_sum 'Ca8 B4 Cl4 O12'
_cell_volume 429.424
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.621 0.671 0.883 1.0
Ca Ca1 1 0.379 0.329 0.117 1.0
Ca Ca2 1 0.118 0.707 0.860 1.0
Ca Ca3 1 0.879 0.671 0.383 1.0
Ca Ca4 1 0.618 0.293 0.640 1.0
Ca Ca5 1 0.382 0.707 0.360 1.0
Ca Ca6 1 0.882 0.293 0.140 1.0
Ca Ca7 1 0.121 0.329 0.617 1.0
B B8 1 0.634 0.710 0.156 1.0
B B9 1 0.866 0.710 0.656 1.0
B B10 1 0.366 0.290 0.844 1.0
B B11 1 0.134 0.290 0.344 1.0
Cl Cl12 1 0.875 0.200 0.913 1.0
Cl Cl13 1 0.125 0.800 0.087 1.0
Cl Cl14 1 0.375 0.800 0.587 1.0
Cl Cl15 1 0.625 0.200 0.413 1.0
O O16 1 0.490 0.801 0.188 1.0
O O17 1 0.990 0.199 0.312 1.0
O O18 1 0.770 0.776 0.205 1.0
O O19 1 0.641 0.519 0.072 1.0
O O20 1 0.010 0.801 0.688 1.0
O O21 1 0.730 0.776 0.705 1.0
O O22 1 0.510 0.199 0.812 1.0
O O23 1 0.270 0.224 0.295 1.0
O O24 1 0.359 0.481 0.928 1.0
O O25 1 0.141 0.481 0.428 1.0
O O26 1 0.859 0.519 0.572 1.0
O O27 1 0.230 0.224 0.795 1.0
[/CIF]
| false |
Li3Fe2(CoO4)2 | 4.613906 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.728
_cell_length_b 5.770
_cell_length_c 5.753
_cell_angle_alpha 60.444
_cell_angle_beta 60.180
_cell_angle_gamma 89.565
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe2(CoO4)2
_chemical_formula_sum 'Li3 Fe2 Co2 O8'
_cell_volume 136.177
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.500 0.000 1.0
Li Li1 1 0.500 0.000 0.500 1.0
Li Li2 1 0.500 0.500 0.500 1.0
Fe Fe3 1 0.000 0.500 0.500 1.0
Fe Fe4 1 0.500 0.000 0.000 1.0
Co Co5 1 0.000 0.000 0.000 1.0
Co Co6 1 0.000 0.000 0.500 1.0
O O7 1 0.230 0.210 0.030 1.0
O O8 1 0.247 0.775 0.007 1.0
O O9 1 0.216 0.226 0.535 1.0
O O10 1 0.249 0.769 0.477 1.0
O O11 1 0.751 0.231 0.523 1.0
O O12 1 0.784 0.774 0.465 1.0
O O13 1 0.753 0.225 0.993 1.0
O O14 1 0.770 0.790 0.970 1.0
[/CIF]
| false |
VO2F | 3.453846 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.051
_cell_length_b 5.227
_cell_length_c 12.493
_cell_angle_alpha 89.740
_cell_angle_beta 92.311
_cell_angle_gamma 116.826
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO2F
_chemical_formula_sum 'V6 O12 F6'
_cell_volume 294.060
_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
V V0 1 0.192 0.877 0.836 1.0
V V1 1 0.115 0.766 0.332 1.0
V V2 1 0.500 0.500 0.000 1.0
V V3 1 0.500 0.500 0.500 1.0
V V4 1 0.885 0.234 0.668 1.0
V V5 1 0.808 0.123 0.164 1.0
O O6 1 0.315 0.701 0.446 1.0
O O7 1 0.083 0.505 0.249 1.0
O O8 1 0.917 0.495 0.751 1.0
O O9 1 0.685 0.299 0.554 1.0
O O10 1 0.030 0.986 0.221 1.0
O O11 1 0.634 0.366 0.108 1.0
O O12 1 0.769 0.630 0.386 1.0
O O13 1 0.970 0.014 0.779 1.0
O O14 1 0.426 0.161 0.917 1.0
O O15 1 0.574 0.839 0.083 1.0
O O16 1 0.231 0.370 0.614 1.0
O O17 1 0.366 0.634 0.892 1.0
F F18 1 0.566 0.035 0.282 1.0
F F19 1 0.434 0.965 0.718 1.0
F F20 1 0.903 0.696 0.951 1.0
F F21 1 0.761 0.822 0.584 1.0
F F22 1 0.239 0.178 0.416 1.0
F F23 1 0.097 0.304 0.049 1.0
[/CIF]
| false |
TiNiAs | 7.202397 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.751
_cell_length_b 6.254
_cell_length_c 7.135
