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 |
|---|---|---|---|---|---|
Li2V3WO8 | 4.982831 | C2 | 5 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.047
_cell_length_b 6.067
_cell_length_c 6.107
_cell_angle_alpha 119.665
_cell_angle_beta 89.999
_cell_angle_gamma 119.893
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V3WO8
_chemical_formula_sum 'Li2 V3 W1 O8'
_cell_volume 159.475
_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 0.131 0.261 0.389 1.0
Li Li1 1 0.869 0.739 0.611 1.0
O O2 1 0.266 0.533 0.795 1.0
O O3 1 0.734 0.467 0.205 1.0
O O4 1 0.263 0.527 0.244 1.0
O O5 1 0.266 0.984 0.251 1.0
O O6 1 0.718 0.985 0.251 1.0
O O7 1 0.282 0.016 0.749 1.0
O O8 1 0.733 0.015 0.749 1.0
O O9 1 0.737 0.473 0.756 1.0
V V10 1 0.000 0.500 0.999 1.0
V V11 1 0.501 0.500 0.001 1.0
V V12 1 0.500 0.000 0.000 1.0
W W13 1 0.500 1.000 0.500 1.0
[/CIF]
| false |
Li3V2H4(OF5)2 | 2.412892 | Pc | 7 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.436
_cell_length_b 7.845
_cell_length_c 11.873
_cell_angle_alpha 53.203
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V2H4(OF5)2
_chemical_formula_sum 'Li6 V4 H8 O4 F20'
_cell_volume 479.975
_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 0.727 0.717 0.777 1.0
Li Li1 1 0.733 0.232 0.771 1.0
Li Li2 1 0.277 0.774 0.729 1.0
Li Li3 1 0.267 0.232 0.271 1.0
Li Li4 1 0.723 0.774 0.229 1.0
Li Li5 1 0.273 0.717 0.277 1.0
V V6 1 0.019 0.746 0.003 1.0
V V7 1 0.480 0.250 0.002 1.0
V V8 1 0.981 0.746 0.503 1.0
V V9 1 0.520 0.250 0.502 1.0
H H10 1 0.073 0.363 0.967 1.0
H H11 1 0.414 0.899 0.956 1.0
H H12 1 0.925 0.120 0.531 1.0
H H13 1 0.927 0.363 0.467 1.0
H H14 1 0.589 0.637 0.527 1.0
H H15 1 0.586 0.899 0.456 1.0
H H16 1 0.075 0.120 0.031 1.0
H H17 1 0.411 0.637 0.027 1.0
O O18 1 0.165 0.243 0.996 1.0
O O19 1 0.328 0.769 0.986 1.0
O O20 1 0.835 0.243 0.496 1.0
O O21 1 0.672 0.769 0.486 1.0
F F22 1 0.774 0.266 0.989 1.0
F F23 1 0.019 0.653 0.885 1.0
F F24 1 0.735 0.720 0.018 1.0
F F25 1 0.991 0.022 0.844 1.0
F F26 1 0.937 0.478 0.666 1.0
F F27 1 0.505 0.116 0.902 1.0
F F28 1 0.984 0.844 0.619 1.0
F F29 1 0.478 0.547 0.822 1.0
F F30 1 0.226 0.266 0.489 1.0
F F31 1 0.526 0.952 0.681 1.0
F F32 1 0.981 0.653 0.385 1.0
F F33 1 0.560 0.373 0.604 1.0
F F34 1 0.009 0.022 0.344 1.0
F F35 1 0.265 0.720 0.518 1.0
F F36 1 0.063 0.478 0.166 1.0
F F37 1 0.495 0.116 0.402 1.0
F F38 1 0.016 0.844 0.119 1.0
F F39 1 0.522 0.547 0.322 1.0
F F40 1 0.474 0.952 0.181 1.0
F F41 1 0.440 0.373 0.104 1.0
[/CIF]
| false |
Li6Cu(B2O5)2 | 2.475847 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.898
_cell_length_b 9.354
_cell_length_c 14.191
_cell_angle_alpha 104.726
_cell_angle_beta 97.079
_cell_angle_gamma 93.980
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Cu(B2O5)2
_chemical_formula_sum 'Li18 Cu3 B12 O30'
_cell_volume 620.588
_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 0.958 0.194 0.184 1.0
Li Li1 1 0.042 0.806 0.816 1.0
Li Li2 1 0.934 0.623 0.969 1.0
Li Li3 1 0.066 0.377 0.031 1.0
Li Li4 1 0.913 0.917 0.186 1.0
Li Li5 1 0.087 0.083 0.814 1.0
Li Li6 1 0.787 0.056 0.367 1.0
Li Li7 1 0.213 0.944 0.633 1.0
Li Li8 1 0.664 0.857 0.512 1.0
Li Li9 1 0.336 0.143 0.488 1.0
Li Li10 1 0.634 0.567 0.088 1.0
Li Li11 1 0.366 0.433 0.912 1.0
Li Li12 1 0.615 0.826 0.686 1.0
Li Li13 1 0.385 0.174 0.314 1.0
Li Li14 1 0.564 0.434 0.397 1.0
Li Li15 1 0.436 0.566 0.603 1.0
Li Li16 1 0.505 0.597 0.804 1.0
Li Li17 1 0.495 0.403 0.196 1.0
Cu Cu18 1 0.000 0.000 0.000 1.0
Cu Cu19 1 0.698 0.682 0.330 1.0
Cu Cu20 1 0.302 0.318 0.670 1.0
B B21 1 0.919 0.548 0.669 1.0
B B22 1 0.081 0.452 0.331 1.0
B B23 1 0.830 0.316 0.520 1.0
B B24 1 0.170 0.684 0.480 1.0
B B25 1 0.797 0.341 0.816 1.0
B B26 1 0.203 0.659 0.184 1.0
B B27 1 0.724 0.107 0.669 1.0
B B28 1 0.276 0.893 0.331 1.0
B B29 1 0.588 0.225 0.005 1.0
B B30 1 0.412 0.775 0.995 1.0
B B31 1 0.540 0.001 0.853 1.0
B B32 1 0.460 0.999 0.147 1.0
O O33 1 0.970 0.411 0.900 1.0
O O34 1 0.030 0.589 0.100 1.0
O O35 1 0.935 0.743 0.455 1.0
O O36 1 0.065 0.257 0.545 1.0
O O37 1 0.882 0.216 0.751 1.0
O O38 1 0.118 0.784 0.249 1.0
O O39 1 0.839 0.195 0.047 1.0
O O40 1 0.161 0.805 0.953 1.0
O O41 1 0.835 0.976 0.642 1.0
O O42 1 0.165 0.024 0.358 1.0
O O43 1 0.813 0.473 0.302 1.0
O O44 1 0.187 0.527 0.698 1.0
O O45 1 0.808 0.968 0.867 1.0
O O46 1 0.192 0.032 0.133 1.0
O O47 1 0.779 0.657 0.719 1.0
O O48 1 0.221 0.343 0.281 1.0
O O49 1 0.764 0.455 0.579 1.0
O O50 1 0.236 0.545 0.421 1.0
O O51 1 0.644 0.251 0.438 1.0
O O52 1 0.356 0.749 0.562 1.0
O O53 1 0.648 0.074 0.227 1.0
O O54 1 0.352 0.926 0.773 1.0
O O55 1 0.560 0.878 0.082 1.0
O O56 1 0.440 0.122 0.918 1.0
O O57 1 0.531 0.871 0.375 1.0
O O58 1 0.469 0.129 0.625 1.0
O O59 1 0.527 0.648 0.958 1.0
O O60 1 0.473 0.352 0.042 1.0
O O61 1 0.538 0.385 0.795 1.0
O O62 1 0.462 0.615 0.205 1.0
[/CIF]
| true |
KH8O4F | 1.428808 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.318
_cell_length_b 6.655
_cell_length_c 6.827
_cell_angle_alpha 89.199
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH8O4F
_chemical_formula_sum 'K4 H32 O16 F4'
_cell_volume 605.070
_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 0.630 0.002 0.661 1.0