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNiAs
_chemical_formula_sum 'Ti4 Ni4 As4'
_cell_volume 167.365
_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 0.474 0.179 1.0
Ti Ti1 1 0.750 0.974 0.321 1.0
Ti Ti2 1 0.250 0.526 0.821 1.0
Ti Ti3 1 0.250 0.026 0.679 1.0
Ni Ni4 1 0.750 0.354 0.562 1.0
Ni Ni5 1 0.750 0.854 0.938 1.0
Ni Ni6 1 0.250 0.646 0.438 1.0
Ni Ni7 1 0.250 0.146 0.062 1.0
As As8 1 0.750 0.235 0.878 1.0
As As9 1 0.750 0.735 0.622 1.0
As As10 1 0.250 0.765 0.122 1.0
As As11 1 0.250 0.265 0.378 1.0
[/CIF]
| false |
NaOsO3 | 8.012763 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.400
_cell_length_b 7.564
_cell_length_c 5.301
_cell_angle_alpha 89.999
_cell_angle_beta 90.002
_cell_angle_gamma 89.990
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaOsO3
_chemical_formula_sum 'Na4 Os4 O12'
_cell_volume 216.536
_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 0.043 0.250 0.989 1.0
Na Na1 1 0.957 0.750 0.011 1.0
Na Na2 1 0.543 0.250 0.511 1.0
Na Na3 1 0.457 0.750 0.489 1.0
Os Os4 1 0.000 1.000 0.500 1.0
Os Os5 1 1.000 0.500 0.500 1.0
Os Os6 1 0.500 0.500 1.000 1.0
Os Os7 1 0.500 1.000 1.000 1.0
O O8 1 0.477 0.250 0.087 1.0
O O9 1 0.523 0.750 0.913 1.0
O O10 1 0.977 0.250 0.413 1.0
O O11 1 0.023 0.750 0.587 1.0
O O12 1 0.293 0.045 0.705 1.0
O O13 1 0.707 0.545 0.296 1.0
O O14 1 0.707 0.955 0.295 1.0
O O15 1 0.293 0.455 0.704 1.0
O O16 1 0.793 0.455 0.796 1.0
O O17 1 0.207 0.955 0.205 1.0
O O18 1 0.207 0.545 0.204 1.0
O O19 1 0.793 0.045 0.795 1.0
[/CIF]
| false |
Sm2(InCo3)3 | 8.898345 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.368
_cell_length_b 11.368
_cell_length_c 4.033
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 155.109
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2(InCo3)3
_chemical_formula_sum 'Sm2 In3 Co9'
_cell_volume 219.376
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.688 0.325 0.000 1.0
Sm Sm1 1 0.325 0.688 0.000 1.0
In In2 1 0.804 0.208 0.500 1.0
In In3 1 0.208 0.804 0.500 1.0
In In4 1 1.000 1.000 0.000 1.0
Co Co5 1 0.882 0.120 0.000 1.0
Co Co6 1 0.660 0.845 0.500 1.0
Co Co7 1 0.120 0.882 0.000 1.0
Co Co8 1 0.845 0.660 0.500 1.0
Co Co9 1 0.562 0.440 0.000 1.0
Co Co10 1 0.498 0.498 0.500 1.0
Co Co11 1 0.440 0.562 0.000 1.0
Co Co12 1 0.153 0.338 0.500 1.0
Co Co13 1 0.338 0.153 0.500 1.0
[/CIF]
| false |
Li2MnV(PO4)3 | 2.901997 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.983
_cell_length_b 8.590
_cell_length_c 8.277
_cell_angle_alpha 59.387
_cell_angle_beta 63.771
_cell_angle_gamma 92.281
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnV(PO4)3
_chemical_formula_sum 'Li4 Mn2 V2 P6 O24'
_cell_volume 463.115
_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 0.141 0.740 0.179 1.0
Li Li1 1 0.372 0.207 0.364 1.0
Li Li2 1 0.862 0.928 0.403 1.0
Li Li3 1 0.865 0.262 0.815 1.0
Mn Mn4 1 0.050 0.352 0.299 1.0
Mn Mn5 1 0.953 0.646 0.703 1.0
V V6 1 0.565 0.849 0.299 1.0
V V7 1 0.439 0.146 0.706 1.0
P P8 1 0.255 0.035 0.211 1.0
P P9 1 0.249 0.454 0.506 1.0
P P10 1 0.250 0.747 0.786 1.0
P P11 1 0.755 0.249 0.210 1.0
P P12 1 0.757 0.544 0.493 1.0
P P13 1 0.749 0.971 0.782 1.0
O O14 1 0.090 0.842 0.371 1.0
O O15 1 0.281 0.110 0.983 1.0
O O16 1 0.216 0.172 0.276 1.0
O O17 1 0.215 0.495 0.321 1.0
O O18 1 0.089 0.433 0.701 1.0
O O19 1 0.114 0.786 0.718 1.0
O O20 1 0.422 0.998 0.208 1.0
O O21 1 0.297 0.266 0.585 1.0
O O22 1 0.413 0.620 0.396 1.0
O O23 1 0.200 0.539 0.975 1.0
O O24 1 0.272 0.886 0.849 1.0
O O25 1 0.432 0.804 0.578 1.0
O O26 1 0.571 0.192 0.409 1.0
O O27 1 0.738 0.112 0.145 1.0
O O28 1 0.806 0.459 0.023 1.0
O O29 1 0.590 0.382 0.603 1.0
O O30 1 0.726 0.741 0.397 1.0
O O31 1 0.576 0.008 0.791 1.0
O O32 1 0.891 0.206 0.281 1.0
O O33 1 0.917 0.559 0.302 1.0
O O34 1 0.793 0.504 0.677 1.0
O O35 1 0.794 0.842 0.707 1.0
O O36 1 0.710 0.888 0.018 1.0
O O37 1 0.898 0.171 0.628 1.0
[/CIF]
| false |
AlCoN2 | 4.559344 | Pna2_1 | 33 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.395
_cell_length_b 6.303
_cell_length_c 4.881
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCoN2
_chemical_formula_sum 'Al4 Co4 N8'
_cell_volume 165.973
_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
Al Al0 1 0.588 0.375 0.001 1.0
Al Al1 1 0.412 0.625 0.501 1.0
Al Al2 1 0.912 0.875 0.501 1.0
Al Al3 1 0.088 0.125 0.001 1.0
Co Co4 1 0.579 0.877 0.995 1.0
Co Co5 1 0.421 0.123 0.495 1.0
Co Co6 1 0.921 0.377 0.495 1.0
Co Co7 1 0.079 0.623 0.995 1.0
N N8 1 0.584 0.377 0.395 1.0
N N9 1 0.416 0.623 0.895 1.0
N N10 1 0.916 0.877 0.895 1.0
N N11 1 0.084 0.123 0.395 1.0
N N12 1 0.582 0.870 0.379 1.0
N N13 1 0.418 0.130 0.879 1.0
N N14 1 0.918 0.370 0.879 1.0
N N15 1 0.082 0.630 0.379 1.0
[/CIF]
| false |
Li2Mn3(BO3)3 | 3.133828 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.423
_cell_length_b 10.423
_cell_length_c 8.287
_cell_angle_alpha 66.609
_cell_angle_beta 66.609
_cell_angle_gamma 74.913
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3(BO3)3
_chemical_formula_sum 'Li8 Mn12 B12 O36'
_cell_volume 752.686
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.981 0.488 0.297 1.0
Li Li1 1 0.736 0.736 0.297 1.0
Li Li2 1 0.526 0.526 0.972 1.0
Li Li3 1 0.488 0.981 0.297 1.0
Li Li4 1 0.025 0.025 0.984 1.0
Li Li5 1 0.615 0.111 0.727 1.0
Li Li6 1 0.111 0.615 0.727 1.0
Li Li7 1 0.366 0.366 0.709 1.0
Mn Mn8 1 0.814 0.564 0.005 1.0
Mn Mn9 1 0.508 0.256 0.339 1.0
Mn Mn10 1 0.256 0.508 0.339 1.0
Mn Mn11 1 0.761 0.005 0.377 1.0
Mn Mn12 1 0.930 0.175 0.642 1.0
Mn Mn13 1 0.682 0.428 0.628 1.0
Mn Mn14 1 0.428 0.682 0.628 1.0
Mn Mn15 1 0.564 0.814 0.005 1.0
Mn Mn16 1 0.315 0.063 0.014 1.0
Mn Mn17 1 0.063 0.315 0.014 1.0
Mn Mn18 1 0.005 0.761 0.377 1.0
Mn Mn19 1 0.175 0.930 0.642 1.0
B B20 1 1.000 0.746 0.016 1.0
B B21 1 0.707 0.707 0.658 1.0
B B22 1 0.746 1.000 0.016 1.0
B B23 1 0.958 0.466 0.662 1.0
B B24 1 0.466 0.958 0.662 1.0
B B25 1 0.543 0.543 0.324 1.0
B B26 1 0.208 0.208 0.666 1.0
B B27 1 0.797 0.282 0.345 1.0
B B28 1 0.040 0.040 0.337 1.0
B B29 1 0.501 0.250 0.988 1.0
B B30 1 0.250 0.501 0.988 1.0
B B31 1 0.282 0.797 0.345 1.0