K K1 1 0.130 0.498 0.339 1.0
K K2 1 0.370 0.998 0.339 1.0
K K3 1 0.870 0.502 0.661 1.0
H H4 1 0.870 0.981 0.626 1.0
H H5 1 0.370 0.519 0.374 1.0
H H6 1 0.130 0.019 0.374 1.0
H H7 1 0.630 0.481 0.626 1.0
H H8 1 0.663 0.443 0.408 1.0
H H9 1 0.163 0.057 0.592 1.0
H H10 1 0.337 0.557 0.592 1.0
H H11 1 0.837 0.943 0.408 1.0
H H12 1 0.669 0.264 0.067 1.0
H H13 1 0.169 0.236 0.933 1.0
H H14 1 0.331 0.736 0.933 1.0
H H15 1 0.831 0.764 0.067 1.0
H H16 1 0.754 0.098 0.084 1.0
H H17 1 0.254 0.402 0.916 1.0
H H18 1 0.246 0.902 0.916 1.0
H H19 1 0.746 0.598 0.084 1.0
H H20 1 0.608 0.978 0.198 1.0
H H21 1 0.108 0.522 0.802 1.0
H H22 1 0.392 0.022 0.802 1.0
H H23 1 0.892 0.478 0.198 1.0
H H24 1 0.913 0.254 0.255 1.0
H H25 1 0.413 0.246 0.745 1.0
H H26 1 0.087 0.746 0.745 1.0
H H27 1 0.587 0.754 0.255 1.0
H H28 1 0.509 0.415 0.188 1.0
H H29 1 0.009 0.085 0.812 1.0
H H30 1 0.491 0.585 0.812 1.0
H H31 1 0.991 0.915 0.188 1.0
H H32 1 0.909 0.098 0.931 1.0
H H33 1 0.409 0.402 0.069 1.0
H H34 1 0.091 0.902 0.069 1.0
H H35 1 0.591 0.598 0.931 1.0
O O36 1 0.676 0.399 0.545 1.0
O O37 1 0.176 0.101 0.455 1.0
O O38 1 0.324 0.601 0.455 1.0
O O39 1 0.824 0.899 0.545 1.0
O O40 1 0.685 0.124 0.033 1.0
O O41 1 0.185 0.376 0.967 1.0
O O42 1 0.315 0.876 0.967 1.0
O O43 1 0.815 0.624 0.033 1.0
O O44 1 0.930 0.392 0.291 1.0
O O45 1 0.430 0.108 0.709 1.0
O O46 1 0.070 0.608 0.709 1.0
O O47 1 0.570 0.892 0.291 1.0
O O48 1 0.939 0.128 0.800 1.0
O O49 1 0.439 0.372 0.200 1.0
O O50 1 0.061 0.872 0.200 1.0
O O51 1 0.561 0.628 0.800 1.0
F F52 1 0.632 0.511 0.156 1.0
F F53 1 0.132 0.989 0.844 1.0
F F54 1 0.368 0.489 0.844 1.0
F F55 1 0.868 0.011 0.156 1.0
[/CIF]
| true |
Ni(HO)2 | 4.066291 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.473
_cell_length_b 5.461
_cell_length_c 5.461
_cell_angle_alpha 33.222
_cell_angle_beta 34.944
_cell_angle_gamma 34.944
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni(HO)2
_chemical_formula_sum 'Ni1 H2 O2'
_cell_volume 37.859
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.000 0.887 0.113 1.0
H H1 1 0.226 0.554 0.779 1.0
H H2 1 0.774 0.221 0.446 1.0
O O3 1 0.442 0.554 0.779 1.0
O O4 1 0.558 0.221 0.446 1.0
[/CIF]
| false |
CsTlF3 | 5.98711 | R3m | 160 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.782
_cell_length_b 4.782
_cell_length_c 4.782
_cell_angle_alpha 90.081
_cell_angle_beta 90.081
_cell_angle_gamma 90.081
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTlF3
_chemical_formula_sum 'Cs1 Tl1 F3'
_cell_volume 109.356
_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 0.054 0.054 0.054 1.0
Tl Tl1 1 0.547 0.547 0.547 1.0
F F2 1 0.047 0.543 0.543 1.0
F F3 1 0.543 0.543 0.047 1.0
F F4 1 0.543 0.047 0.543 1.0
[/CIF]
| false |
Mg6CoBi | 4.071961 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.866
_cell_length_b 6.300
_cell_length_c 6.300
_cell_angle_alpha 119.132
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CoBi
_chemical_formula_sum 'Mg6 Co1 Bi1'
_cell_volume 168.724
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.500 0.667 0.333 1.0
Co Co1 1 0.500 0.165 0.835 1.0
Mg Mg2 1 0.500 0.169 0.337 1.0
Mg Mg3 1 0.500 0.663 0.831 1.0
Mg Mg4 1 0.000 0.313 0.141 1.0
Mg Mg5 1 1.000 0.859 0.687 1.0
Mg Mg6 1 0.000 0.325 0.675 1.0
Mg Mg7 1 0.000 0.840 0.160 1.0
[/CIF]
| false |
NdSb2Pd | 7.92273 | P4/nmm | 129 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.782
_cell_length_b 5.782
_cell_length_c 6.196
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSb2Pd
_chemical_formula_sum 'Nd2 Sb4 Pd2'
_cell_volume 207.153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.750 0.750 0.670 1.0
Nd Nd1 1 0.250 0.250 0.330 1.0
Sb Sb2 1 0.750 0.750 0.162 1.0
Sb Sb3 1 0.250 0.250 0.838 1.0
Sb Sb4 1 0.750 0.250 0.500 1.0
Sb Sb5 1 0.250 0.750 0.500 1.0
Pd Pd6 1 0.750 0.250 0.000 1.0
Pd Pd7 1 0.250 0.750 0.000 1.0
[/CIF]
| false |
Nd4Co3Ge8 | 7.467232 | Pmm2 | 25 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.199
_cell_length_b 4.256
_cell_length_c 16.610
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4Co3Ge8
_chemical_formula_sum 'Nd4 Co3 Ge8'
_cell_volume 296.848
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.000 0.000 0.105 1.0
Nd Nd1 1 0.000 0.500 0.607 1.0
Nd Nd2 1 0.500 0.500 0.390 1.0
Nd Nd3 1 0.500 0.000 0.893 1.0
Co Co4 1 0.000 0.500 0.818 1.0
Co Co5 1 0.500 0.500 0.187 1.0
Co Co6 1 0.500 0.000 0.683 1.0
Ge Ge7 1 0.000 0.500 0.252 1.0
Ge Ge8 1 0.000 0.000 0.750 1.0
Ge Ge9 1 0.500 0.000 0.252 1.0
Ge Ge10 1 0.500 0.500 0.750 1.0
Ge Ge11 1 0.000 0.000 0.451 1.0
Ge Ge12 1 0.000 0.500 0.955 1.0
Ge Ge13 1 0.500 0.500 0.047 1.0
Ge Ge14 1 0.500 0.000 0.545 1.0
[/CIF]
| false |
LiCuCO3 | 3.539173 | P-6 | 174 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.194
_cell_length_b 8.194
_cell_length_c 3.159
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuCO3
_chemical_formula_sum 'Li3 Cu3 C3 O9'
_cell_volume 183.681
_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 0.631 0.671 0.500 1.0
Li Li1 1 0.329 0.959 0.500 1.0
Li Li2 1 0.041 0.369 0.500 1.0
Cu Cu3 1 0.335 0.302 0.000 1.0
Cu Cu4 1 0.967 0.665 0.000 1.0
Cu Cu5 1 0.698 0.033 0.000 1.0
C C6 1 0.667 0.333 0.500 1.0
C C7 1 0.333 0.667 0.000 1.0