O O32 1 0.943 0.701 0.211 1.0
O O33 1 0.652 0.652 0.577 1.0
O O34 1 0.906 0.406 0.583 1.0
O O35 1 0.586 0.356 0.906 1.0
O O36 1 0.356 0.586 0.906 1.0
O O37 1 0.851 0.086 0.921 1.0
O O38 1 0.463 0.182 0.178 1.0
O O39 1 0.182 0.463 0.178 1.0
O O40 1 0.701 0.943 0.211 1.0
O O41 1 0.669 0.669 0.848 1.0
O O42 1 0.931 0.431 0.849 1.0
O O43 1 0.967 0.684 0.919 1.0
O O44 1 0.975 0.975 0.265 1.0
O O45 1 0.487 0.487 0.242 1.0
O O46 1 0.406 0.906 0.583 1.0
O O47 1 0.145 0.145 0.603 1.0
O O48 1 0.752 0.211 0.269 1.0
O O49 1 0.211 0.752 0.269 1.0
O O50 1 0.805 0.805 0.540 1.0
O O51 1 0.571 0.050 0.544 1.0
O O52 1 0.050 0.571 0.544 1.0
O O53 1 0.641 0.641 0.210 1.0
O O54 1 0.304 0.304 0.546 1.0
O O55 1 0.882 0.387 0.227 1.0
O O56 1 0.086 0.851 0.921 1.0
O O57 1 0.503 0.503 0.516 1.0
O O58 1 0.431 0.931 0.849 1.0
O O59 1 0.171 0.171 0.858 1.0
O O60 1 0.755 0.246 0.538 1.0
O O61 1 0.456 0.212 0.878 1.0
O O62 1 0.212 0.456 0.878 1.0
O O63 1 0.684 0.967 0.919 1.0
O O64 1 0.132 0.132 0.208 1.0
O O65 1 0.387 0.882 0.227 1.0
O O66 1 0.004 0.004 0.524 1.0
O O67 1 0.246 0.755 0.538 1.0
[/CIF]
| true |
Sr3Sn3Au8 | 10.842302 | Pnnm | 58 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.806
_cell_length_b 9.803
_cell_length_c 14.270
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Sn3Au8
_chemical_formula_sum 'Sr6 Sn6 Au16'
_cell_volume 672.260
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.500 0.505 0.304 1.0
Sr Sr1 1 0.500 0.495 0.696 1.0
Sr Sr2 1 0.000 0.005 0.196 1.0
Sr Sr3 1 0.000 0.995 0.804 1.0
Sr Sr4 1 0.500 0.500 0.000 1.0
Sr Sr5 1 0.000 0.000 0.500 1.0
Sn Sn6 1 0.500 0.155 0.327 1.0
Sn Sn7 1 0.500 0.845 0.673 1.0
Sn Sn8 1 0.000 0.655 0.173 1.0
Sn Sn9 1 0.000 0.345 0.827 1.0
Sn Sn10 1 0.000 0.500 0.500 1.0
Sn Sn11 1 0.500 0.000 0.000 1.0
Au Au12 1 0.500 0.698 0.498 1.0
Au Au13 1 0.500 0.302 0.502 1.0
Au Au14 1 0.000 0.198 0.002 1.0
Au Au15 1 0.000 0.802 0.998 1.0
Au Au16 1 0.500 0.779 0.127 1.0
Au Au17 1 0.500 0.221 0.873 1.0
Au Au18 1 0.000 0.279 0.373 1.0
Au Au19 1 0.000 0.721 0.627 1.0
Au Au20 1 0.500 0.784 0.865 1.0
Au Au21 1 0.500 0.216 0.135 1.0
Au Au22 1 0.000 0.284 0.635 1.0
Au Au23 1 0.000 0.716 0.365 1.0
Au Au24 1 0.500 0.876 0.341 1.0
Au Au25 1 0.500 0.124 0.659 1.0
Au Au26 1 0.000 0.376 0.159 1.0
Au Au27 1 0.000 0.624 0.841 1.0
[/CIF]
| false |
K4CO4 | 2.442317 | C2 | 5 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.112
_cell_length_b 6.112
_cell_length_c 5.679
_cell_angle_alpha 67.556
_cell_angle_beta 67.556
_cell_angle_gamma 55.652
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4CO4
_chemical_formula_sum 'K4 C1 O4'
_cell_volume 158.011
_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 0.813 0.885 0.482 1.0
K K1 1 0.513 0.761 0.133 1.0
K K2 1 0.115 0.187 0.518 1.0
K K3 1 0.239 0.487 0.867 1.0
C C4 1 0.743 0.257 0.000 1.0
O O5 1 0.802 0.031 0.919 1.0
O O6 1 0.969 0.198 0.081 1.0
O O7 1 0.505 0.315 0.214 1.0
O O8 1 0.685 0.495 0.786 1.0
[/CIF]
| false |
Ge3PbSe4 | 5.834949 | Pm | 6 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.996
_cell_length_b 4.596
_cell_length_c 11.482
_cell_angle_alpha 89.953
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge3PbSe4
_chemical_formula_sum 'Ge3 Pb1 Se4'
_cell_volume 210.866
_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
Ge Ge0 1 0.250 0.127 0.126 1.0
Ge Ge1 1 0.750 0.626 0.369 1.0
Ge Ge2 1 0.750 0.878 0.875 1.0
Pb Pb3 1 0.250 0.408 0.613 1.0
Se Se4 1 0.250 0.509 0.862 1.0
Se Se5 1 0.250 0.990 0.348 1.0
Se Se6 1 0.750 0.493 0.153 1.0
Se Se7 1 0.750 0.969 0.654 1.0
[/CIF]
| false |
HfGaRh2 | 12.337458 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.421
_cell_length_b 4.421
_cell_length_c 4.421
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGaRh2
_chemical_formula_sum 'Hf1 Ga1 Rh2'
_cell_volume 61.109
_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 0.750 0.750 0.750 1.0
Ga Ga1 1 0.250 0.250 0.250 1.0
Rh Rh2 1 0.000 0.000 0.000 1.0
Rh Rh3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Ba2SbI | 0.520447 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.334
_cell_length_b 13.334
_cell_length_c 13.334
_cell_angle_alpha 120.958
_cell_angle_beta 119.550
_cell_angle_gamma 89.565
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SbI
_chemical_formula_sum 'Ba2 Sb1 I1'
_cell_volume 1669.700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.000 0.235 0.235 1.0
Ba Ba1 1 0.000 0.765 0.765 1.0
Sb Sb2 1 0.000 0.000 0.000 1.0
I I3 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
Cd3C | 7.985963 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.172
_cell_length_b 4.172
_cell_length_c 4.172
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd3C
_chemical_formula_sum 'Cd3 C1'
_cell_volume 72.619
_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
Cd Cd0 1 0.000 0.500 0.500 1.0
Cd Cd1 1 0.500 0.000 0.500 1.0
Cd Cd2 1 0.500 0.500 0.000 1.0
C C3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
TmSnPt | 12.714751 | P-62m | 189 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.425
_cell_length_b 7.425
_cell_length_c 3.962
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSnPt
_chemical_formula_sum 'Tm3 Sn3 Pt3'
_cell_volume 189.132
_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
Tm Tm0 1 0.000 0.405 0.000 1.0
Tm Tm1 1 0.595 0.595 0.000 1.0
Tm Tm2 1 0.405 0.000 0.000 1.0
Sn Sn3 1 0.000 0.739 0.500 1.0
Sn Sn4 1 0.261 0.261 0.500 1.0
Sn Sn5 1 0.739 0.000 0.500 1.0
Pt Pt6 1 0.333 0.667 0.500 1.0
Pt Pt7 1 0.667 0.333 0.500 1.0
Pt Pt8 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
SrLaCoO4 | 6.104441 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.851
_cell_length_b 3.869
_cell_length_c 6.939
_cell_angle_alpha 106.162
_cell_angle_beta 106.095
_cell_angle_gamma 90.011
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaCoO4
_chemical_formula_sum 'Sr1 La1 Co1 O4'
_cell_volume 95.060
_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 0.995 0.995 0.991 1.0
La La1 1 0.642 0.642 0.284 1.0
O O2 1 0.167 0.167 0.334 1.0
O O3 1 0.827 0.826 0.653 1.0
O O4 1 0.006 0.507 0.013 1.0