C C8 1 0.000 0.000 0.500 1.0
O O9 1 0.557 0.406 0.500 1.0
O O10 1 0.594 0.151 0.500 1.0
O O11 1 0.849 0.443 0.500 1.0
O O12 1 0.515 0.732 0.000 1.0
O O13 1 0.914 0.097 0.500 1.0
O O14 1 0.218 0.485 0.000 1.0
O O15 1 0.903 0.817 0.500 1.0
O O16 1 0.183 0.086 0.500 1.0
O O17 1 0.268 0.782 0.000 1.0
[/CIF]
| false |
LiV(CO3)2 | 2.885164 | R32 | 155 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.059
_cell_length_b 6.059
_cell_length_c 6.059
_cell_angle_alpha 45.315
_cell_angle_beta 45.315
_cell_angle_gamma 45.315
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV(CO3)2
_chemical_formula_sum 'Li1 V1 C2 O6'
_cell_volume 102.389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.500 0.500 0.500 1.0
V V1 1 0.000 0.000 0.000 1.0
C C2 1 0.255 0.255 0.255 1.0
C C3 1 0.745 0.745 0.745 1.0
O O4 1 0.455 0.008 0.774 1.0
O O5 1 0.992 0.545 0.226 1.0
O O6 1 0.545 0.226 0.992 1.0
O O7 1 0.774 0.455 0.008 1.0
O O8 1 0.226 0.992 0.545 1.0
O O9 1 0.008 0.774 0.455 1.0
[/CIF]
| false |
Li3LaO3 | 3.871299 | P-31c | 163 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.073
_cell_length_b 6.073
_cell_length_c 11.159
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3LaO3
_chemical_formula_sum 'Li12 La4 O12'
_cell_volume 356.406
_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 0.058 0.365 0.558 1.0
Li Li1 1 0.942 0.306 0.058 1.0
Li Li2 1 0.365 0.058 0.058 1.0
Li Li3 1 0.058 0.694 0.942 1.0
Li Li4 1 0.306 0.942 0.558 1.0
Li Li5 1 0.942 0.635 0.442 1.0
Li Li6 1 0.365 0.306 0.442 1.0
Li Li7 1 0.635 0.694 0.558 1.0
Li Li8 1 0.694 0.635 0.058 1.0
Li Li9 1 0.306 0.365 0.942 1.0
Li Li10 1 0.635 0.942 0.942 1.0
Li Li11 1 0.694 0.058 0.442 1.0
La La12 1 0.333 0.667 0.250 1.0
La La13 1 0.667 0.333 0.750 1.0
La La14 1 0.000 0.000 0.750 1.0
La La15 1 0.000 0.000 0.250 1.0
O O16 1 0.036 0.333 0.383 1.0
O O17 1 0.964 0.297 0.883 1.0
O O18 1 0.036 0.703 0.117 1.0
O O19 1 0.964 0.667 0.617 1.0
O O20 1 0.297 0.964 0.383 1.0
O O21 1 0.333 0.036 0.883 1.0
O O22 1 0.703 0.667 0.883 1.0
O O23 1 0.333 0.297 0.617 1.0
O O24 1 0.667 0.703 0.383 1.0
O O25 1 0.297 0.333 0.117 1.0
O O26 1 0.667 0.964 0.117 1.0
O O27 1 0.703 0.036 0.617 1.0
[/CIF]
| false |
ErMnO3 | 8.192693 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.199
_cell_length_b 5.754
_cell_length_c 7.323
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.003
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMnO3
_chemical_formula_sum 'Er4 Mn4 O12'
_cell_volume 219.058
_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
Er Er0 1 0.019 0.916 0.750 1.0
Er Er1 1 0.519 0.584 0.250 1.0
Er Er2 1 0.481 0.416 0.750 1.0
Er Er3 1 0.981 0.084 0.250 1.0
Mn Mn4 1 0.500 0.000 0.500 1.0
Mn Mn5 1 1.000 0.500 0.500 1.0
Mn Mn6 1 1.000 0.500 1.000 1.0
Mn Mn7 1 0.500 0.000 0.000 1.0
O O8 1 0.699 0.327 0.443 1.0
O O9 1 0.199 0.173 0.557 1.0
O O10 1 0.801 0.827 0.057 1.0
O O11 1 0.301 0.673 0.943 1.0
O O12 1 0.301 0.673 0.557 1.0
O O13 1 0.801 0.827 0.443 1.0
O O14 1 0.199 0.173 0.943 1.0
O O15 1 0.699 0.327 0.057 1.0
O O16 1 0.121 0.457 0.250 1.0
O O17 1 0.621 0.043 0.750 1.0
O O18 1 0.379 0.957 0.250 1.0
O O19 1 0.879 0.543 0.750 1.0
[/CIF]
| false |
FeOF | 4.306591 | Pmn2_1 | 31 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.774
_cell_length_b 4.777
_cell_length_c 9.215
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeOF
_chemical_formula_sum 'Fe6 O6 F6'
_cell_volume 210.163
_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
Fe Fe0 1 0.973 0.720 0.668 1.0
Fe Fe1 1 0.973 0.720 0.332 1.0
Fe Fe2 1 0.056 0.770 0.000 1.0
Fe Fe3 1 0.556 0.230 0.500 1.0
Fe Fe4 1 0.473 0.280 0.832 1.0
Fe Fe5 1 0.473 0.280 0.168 1.0
O O6 1 0.191 0.572 0.170 1.0
O O7 1 0.191 0.572 0.830 1.0
O O8 1 0.316 0.081 0.000 1.0
O O9 1 0.691 0.428 0.670 1.0
O O10 1 0.691 0.428 0.330 1.0
O O11 1 0.816 0.919 0.500 1.0
F F12 1 0.198 0.530 0.500 1.0
F F13 1 0.302 0.047 0.664 1.0
F F14 1 0.302 0.047 0.336 1.0
F F15 1 0.698 0.470 0.000 1.0
F F16 1 0.802 0.953 0.836 1.0
F F17 1 0.802 0.953 0.164 1.0
[/CIF]
| false |
LiTi4O8 | 3.732863 | Pm | 6 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.974
_cell_length_b 5.067
_cell_length_c 9.637
_cell_angle_alpha 88.883
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTi4O8
_chemical_formula_sum 'Li1 Ti4 O8'
_cell_volume 145.199
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.500 0.065 0.465 1.0
Ti Ti1 1 0.000 0.961 0.861 1.0
Ti Ti2 1 0.000 0.535 0.356 1.0
Ti Ti3 1 0.500 0.474 0.644 1.0
Ti Ti4 1 0.500 0.042 0.133 1.0
O O5 1 0.000 0.830 0.229 1.0
O O6 1 0.500 0.808 0.965 1.0
O O7 1 0.500 0.697 0.468 1.0
O O8 1 0.000 0.678 0.726 1.0
O O9 1 0.500 0.308 0.282 1.0
O O10 1 0.000 0.291 0.532 1.0
O O11 1 0.000 0.199 0.035 1.0
O O12 1 0.500 0.172 0.772 1.0
[/CIF]
| false |
KAs4ClO6 | 3.65218 | P6/mmm | 191 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.253
_cell_length_b 5.253
_cell_length_c 8.946
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAs4ClO6
_chemical_formula_sum 'K1 As4 Cl1 O6'
_cell_volume 213.802
_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 0.000 0.000 0.500 1.0
As As1 1 0.333 0.667 0.796 1.0
As As2 1 0.667 0.333 0.796 1.0
As As3 1 0.667 0.333 0.204 1.0