O O5 1 0.505 0.005 0.009 1.0
Sr Sr6 1 0.358 0.358 0.715 1.0
[/CIF]
| false |
NaCdFe(PO4)2 | 3.965401 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.585
_cell_length_b 8.984
_cell_length_c 17.786
_cell_angle_alpha 91.846
_cell_angle_beta 106.239
_cell_angle_gamma 107.154
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCdFe(PO4)2
_chemical_formula_sum 'Na6 Cd6 Fe6 P12 O48'
_cell_volume 957.752
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.999 0.499 0.751 1.0
Na Na1 1 0.005 0.501 0.247 1.0
Na Na2 1 0.498 0.500 0.753 1.0
Na Na3 1 0.764 0.014 0.993 1.0
Na Na4 1 0.750 0.013 0.493 1.0
Na Na5 1 0.744 0.734 0.132 1.0
Cd Cd6 1 0.253 0.263 0.871 1.0
Cd Cd7 1 0.260 0.261 0.371 1.0
Cd Cd8 1 0.148 0.384 0.038 1.0
Cd Cd9 1 0.744 0.729 0.633 1.0
Cd Cd10 1 0.509 0.499 0.246 1.0
Cd Cd11 1 0.870 0.635 0.460 1.0
Fe Fe12 1 0.363 0.932 0.810 1.0
Fe Fe13 1 0.136 0.384 0.535 1.0
Fe Fe14 1 0.353 0.931 0.308 1.0
Fe Fe15 1 0.869 0.623 0.968 1.0
Fe Fe16 1 0.628 0.067 0.688 1.0
Fe Fe17 1 0.637 0.064 0.186 1.0
P P18 1 0.372 0.655 0.928 1.0
P P19 1 0.253 0.722 0.644 1.0
P P20 1 0.131 0.140 0.675 1.0
P P21 1 0.370 0.651 0.430 1.0
P P22 1 0.248 0.733 0.141 1.0
P P23 1 0.136 0.132 0.176 1.0
P P24 1 0.863 0.859 0.824 1.0
P P25 1 0.746 0.277 0.856 1.0
P P26 1 0.631 0.343 0.570 1.0
P P27 1 0.860 0.873 0.327 1.0
P P28 1 0.751 0.269 0.357 1.0
P P29 1 0.633 0.346 0.069 1.0
O O30 1 0.097 0.977 0.828 1.0
O O31 1 0.182 0.616 0.967 1.0
O O32 1 0.043 0.746 0.589 1.0
O O33 1 0.249 0.741 0.731 1.0
O O34 1 0.407 0.824 0.902 1.0
O O35 1 0.094 0.988 0.327 1.0
O O36 1 0.187 0.281 0.737 1.0
O O37 1 0.312 0.531 0.857 1.0
O O38 1 0.119 0.196 0.593 1.0
O O39 1 0.183 0.579 0.469 1.0
O O40 1 0.266 0.553 0.629 1.0
O O41 1 0.035 0.737 0.078 1.0
O O42 1 0.596 0.661 0.990 1.0
O O43 1 0.467 0.841 0.633 1.0
O O44 1 0.213 0.755 0.224 1.0
O O45 1 0.312 0.053 0.701 1.0
O O46 1 0.361 0.810 0.400 1.0
O O47 1 0.685 0.948 0.796 1.0
O O48 1 0.198 0.286 0.234 1.0
O O49 1 0.339 0.531 0.360 1.0
O O50 1 0.531 0.155 0.867 1.0
O O51 1 0.405 0.342 0.509 1.0
O O52 1 0.118 0.161 0.091 1.0
O O53 1 0.283 0.569 0.141 1.0
O O54 1 0.738 0.446 0.872 1.0
O O55 1 0.866 0.809 0.906 1.0
O O56 1 0.594 0.684 0.497 1.0
O O57 1 0.457 0.853 0.130 1.0
O O58 1 0.686 0.464 0.642 1.0
O O59 1 0.808 0.715 0.764 1.0
O O60 1 0.328 0.058 0.209 1.0
O O61 1 0.606 0.175 0.594 1.0
O O62 1 0.668 0.945 0.290 1.0
O O63 1 0.749 0.257 0.769 1.0
O O64 1 0.545 0.146 0.372 1.0
O O65 1 0.410 0.320 0.004 1.0
O O66 1 0.949 0.244 0.912 1.0
O O67 1 0.715 0.431 0.361 1.0
O O68 1 0.818 0.387 0.529 1.0
O O69 1 0.866 0.859 0.413 1.0
O O70 1 0.662 0.456 0.143 1.0
O O71 1 0.814 0.716 0.278 1.0
O O72 1 0.897 0.019 0.667 1.0
O O73 1 0.650 0.184 0.095 1.0
O O74 1 0.778 0.246 0.274 1.0
O O75 1 0.964 0.259 0.420 1.0
O O76 1 0.819 0.421 0.031 1.0
O O77 1 0.908 0.017 0.177 1.0
[/CIF]
| true |
SrI2 | 4.242869 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.015
_cell_length_b 8.501
_cell_length_c 12.536
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrI2
_chemical_formula_sum 'Sr4 I8'
_cell_volume 534.503
_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 0.250 0.132 0.170 1.0
Sr Sr1 1 0.750 0.632 0.330 1.0
Sr Sr2 1 0.250 0.368 0.670 1.0
Sr Sr3 1 0.750 0.868 0.830 1.0
I I4 1 0.250 0.377 0.392 1.0
I I5 1 0.250 0.881 0.378 1.0
I I6 1 0.750 0.381 0.122 1.0
I I7 1 0.250 0.619 0.878 1.0
I I8 1 0.250 0.123 0.892 1.0
I I9 1 0.750 0.877 0.108 1.0
I I10 1 0.750 0.119 0.622 1.0
I I11 1 0.750 0.623 0.608 1.0
[/CIF]
| false |
Fe3O4 | 4.858082 | Pbcm | 57 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.062
_cell_length_b 6.071
_cell_length_c 6.071
_cell_angle_alpha 60.161
_cell_angle_beta 60.048
_cell_angle_gamma 60.048
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O4
_chemical_formula_sum 'Fe6 O8'
_cell_volume 158.280
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.500 0.500 0.000 1.0
Fe Fe1 1 0.125 0.125 0.125 1.0
Fe Fe2 1 1.000 0.500 0.500 1.0
Fe Fe3 1 0.875 0.875 0.875 1.0
Fe Fe4 1 0.500 1.000 0.500 1.0
Fe Fe5 1 0.500 0.500 0.500 1.0
O O6 1 0.267 0.746 0.746 1.0
O O7 1 0.745 0.744 0.266 1.0
O O8 1 0.740 0.746 0.746 1.0
O O9 1 0.733 0.254 0.254 1.0
O O10 1 0.745 0.266 0.744 1.0
O O11 1 0.255 0.734 0.256 1.0
O O12 1 0.255 0.256 0.734 1.0
O O13 1 0.260 0.254 0.254 1.0
[/CIF]
| false |
UAl5Cu6 | 7.153038 | Fddd | 70 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.309
_cell_length_b 8.178
_cell_length_c 7.822
_cell_angle_alpha 80.201
_cell_angle_beta 51.412
_cell_angle_gamma 48.387
_symmetry_Int_Tables_number 1
_chemical_formula_structural UAl5Cu6
_chemical_formula_sum 'U2 Al10 Cu12'
_cell_volume 350.173
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.000 0.000 0.000 1.0
U U1 1 0.250 0.250 0.250 1.0
Al Al2 1 0.500 0.500 0.500 1.0
Al Al3 1 0.750 0.750 0.750 1.0
Al Al4 1 0.755 0.071 0.836 1.0
Al Al5 1 0.836 0.339 0.755 1.0
Al Al6 1 0.071 0.755 0.339 1.0
Al Al7 1 0.339 0.836 0.071 1.0
Al Al8 1 0.495 0.179 0.414 1.0
Al Al9 1 0.414 0.911 0.495 1.0
Al Al10 1 0.179 0.495 0.911 1.0
Al Al11 1 0.911 0.414 0.179 1.0
Cu Cu12 1 0.625 0.125 0.625 1.0
Cu Cu13 1 0.625 0.625 0.625 1.0
Cu Cu14 1 0.125 0.625 0.625 1.0
Cu Cu15 1 0.625 0.625 0.125 1.0
Cu Cu16 1 0.491 0.435 0.183 1.0
Cu Cu17 1 0.183 0.891 0.491 1.0
Cu Cu18 1 0.435 0.491 0.891 1.0
Cu Cu19 1 0.891 0.183 0.435 1.0
Cu Cu20 1 0.759 0.815 0.067 1.0
Cu Cu21 1 0.067 0.359 0.759 1.0
Cu Cu22 1 0.815 0.759 0.359 1.0
Cu Cu23 1 0.359 0.067 0.815 1.0
[/CIF]
| false |
Mg14MnCr | 2.156819 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.278
_cell_length_b 6.299
_cell_length_c 10.065
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.109
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14MnCr
_chemical_formula_sum 'Mg14 Mn1 Cr1'
_cell_volume 344.303
_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 0.168 0.334 0.625 1.0
Mg Mg1 1 0.168 0.834 0.625 1.0
Mg Mg2 1 0.665 0.333 0.125 1.0
Mg Mg3 1 0.666 0.333 0.625 1.0
Mg Mg4 1 0.665 0.832 0.125 1.0
Mg Mg5 1 0.666 0.833 0.625 1.0
Mg Mg6 1 0.327 0.164 0.365 1.0
Mg Mg7 1 0.327 0.164 0.885 1.0