As As4 1 0.333 0.667 0.204 1.0
Cl Cl5 1 0.000 0.000 0.000 1.0
O O6 1 0.500 0.000 0.686 1.0
O O7 1 0.500 0.000 0.314 1.0
O O8 1 0.500 0.500 0.686 1.0
O O9 1 0.000 0.500 0.686 1.0
O O10 1 0.500 0.500 0.314 1.0
O O11 1 0.000 0.500 0.314 1.0
[/CIF]
| false |
Cs3AlBr6 | 3.584658 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.401
_cell_length_b 8.401
_cell_length_c 8.401
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3AlBr6
_chemical_formula_sum 'Cs3 Al1 Br6'
_cell_volume 419.284
_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
Cs Cs2 1 0.500 0.500 0.500 1.0
Al Al3 1 0.000 0.000 0.000 1.0
Br Br4 1 0.787 0.213 0.213 1.0
Br Br5 1 0.213 0.213 0.787 1.0
Br Br6 1 0.213 0.787 0.787 1.0
Br Br7 1 0.213 0.787 0.213 1.0
Br Br8 1 0.787 0.213 0.787 1.0
Br Br9 1 0.787 0.787 0.213 1.0
[/CIF]
| false |
RbAg5Se3 | 6.938375 | P4/nbm | 125 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.996
_cell_length_b 5.996
_cell_length_c 11.473
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAg5Se3
_chemical_formula_sum 'Rb2 Ag10 Se6'
_cell_volume 412.450
_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 0.250 0.750 0.500 1.0
Rb Rb1 1 0.750 0.250 0.500 1.0
Ag Ag2 1 0.056 0.556 0.811 1.0
Ag Ag3 1 0.556 0.056 0.189 1.0
Ag Ag4 1 0.944 0.056 0.811 1.0
Ag Ag5 1 0.056 0.944 0.189 1.0
Ag Ag6 1 0.750 0.750 0.000 1.0
Ag Ag7 1 0.444 0.556 0.189 1.0
Ag Ag8 1 0.250 0.250 0.000 1.0
Ag Ag9 1 0.556 0.444 0.811 1.0
Ag Ag10 1 0.944 0.444 0.189 1.0
Ag Ag11 1 0.444 0.944 0.811 1.0
Se Se12 1 0.750 0.750 0.324 1.0
Se Se13 1 0.250 0.250 0.676 1.0
Se Se14 1 0.250 0.750 0.000 1.0
Se Se15 1 0.750 0.750 0.676 1.0
Se Se16 1 0.250 0.250 0.324 1.0
Se Se17 1 0.750 0.250 0.000 1.0
[/CIF]
| false |
Y2Bi2O7 | 5.755236 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.055
_cell_length_b 6.055
_cell_length_c 5.881
_cell_angle_alpha 84.214
_cell_angle_beta 84.214
_cell_angle_gamma 106.126
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Bi2O7
_chemical_formula_sum 'Y2 Bi2 O7'
_cell_volume 204.210
_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 0.308 0.692 0.000 1.0
Y Y1 1 0.692 0.308 0.000 1.0
Bi Bi2 1 0.741 0.741 0.394 1.0
Bi Bi3 1 0.259 0.259 0.606 1.0
O O4 1 0.946 0.586 0.182 1.0
O O5 1 0.586 0.946 0.182 1.0
O O6 1 0.543 0.543 0.745 1.0
O O7 1 0.000 0.000 0.500 1.0
O O8 1 0.457 0.457 0.255 1.0
O O9 1 0.054 0.414 0.818 1.0
O O10 1 0.414 0.054 0.818 1.0
[/CIF]
| false |
K3La2(NO3)9 | 2.444235 | P4_132 | 213 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.733
_cell_length_b 13.733
_cell_length_c 13.733
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3La2(NO3)9
_chemical_formula_sum 'K12 La8 N36 O108'
_cell_volume 2590.164
_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 0.313 0.437 0.875 1.0
K K1 1 0.437 0.875 0.313 1.0
K K2 1 0.937 0.625 0.687 1.0
K K3 1 0.375 0.187 0.563 1.0
K K4 1 0.687 0.937 0.625 1.0
K K5 1 0.563 0.375 0.187 1.0
K K6 1 0.125 0.813 0.063 1.0
K K7 1 0.063 0.125 0.813 1.0
K K8 1 0.875 0.313 0.437 1.0
K K9 1 0.625 0.687 0.937 1.0
K K10 1 0.813 0.063 0.125 1.0
K K11 1 0.187 0.563 0.375 1.0
La La12 1 0.798 0.702 0.298 1.0
La La13 1 0.452 0.048 0.952 1.0
La La14 1 0.298 0.798 0.702 1.0
La La15 1 0.202 0.202 0.202 1.0
La La16 1 0.952 0.452 0.048 1.0
La La17 1 0.548 0.548 0.548 1.0
La La18 1 0.702 0.298 0.798 1.0
La La19 1 0.048 0.952 0.452 1.0
N N20 1 0.762 0.625 0.512 1.0
N N21 1 0.899 0.089 0.360 1.0
N N22 1 0.661 0.851 0.390 1.0
N N23 1 0.601 0.911 0.860 1.0
N N24 1 0.149 0.890 0.839 1.0
N N25 1 0.101 0.589 0.140 1.0
N N26 1 0.860 0.601 0.911 1.0
N N27 1 0.625 0.512 0.762 1.0
N N28 1 0.125 0.988 0.238 1.0
N N29 1 0.589 0.140 0.101 1.0
N N30 1 0.390 0.661 0.851 1.0
N N31 1 0.875 0.488 0.262 1.0
N N32 1 0.411 0.640 0.399 1.0
N N33 1 0.890 0.839 0.149 1.0
N N34 1 0.610 0.161 0.649 1.0
N N35 1 0.488 0.262 0.875 1.0
N N36 1 0.851 0.390 0.661 1.0
N N37 1 0.375 0.012 0.738 1.0
N N38 1 0.339 0.351 0.110 1.0
N N39 1 0.238 0.125 0.988 1.0
N N40 1 0.360 0.899 0.089 1.0
N N41 1 0.512 0.762 0.625 1.0
N N42 1 0.911 0.860 0.601 1.0
N N43 1 0.140 0.101 0.589 1.0
N N44 1 0.738 0.375 0.012 1.0
N N45 1 0.649 0.610 0.161 1.0
N N46 1 0.161 0.649 0.610 1.0
N N47 1 0.640 0.399 0.411 1.0
N N48 1 0.399 0.411 0.640 1.0
N N49 1 0.839 0.149 0.890 1.0
N N50 1 0.110 0.339 0.351 1.0
N N51 1 0.988 0.238 0.125 1.0
N N52 1 0.012 0.738 0.375 1.0
N N53 1 0.351 0.110 0.339 1.0
N N54 1 0.089 0.360 0.899 1.0
N N55 1 0.262 0.875 0.488 1.0
O O56 1 0.009 0.155 0.157 1.0
O O57 1 0.405 0.241 0.907 1.0
O O58 1 0.157 0.009 0.155 1.0
O O59 1 0.845 0.657 0.491 1.0
O O60 1 0.245 0.666 0.574 1.0
O O61 1 0.416 0.495 0.676 1.0
O O62 1 0.907 0.405 0.241 1.0
O O63 1 0.491 0.845 0.657 1.0
O O64 1 0.361 0.307 0.190 1.0
O O65 1 0.875 0.554 0.196 1.0
O O66 1 0.255 0.334 0.074 1.0
O O67 1 0.310 0.639 0.807 1.0
O O68 1 0.741 0.593 0.595 1.0
O O69 1 0.407 0.095 0.759 1.0
O O70 1 0.430 0.603 0.908 1.0
O O71 1 0.060 0.057 0.611 1.0
O O72 1 0.074 0.255 0.334 1.0
O O73 1 0.755 0.166 0.926 1.0
O O74 1 0.342 0.353 0.680 1.0
O O75 1 0.908 0.430 0.603 1.0
O O76 1 0.389 0.560 0.443 1.0
O O77 1 0.345 0.843 0.509 1.0
O O78 1 0.375 0.946 0.804 1.0
O O79 1 0.745 0.834 0.426 1.0
O O80 1 0.095 0.759 0.407 1.0
O O81 1 0.440 0.943 0.111 1.0
O O82 1 0.190 0.361 0.307 1.0
O O83 1 0.125 0.054 0.304 1.0
O O84 1 0.574 0.245 0.666 1.0
O O85 1 0.005 0.324 0.916 1.0
O O86 1 0.353 0.680 0.342 1.0
O O87 1 0.926 0.755 0.166 1.0
O O88 1 0.897 0.092 0.930 1.0
O O89 1 0.611 0.060 0.057 1.0
O O90 1 0.092 0.930 0.897 1.0
O O91 1 0.509 0.345 0.843 1.0
O O92 1 0.592 0.570 0.103 1.0
O O93 1 0.991 0.655 0.343 1.0
O O94 1 0.820 0.658 0.853 1.0
O O95 1 0.647 0.180 0.158 1.0
O O96 1 0.554 0.196 0.875 1.0
O O97 1 0.824 0.584 0.995 1.0
O O98 1 0.889 0.940 0.557 1.0
O O99 1 0.842 0.147 0.320 1.0
O O100 1 0.593 0.595 0.741 1.0
O O101 1 0.696 0.625 0.446 1.0
O O102 1 0.426 0.745 0.834 1.0
O O103 1 0.408 0.070 0.397 1.0
O O104 1 0.103 0.592 0.570 1.0
O O105 1 0.676 0.416 0.495 1.0
O O106 1 0.196 0.875 0.554 1.0
O O107 1 0.304 0.125 0.054 1.0
O O108 1 0.320 0.842 0.147 1.0
O O109 1 0.560 0.443 0.389 1.0
O O110 1 0.505 0.176 0.084 1.0
O O111 1 0.595 0.741 0.593 1.0
O O112 1 0.307 0.190 0.361 1.0
O O113 1 0.930 0.897 0.092 1.0
O O114 1 0.057 0.611 0.060 1.0
O O115 1 0.259 0.093 0.905 1.0
O O116 1 0.666 0.574 0.245 1.0
O O117 1 0.807 0.310 0.639 1.0
O O118 1 0.946 0.804 0.375 1.0
O O119 1 0.054 0.304 0.125 1.0
O O120 1 0.193 0.810 0.861 1.0
O O121 1 0.916 0.005 0.324 1.0
O O122 1 0.343 0.991 0.655 1.0
O O123 1 0.905 0.259 0.093 1.0
O O124 1 0.111 0.440 0.943 1.0
O O125 1 0.139 0.693 0.690 1.0
O O126 1 0.147 0.320 0.842 1.0
O O127 1 0.995 0.824 0.584 1.0
O O128 1 0.759 0.407 0.095 1.0
O O129 1 0.166 0.926 0.755 1.0
O O130 1 0.180 0.158 0.647 1.0
O O131 1 0.639 0.807 0.310 1.0
O O132 1 0.843 0.509 0.345 1.0
O O133 1 0.334 0.074 0.255 1.0
O O134 1 0.084 0.505 0.176 1.0
O O135 1 0.158 0.647 0.180 1.0
O O136 1 0.693 0.690 0.139 1.0
O O137 1 0.070 0.397 0.408 1.0
O O138 1 0.446 0.696 0.625 1.0
O O139 1 0.584 0.995 0.824 1.0
O O140 1 0.943 0.111 0.440 1.0
O O141 1 0.397 0.408 0.070 1.0
O O142 1 0.557 0.889 0.940 1.0
O O143 1 0.940 0.557 0.889 1.0
O O144 1 0.603 0.908 0.430 1.0
O O145 1 0.834 0.426 0.745 1.0
O O146 1 0.155 0.157 0.009 1.0
O O147 1 0.810 0.861 0.193 1.0
O O148 1 0.324 0.916 0.005 1.0
O O149 1 0.690 0.139 0.693 1.0
O O150 1 0.443 0.389 0.560 1.0
O O151 1 0.176 0.084 0.505 1.0
O O152 1 0.625 0.446 0.696 1.0
O O153 1 0.495 0.676 0.416 1.0
O O154 1 0.804 0.375 0.946 1.0
O O155 1 0.861 0.193 0.810 1.0
O O156 1 0.241 0.907 0.405 1.0
O O157 1 0.655 0.343 0.991 1.0
O O158 1 0.657 0.491 0.845 1.0
O O159 1 0.658 0.853 0.820 1.0
O O160 1 0.680 0.342 0.353 1.0
O O161 1 0.853 0.820 0.658 1.0
O O162 1 0.093 0.905 0.259 1.0
O O163 1 0.570 0.103 0.592 1.0
[/CIF]
| true |
Na2ZnInP(SO6)2 | 3.237529 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.959
_cell_length_b 8.929
_cell_length_c 22.829
_cell_angle_alpha 89.933
_cell_angle_beta 90.000
_cell_angle_gamma 120.112
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZnInP(SO6)2
_chemical_formula_sum 'Na12 Zn6 In6 P6 S12 O72'
_cell_volume 1579.649
_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 0.000 0.638 0.245 1.0
Na Na1 1 0.637 0.638 0.745 1.0
Na Na2 1 0.662 0.960 0.581 1.0
Na Na3 1 0.298 0.960 0.081 1.0
Na Na4 1 0.694 0.029 0.912 1.0
Na Na5 1 0.334 0.029 0.412 1.0
Na Na6 1 0.987 0.992 0.497 1.0
Na Na7 1 0.005 0.992 0.997 1.0
Na Na8 1 0.661 0.321 0.830 1.0
Na Na9 1 0.659 0.321 0.330 1.0
Na Na10 1 0.335 0.661 0.164 1.0
Na Na11 1 0.326 0.661 0.664 1.0
Zn Zn12 1 0.993 0.003 0.350 1.0
Zn Zn13 1 0.010 0.003 0.850 1.0
Zn Zn14 1 0.668 0.329 0.683 1.0
Zn Zn15 1 0.660 0.329 0.183 1.0
Zn Zn16 1 0.314 0.664 0.016 1.0
Zn Zn17 1 0.349 0.664 0.516 1.0
In In18 1 0.998 0.996 0.651 1.0
In In19 1 0.998 0.996 0.151 1.0
In In20 1 0.668 0.341 0.984 1.0
In In21 1 0.673 0.341 0.484 1.0
In In22 1 0.344 0.677 0.317 1.0
In In23 1 0.333 0.677 0.817 1.0
P P24 1 0.299 0.006 0.252 1.0
P P25 1 0.707 0.006 0.752 1.0
P P26 1 0.664 0.625 0.586 1.0
P P27 1 0.961 0.625 0.086 1.0
P P28 1 0.330 0.966 0.920 1.0
P P29 1 0.636 0.966 0.420 1.0
S S30 1 0.705 0.703 0.251 1.0
S S31 1 0.999 0.295 0.251 1.0
S S32 1 0.296 0.295 0.751 1.0
S S33 1 0.999 0.703 0.751 1.0
S S34 1 0.967 0.339 0.584 1.0
S S35 1 0.369 0.037 0.583 1.0
S S36 1 0.668 0.037 0.083 1.0
S S37 1 0.372 0.339 0.084 1.0
S S38 1 0.627 0.667 0.917 1.0
S S39 1 0.040 0.370 0.917 1.0
S S40 1 0.330 0.370 0.417 1.0
S S41 1 0.040 0.667 0.417 1.0
O O42 1 0.211 0.025 0.307 1.0
O O43 1 0.813 0.787 0.303 1.0
O O44 1 0.976 0.189 0.303 1.0
O O45 1 0.214 0.189 0.803 1.0
O O46 1 0.973 0.787 0.803 1.0
O O47 1 0.813 0.025 0.807 1.0
O O48 1 0.782 0.967 0.695 1.0
O O49 1 0.194 0.220 0.697 1.0
O O50 1 0.033 0.809 0.697 1.0
O O51 1 0.776 0.809 0.197 1.0
O O52 1 0.026 0.220 0.197 1.0
O O53 1 0.185 0.967 0.195 1.0
O O54 1 0.884 0.360 0.637 1.0
O O55 1 0.483 0.121 0.634 1.0
O O56 1 0.644 0.521 0.642 1.0
O O57 1 0.877 0.521 0.142 1.0
O O58 1 0.638 0.121 0.134 1.0
O O59 1 0.476 0.360 0.137 1.0
O O60 1 0.443 0.298 0.031 1.0
O O61 1 0.853 0.547 0.030 1.0
O O62 1 0.695 0.137 0.028 1.0
O O63 1 0.441 0.137 0.528 1.0
O O64 1 0.694 0.547 0.530 1.0
O O65 1 0.854 0.298 0.531 1.0
O O66 1 0.539 0.690 0.968 1.0
O O67 1 0.145 0.451 0.969 1.0
O O68 1 0.308 0.861 0.976 1.0
O O69 1 0.553 0.861 0.476 1.0
O O70 1 0.306 0.451 0.469 1.0