Mg Mg8 1 0.327 0.663 0.365 1.0
Mg Mg9 1 0.327 0.663 0.885 1.0
Mg Mg10 1 0.838 0.169 0.372 1.0
Mg Mg11 1 0.838 0.169 0.878 1.0
Mg Mg12 1 0.838 0.669 0.372 1.0
Mg Mg13 1 0.838 0.669 0.878 1.0
Mn Mn14 1 0.169 0.334 0.125 1.0
Cr Cr15 1 0.171 0.836 0.125 1.0
[/CIF]
| false |
ZnH8N2(OF2)2 | 2.403819 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.747
_cell_length_b 5.998
_cell_length_c 8.406
_cell_angle_alpha 90.000
_cell_angle_beta 92.797
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnH8N2(OF2)2
_chemical_formula_sum 'Zn2 H16 N4 O4 F8'
_cell_volume 289.412
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.000 0.000 0.000 1.0
Zn Zn1 1 0.500 0.500 0.000 1.0
H H2 1 0.465 0.170 0.740 1.0
H H3 1 0.035 0.670 0.260 1.0
H H4 1 0.535 0.830 0.260 1.0
H H5 1 0.965 0.330 0.740 1.0
H H6 1 0.442 0.909 0.827 1.0
H H7 1 0.058 0.409 0.173 1.0
H H8 1 0.558 0.091 0.173 1.0
H H9 1 0.942 0.591 0.827 1.0
H H10 1 0.635 0.960 0.680 1.0
H H11 1 0.865 0.460 0.320 1.0
H H12 1 0.365 0.040 0.320 1.0
H H13 1 0.135 0.540 0.680 1.0
H H14 1 0.153 0.972 0.654 1.0
H H15 1 0.347 0.472 0.346 1.0
H H16 1 0.847 0.028 0.346 1.0
H H17 1 0.653 0.528 0.654 1.0
N N18 1 0.473 0.996 0.721 1.0
N N19 1 0.027 0.496 0.279 1.0
N N20 1 0.527 0.004 0.279 1.0
N N21 1 0.973 0.504 0.721 1.0
O O22 1 0.303 0.929 0.602 1.0
O O23 1 0.197 0.429 0.398 1.0
O O24 1 0.697 0.071 0.398 1.0
O O25 1 0.803 0.571 0.602 1.0
F F26 1 0.218 0.282 0.032 1.0
F F27 1 0.282 0.782 0.968 1.0
F F28 1 0.782 0.718 0.968 1.0
F F29 1 0.718 0.218 0.032 1.0
F F30 1 0.966 0.057 0.759 1.0
F F31 1 0.534 0.557 0.241 1.0
F F32 1 0.034 0.943 0.241 1.0
F F33 1 0.466 0.443 0.759 1.0
[/CIF]
| false |
Mg3Si4 | 2.295028 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.045
_cell_length_b 7.353
_cell_length_c 7.917
_cell_angle_alpha 74.219
_cell_angle_beta 71.621
_cell_angle_gamma 83.726
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si4
_chemical_formula_sum 'Mg6 Si8'
_cell_volume 268.081
_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 0.706 0.975 0.581 1.0
Mg Mg1 1 0.328 0.715 0.515 1.0
Mg Mg2 1 0.554 0.688 0.125 1.0
Mg Mg3 1 0.788 0.276 0.080 1.0
Mg Mg4 1 0.912 0.379 0.604 1.0
Mg Mg5 1 0.094 0.935 0.858 1.0
Si Si6 1 0.099 0.561 0.059 1.0
Si Si7 1 0.170 0.012 0.212 1.0
Si Si8 1 0.327 0.351 0.772 1.0
Si Si9 1 0.530 0.621 0.807 1.0
Si Si10 1 0.952 0.704 0.318 1.0
Si Si11 1 0.505 0.359 0.429 1.0
Si Si12 1 0.238 0.096 0.466 1.0
Si Si13 1 0.543 0.075 0.928 1.0
[/CIF]
| false |
TaO2F | 6.25212 | P4_2/mmc | 131 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.981
_cell_length_b 3.981
_cell_length_c 7.773
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaO2F
_chemical_formula_sum 'Ta2 O4 F2'
_cell_volume 123.207
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.000 0.000 0.000 1.0
Ta Ta1 1 0.000 0.000 0.500 1.0
O O2 1 0.000 0.000 0.250 1.0
O O3 1 0.000 0.000 0.750 1.0
O O4 1 0.500 0.000 0.000 1.0
O O5 1 0.000 0.500 0.500 1.0
F F6 1 0.000 0.500 0.000 1.0
F F7 1 0.500 0.000 0.500 1.0
[/CIF]
| false |