O O71 1 0.151 0.690 0.468 1.0
O O72 1 0.111 0.637 0.361 1.0
O O73 1 0.515 0.889 0.365 1.0
O O74 1 0.358 0.474 0.363 1.0
O O75 1 0.116 0.474 0.863 1.0
O O76 1 0.374 0.889 0.865 1.0
O O77 1 0.526 0.637 0.861 1.0
O O78 1 0.030 0.828 0.412 1.0
O O79 1 0.814 0.984 0.411 1.0
O O80 1 0.178 0.193 0.412 1.0
O O81 1 0.015 0.193 0.912 1.0
O O82 1 0.170 0.984 0.911 1.0
O O83 1 0.798 0.828 0.912 1.0
O O84 1 0.980 0.177 0.589 1.0
O O85 1 0.197 0.022 0.589 1.0
O O86 1 0.827 0.815 0.588 1.0
O O87 1 0.988 0.815 0.088 1.0
O O88 1 0.825 0.022 0.089 1.0
O O89 1 0.196 0.177 0.089 1.0
O O90 1 0.685 0.165 0.744 1.0
O O91 1 0.472 0.319 0.746 1.0
O O92 1 0.838 0.533 0.745 1.0
O O93 1 0.694 0.533 0.245 1.0
O O94 1 0.847 0.319 0.246 1.0
O O95 1 0.480 0.165 0.244 1.0
O O96 1 0.648 0.512 0.921 1.0
O O97 1 0.863 0.350 0.921 1.0
O O98 1 0.504 0.147 0.923 1.0
O O99 1 0.643 0.147 0.423 1.0
O O100 1 0.487 0.350 0.421 1.0
O O101 1 0.865 0.512 0.421 1.0
O O102 1 0.356 0.493 0.076 1.0
O O103 1 0.146 0.650 0.081 1.0
O O104 1 0.510 0.863 0.078 1.0
O O105 1 0.352 0.863 0.578 1.0
O O106 1 0.504 0.650 0.581 1.0
O O107 1 0.138 0.493 0.576 1.0
O O108 1 0.305 0.831 0.255 1.0
O O109 1 0.528 0.680 0.255 1.0
O O110 1 0.157 0.473 0.255 1.0
O O111 1 0.316 0.473 0.755 1.0
O O112 1 0.152 0.680 0.755 1.0
O O113 1 0.526 0.831 0.755 1.0
[/CIF]
| true |
Li2MnF4 | 2.967926 | P4_322 | 95 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.130
_cell_length_b 6.130
_cell_length_c 8.625
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnF4
_chemical_formula_sum 'Li8 Mn4 F16'
_cell_volume 324.090
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.216 0.000 1.0
Li Li1 1 0.000 0.784 0.500 1.0
Li Li2 1 0.248 0.248 0.625 1.0
Li Li3 1 0.248 0.752 0.875 1.0
Li Li4 1 0.216 0.000 0.250 1.0
Li Li5 1 0.784 0.000 0.750 1.0
Li Li6 1 0.752 0.248 0.375 1.0
Li Li7 1 0.752 0.752 0.125 1.0
Mn Mn8 1 0.228 0.500 0.250 1.0
Mn Mn9 1 0.500 0.228 0.000 1.0
Mn Mn10 1 0.500 0.772 0.500 1.0
Mn Mn11 1 0.772 0.500 0.750 1.0
F F12 1 0.003 0.243 0.238 1.0
F F13 1 0.003 0.757 0.262 1.0
F F14 1 0.243 0.003 0.012 1.0
F F15 1 0.243 0.997 0.488 1.0
F F16 1 0.249 0.520 0.498 1.0
F F17 1 0.249 0.480 0.002 1.0
F F18 1 0.520 0.249 0.752 1.0
F F19 1 0.520 0.751 0.748 1.0
F F20 1 0.480 0.249 0.248 1.0
F F21 1 0.480 0.751 0.252 1.0
F F22 1 0.751 0.520 0.502 1.0
F F23 1 0.751 0.480 0.998 1.0
F F24 1 0.757 0.997 0.512 1.0
F F25 1 0.757 0.003 0.988 1.0
F F26 1 0.997 0.243 0.762 1.0
F F27 1 0.997 0.757 0.738 1.0
[/CIF]
| false |
Cs8Mg(Sn2O3)4 | 4.048431 | Pm | 6 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.210
_cell_length_b 9.118
_cell_length_c 16.234
_cell_angle_alpha 84.150
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs8Mg(Sn2O3)4
_chemical_formula_sum 'Cs8 Mg1 Sn8 O12'
_cell_volume 914.356
_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 0.250 0.559 0.383 1.0
Cs Cs1 1 0.750 0.433 0.619 1.0
Cs Cs2 1 0.750 0.097 0.176 1.0
Cs Cs3 1 0.250 0.902 0.829 1.0
Cs Cs4 1 0.250 0.402 0.145 1.0
Cs Cs5 1 0.750 0.592 0.836 1.0
Cs Cs6 1 0.750 0.853 0.419 1.0
Cs Cs7 1 0.250 0.147 0.593 1.0
Mg Mg8 1 0.750 0.765 0.043 1.0
Sn Sn9 1 0.250 0.846 0.181 1.0
Sn Sn10 1 0.750 0.151 0.826 1.0
Sn Sn11 1 0.750 0.307 0.377 1.0
Sn Sn12 1 0.250 0.691 0.617 1.0
Sn Sn13 1 0.250 0.123 0.325 1.0
Sn Sn14 1 0.750 0.891 0.670 1.0
Sn Sn15 1 0.750 0.638 0.238 1.0
Sn Sn16 1 0.250 0.366 0.772 1.0
O O17 1 0.002 0.277 0.295 1.0
O O18 1 0.502 0.737 0.695 1.0
O O19 1 0.997 0.783 0.263 1.0
O O20 1 0.498 0.222 0.746 1.0
O O21 1 0.998 0.737 0.695 1.0
O O22 1 0.498 0.277 0.295 1.0
O O23 1 0.002 0.222 0.746 1.0
O O24 1 0.503 0.783 0.263 1.0
O O25 1 0.250 0.066 0.202 1.0
O O26 1 0.750 0.937 0.793 1.0
O O27 1 0.750 0.536 0.359 1.0
O O28 1 0.250 0.464 0.648 1.0
[/CIF]
| false |
CdHg6(As2Br3)2 | 6.789363 | Pa-3 | 205 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.703
_cell_length_b 12.703
_cell_length_c 12.703
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHg6(As2Br3)2
_chemical_formula_sum 'Cd4 Hg24 As16 Br24'
_cell_volume 2049.636
_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 0.500 0.000 0.500 1.0
Cd Cd1 1 0.000 0.000 0.000 1.0
Cd Cd2 1 0.000 0.500 0.500 1.0
Cd Cd3 1 0.500 0.500 0.000 1.0
Hg Hg4 1 0.714 0.718 0.476 1.0
Hg Hg5 1 0.218 0.024 0.286 1.0
Hg Hg6 1 0.976 0.714 0.782 1.0
Hg Hg7 1 0.786 0.282 0.976 1.0
Hg Hg8 1 0.524 0.286 0.282 1.0
Hg Hg9 1 0.782 0.976 0.714 1.0
Hg Hg10 1 0.024 0.214 0.718 1.0
Hg Hg11 1 0.476 0.786 0.218 1.0
Hg Hg12 1 0.218 0.476 0.786 1.0
Hg Hg13 1 0.476 0.714 0.718 1.0
Hg Hg14 1 0.786 0.218 0.476 1.0
Hg Hg15 1 0.286 0.282 0.524 1.0
Hg Hg16 1 0.024 0.286 0.218 1.0
Hg Hg17 1 0.976 0.786 0.282 1.0
Hg Hg18 1 0.782 0.524 0.214 1.0
Hg Hg19 1 0.282 0.524 0.286 1.0
Hg Hg20 1 0.286 0.218 0.024 1.0
Hg Hg21 1 0.282 0.976 0.786 1.0
Hg Hg22 1 0.524 0.214 0.782 1.0
Hg Hg23 1 0.214 0.718 0.024 1.0
Hg Hg24 1 0.718 0.476 0.714 1.0
Hg Hg25 1 0.714 0.782 0.976 1.0
Hg Hg26 1 0.214 0.782 0.524 1.0
Hg Hg27 1 0.718 0.024 0.214 1.0
As As28 1 0.829 0.171 0.671 1.0
As As29 1 0.783 0.717 0.283 1.0
As As30 1 0.829 0.329 0.171 1.0
As As31 1 0.171 0.671 0.829 1.0
As As32 1 0.329 0.171 0.829 1.0
As As33 1 0.329 0.329 0.329 1.0
As As34 1 0.217 0.283 0.717 1.0
As As35 1 0.717 0.217 0.283 1.0
As As36 1 0.171 0.829 0.329 1.0
As As37 1 0.671 0.829 0.171 1.0
As As38 1 0.783 0.783 0.783 1.0
As As39 1 0.217 0.217 0.217 1.0
As As40 1 0.283 0.783 0.717 1.0
As As41 1 0.717 0.283 0.783 1.0
As As42 1 0.671 0.671 0.671 1.0
As As43 1 0.283 0.717 0.217 1.0
Br Br44 1 0.032 0.218 0.962 1.0
Br Br45 1 0.782 0.462 0.468 1.0
Br Br46 1 0.968 0.782 0.038 1.0
Br Br47 1 0.532 0.282 0.038 1.0
Br Br48 1 0.968 0.718 0.538 1.0
Br Br49 1 0.282 0.462 0.032 1.0
Br Br50 1 0.038 0.532 0.282 1.0
Br Br51 1 0.462 0.032 0.282 1.0
Br Br52 1 0.782 0.038 0.968 1.0
Br Br53 1 0.538 0.532 0.218 1.0
Br Br54 1 0.718 0.962 0.468 1.0
Br Br55 1 0.218 0.962 0.032 1.0
Br Br56 1 0.462 0.468 0.782 1.0
Br Br57 1 0.282 0.038 0.532 1.0
Br Br58 1 0.962 0.032 0.218 1.0
Br Br59 1 0.032 0.282 0.462 1.0
Br Br60 1 0.538 0.968 0.718 1.0
Br Br61 1 0.718 0.538 0.968 1.0
Br Br62 1 0.218 0.538 0.532 1.0
Br Br63 1 0.532 0.218 0.538 1.0
Br Br64 1 0.962 0.468 0.718 1.0
Br Br65 1 0.038 0.968 0.782 1.0
Br Br66 1 0.468 0.782 0.462 1.0
Br Br67 1 0.468 0.718 0.962 1.0
[/CIF]
| true |
RbMg14Ti | 2.006999 | P-6m2 | 187 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.575
_cell_length_b 6.575
_cell_length_c 10.465
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMg14Ti
_chemical_formula_sum 'Rb1 Mg14 Ti1'
_cell_volume 391.848
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.167 0.333 0.625 1.0
Mg Mg1 1 0.163 0.831 0.125 1.0
Mg Mg2 1 0.178 0.839 0.625 1.0
Mg Mg3 1 0.669 0.337 0.125 1.0
Mg Mg4 1 0.661 0.322 0.625 1.0
Mg Mg5 1 0.669 0.831 0.125 1.0
Mg Mg6 1 0.661 0.839 0.625 1.0
Mg Mg7 1 0.335 0.165 0.356 1.0
Mg Mg8 1 0.335 0.165 0.894 1.0
Mg Mg9 1 0.335 0.671 0.356 1.0
Mg Mg10 1 0.335 0.671 0.894 1.0
Mg Mg11 1 0.829 0.165 0.356 1.0
Mg Mg12 1 0.829 0.165 0.894 1.0
Mg Mg13 1 0.833 0.667 0.380 1.0
Mg Mg14 1 0.833 0.667 0.870 1.0
Ti Ti15 1 0.167 0.333 0.125 1.0
[/CIF]
| false |
Na2Ta2Ga6Si3(S3O16)3 | 3.410977 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.286
_cell_length_b 8.599
_cell_length_c 22.341
_cell_angle_alpha 90.067
_cell_angle_beta 90.206
_cell_angle_gamma 120.113
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ta2Ga6Si3(S3O16)3
_chemical_formula_sum 'Na6 Ta6 Ga18 Si9 S27 O144'
_cell_volume 2872.775
_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 0.999 0.994 0.499 1.0
Na Na1 1 0.500 0.005 0.998 1.0
Na Na2 1 0.337 0.336 0.834 1.0
Na Na3 1 0.834 0.341 0.832 1.0
Na Na4 1 0.335 0.328 0.334 1.0
Na Na5 1 0.836 0.337 0.337 1.0
Ta Ta6 1 0.496 0.007 0.357 1.0
Ta Ta7 1 0.994 0.983 0.854 1.0
Ta Ta8 1 0.503 0.995 0.639 1.0
Ta Ta9 1 0.998 0.003 0.143 1.0
Ta Ta10 1 0.670 0.664 0.020 1.0
Ta Ta11 1 0.169 0.676 0.522 1.0
Ga Ga12 1 0.001 0.992 0.356 1.0
Ga Ga13 1 0.502 0.014 0.852 1.0
Ga Ga14 1 0.998 0.989 0.650 1.0
Ga Ga15 1 0.501 0.007 0.152 1.0
Ga Ga16 1 0.333 0.338 0.683 1.0
Ga Ga17 1 0.834 0.337 0.684 1.0
Ga Ga18 1 0.338 0.331 0.188 1.0
Ga Ga19 1 0.830 0.324 0.184 1.0
Ga Ga20 1 0.340 0.336 0.980 1.0
Ga Ga21 1 0.833 0.332 0.980 1.0
Ga Ga22 1 0.335 0.334 0.482 1.0
Ga Ga23 1 0.835 0.338 0.483 1.0
Ga Ga24 1 0.168 0.668 0.019 1.0
Ga Ga25 1 0.670 0.680 0.524 1.0
Ga Ga26 1 0.164 0.677 0.321 1.0
Ga Ga27 1 0.662 0.660 0.313 1.0
Ga Ga28 1 0.163 0.666 0.808 1.0
Ga Ga29 1 0.664 0.648 0.817 1.0
Si Si30 1 0.502 0.300 0.247 1.0
Si Si31 1 0.999 0.698 0.745 1.0
Si Si32 1 0.701 0.053 0.582 1.0
Si Si33 1 0.330 0.605 0.582 1.0
Si Si34 1 0.830 0.055 0.082 1.0
Si Si35 1 0.809 0.653 0.916 1.0
Si Si36 1 0.518 0.371 0.914 1.0
Si Si37 1 0.308 0.965 0.416 1.0
Si Si38 1 0.016 0.660 0.415 1.0
S S39 1 0.145 0.000 0.251 1.0
S S40 1 0.646 0.001 0.250 1.0
S S41 1 0.352 0.707 0.249 1.0
S S42 1 0.854 0.707 0.250 1.0
S S43 1 0.001 0.293 0.253 1.0
S S44 1 0.147 0.291 0.749 1.0
S S45 1 0.645 0.291 0.751 1.0
S S46 1 0.501 0.711 0.752 1.0
S S47 1 0.355 0.002 0.750 1.0
S S48 1 0.851 0.996 0.749 1.0
S S49 1 0.479 0.339 0.583 1.0
S S50 1 0.978 0.327 0.584 1.0
S S51 1 0.187 0.049 0.584 1.0
S S52 1 0.833 0.626 0.583 1.0
S S53 1 0.476 0.626 0.084 1.0
S S54 1 0.980 0.618 0.083 1.0
S S55 1 0.332 0.040 0.083 1.0
S S56 1 0.194 0.340 0.083 1.0
S S57 1 0.687 0.327 0.084 1.0
S S58 1 0.310 0.665 0.916 1.0
S S59 1 0.024 0.383 0.917 1.0
S S60 1 0.169 0.956 0.917 1.0
S S61 1 0.666 0.956 0.915 1.0
S S62 1 0.810 0.953 0.415 1.0
S S63 1 0.166 0.377 0.415 1.0
S S64 1 0.670 0.386 0.417 1.0
S S65 1 0.523 0.664 0.417 1.0
O O66 1 0.105 0.036 0.303 1.0
O O67 1 0.604 0.030 0.303 1.0
O O68 1 0.412 0.790 0.303 1.0
O O69 1 0.913 0.788 0.303 1.0
O O70 1 0.484 0.165 0.306 1.0
O O71 1 0.984 0.173 0.304 1.0
O O72 1 0.103 0.177 0.804 1.0
O O73 1 0.605 0.176 0.804 1.0
O O74 1 0.483 0.793 0.805 1.0
O O75 1 0.983 0.800 0.806 1.0
O O76 1 0.411 0.037 0.804 1.0
O O77 1 0.913 0.030 0.804 1.0
O O78 1 0.396 0.973 0.697 1.0
O O79 1 0.894 0.969 0.696 1.0
O O80 1 0.091 0.215 0.696 1.0
O O81 1 0.587 0.203 0.698 1.0
O O82 1 0.019 0.835 0.691 1.0
O O83 1 0.513 0.823 0.698 1.0
O O84 1 0.394 0.818 0.195 1.0
O O85 1 0.899 0.822 0.196 1.0
O O86 1 0.013 0.201 0.197 1.0
O O87 1 0.518 0.204 0.190 1.0
O O88 1 0.088 0.973 0.196 1.0
O O89 1 0.591 0.966 0.195 1.0
O O90 1 0.440 0.367 0.638 1.0
O O91 1 0.942 0.366 0.638 1.0
O O92 1 0.243 0.120 0.639 1.0
O O93 1 0.754 0.139 0.643 1.0
O O94 1 0.314 0.497 0.644 1.0
O O95 1 0.819 0.519 0.637 1.0
O O96 1 0.437 0.513 0.138 1.0
O O97 1 0.941 0.514 0.138 1.0
O O98 1 0.315 0.119 0.137 1.0
O O99 1 0.816 0.132 0.144 1.0
O O100 1 0.247 0.368 0.137 1.0
O O101 1 0.743 0.367 0.139 1.0
O O102 1 0.230 0.300 0.029 1.0
O O103 1 0.727 0.300 0.030 1.0
O O104 1 0.420 0.548 0.030 1.0
O O105 1 0.924 0.551 0.030 1.0
O O106 1 0.349 0.154 0.029 1.0
O O107 1 0.853 0.176 0.023 1.0
O O108 1 0.227 0.154 0.530 1.0
O O109 1 0.736 0.176 0.523 1.0
O O110 1 0.352 0.529 0.523 1.0
O O111 1 0.853 0.553 0.529 1.0
O O112 1 0.422 0.295 0.530 1.0
O O113 1 0.924 0.293 0.530 1.0
O O114 1 0.271 0.700 0.971 1.0
O O115 1 0.767 0.698 0.975 1.0
O O116 1 0.079 0.460 0.972 1.0
O O117 1 0.581 0.467 0.975 1.0
O O118 1 0.150 0.844 0.972 1.0
O O119 1 0.651 0.844 0.970 1.0
O O120 1 0.267 0.835 0.475 1.0
O O121 1 0.772 0.840 0.469 1.0
O O122 1 0.151 0.456 0.470 1.0
O O123 1 0.650 0.460 0.471 1.0
O O124 1 0.082 0.695 0.474 1.0
O O125 1 0.578 0.696 0.471 1.0
O O126 1 0.058 0.621 0.356 1.0
O O127 1 0.563 0.635 0.362 1.0
O O128 1 0.254 0.877 0.356 1.0
O O129 1 0.754 0.870 0.360 1.0
O O130 1 0.183 0.487 0.361 1.0
O O131 1 0.683 0.493 0.363 1.0
O O132 1 0.065 0.495 0.864 1.0
O O133 1 0.561 0.499 0.857 1.0
O O134 1 0.185 0.877 0.864 1.0
O O135 1 0.683 0.878 0.861 1.0
O O136 1 0.253 0.635 0.862 1.0
O O137 1 0.753 0.632 0.857 1.0
O O138 1 0.011 0.845 0.410 1.0
O O139 1 0.515 0.828 0.407 1.0
O O140 1 0.406 0.973 0.409 1.0
O O141 1 0.901 0.975 0.408 1.0
O O142 1 0.084 0.198 0.409 1.0
O O143 1 0.588 0.201 0.409 1.0
O O144 1 0.016 0.204 0.909 1.0
O O145 1 0.511 0.174 0.910 1.0
O O146 1 0.089 0.977 0.909 1.0
O O147 1 0.584 0.969 0.910 1.0
O O148 1 0.400 0.824 0.910 1.0
O O149 1 0.907 0.840 0.909 1.0
O O150 1 0.487 0.175 0.593 1.0
O O151 1 0.989 0.166 0.592 1.0
O O152 1 0.098 0.029 0.590 1.0
O O153 1 0.598 0.029 0.594 1.0
O O154 1 0.416 0.810 0.594 1.0
O O155 1 0.914 0.811 0.589 1.0
O O156 1 0.487 0.809 0.092 1.0
O O157 1 0.991 0.804 0.094 1.0
O O158 1 0.412 0.019 0.089 1.0
O O159 1 0.918 0.025 0.094 1.0
O O160 1 0.102 0.176 0.093 1.0
O O161 1 0.597 0.165 0.090 1.0
O O162 1 0.345 0.165 0.742 1.0
O O163 1 0.847 0.162 0.746 1.0
O O164 1 0.235 0.302 0.745 1.0
O O165 1 0.733 0.307 0.745 1.0
O O166 1 0.420 0.530 0.745 1.0
O O167 1 0.908 0.505 0.741 1.0
O O168 1 0.344 0.528 0.243 1.0
O O169 1 0.847 0.527 0.241 1.0
O O170 1 0.410 0.309 0.244 1.0
O O171 1 0.921 0.310 0.244 1.0
O O172 1 0.233 0.164 0.242 1.0
O O173 1 0.735 0.169 0.245 1.0
O O174 1 0.316 0.500 0.924 1.0
O O175 1 0.824 0.485 0.927 1.0
O O176 1 0.421 0.354 0.924 1.0
O O177 1 0.935 0.361 0.922 1.0
O O178 1 0.247 0.138 0.925 1.0
O O179 1 0.746 0.135 0.923 1.0
O O180 1 0.324 0.163 0.426 1.0
O O181 1 0.819 0.131 0.421 1.0
O O182 1 0.245 0.356 0.422 1.0
O O183 1 0.747 0.360 0.422 1.0
O O184 1 0.433 0.507 0.421 1.0
O O185 1 0.918 0.483 0.426 1.0
O O186 1 0.179 0.494 0.075 1.0
O O187 1 0.678 0.490 0.078 1.0
O O188 1 0.070 0.644 0.075 1.0
O O189 1 0.565 0.644 0.076 1.0
O O190 1 0.251 0.860 0.074 1.0
O O191 1 0.746 0.853 0.074 1.0
O O192 1 0.178 0.866 0.578 1.0
O O193 1 0.677 0.849 0.574 1.0
O O194 1 0.245 0.636 0.574 1.0
O O195 1 0.752 0.639 0.574 1.0
O O196 1 0.068 0.487 0.575 1.0
O O197 1 0.569 0.492 0.575 1.0
O O198 1 0.153 0.838 0.255 1.0
O O199 1 0.657 0.844 0.259 1.0
O O200 1 0.264 0.690 0.258 1.0
O O201 1 0.768 0.695 0.257 1.0
O O202 1 0.083 0.467 0.256 1.0
O O203 1 0.589 0.488 0.260 1.0
O O204 1 0.157 0.470 0.759 1.0
O O205 1 0.652 0.468 0.755 1.0
O O206 1 0.087 0.690 0.761 1.0
O O207 1 0.583 0.699 0.757 1.0
O O208 1 0.267 0.840 0.758 1.0
O O209 1 0.764 0.836 0.759 1.0
[/CIF]
| true |
LaAgO3 | 7.058347 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.108
_cell_length_b 4.108
_cell_length_c 4.108
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAgO3
_chemical_formula_sum 'La1 Ag1 O3'
_cell_volume 69.348
_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 0.500 1.0
Ag Ag1 1 0.000 0.000 0.000 1.0
O O2 1 0.500 0.000 0.000 1.0
O O3 1 0.000 0.500 0.000 1.0
O O4 1 0.000 0.000 0.500 1.0
[/CIF]
| false |
Li2FeGeS4 | 2.750678 | Pc | 7 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.649
_cell_length_b 6.283
_cell_length_c 10.022
_cell_angle_alpha 51.291
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeGeS4
_chemical_formula_sum 'Li4 Fe2 Ge2 S8'
_cell_volume 326.746
_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 0.668 0.392 0.126 1.0
Li Li1 1 0.332 0.392 0.626 1.0
Li Li2 1 0.843 0.126 0.890 1.0
Li Li3 1 0.157 0.126 0.390 1.0
Fe Fe4 1 0.324 0.878 0.137 1.0
Fe Fe5 1 0.676 0.878 0.637 1.0
Ge Ge6 1 0.820 0.628 0.385 1.0
Ge Ge7 1 0.180 0.628 0.885 1.0
S S8 1 0.855 0.753 0.872 1.0
S S9 1 0.145 0.753 0.372 1.0
S S10 1 0.655 0.978 0.149 1.0
S S11 1 0.345 0.978 0.649 1.0
S S12 1 0.810 0.259 0.393 1.0
S S13 1 0.190 0.259 0.893 1.0
S S14 1 0.321 0.525 0.124 1.0
S S15 1 0.679 0.525 0.624 1.0
[/CIF]
| false |
Li3Mn(BO3)2 | 2.666065 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.160
_cell_length_b 9.263
_cell_length_c 9.280
_cell_angle_alpha 65.479
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn(BO3)2
_chemical_formula_sum 'Li12 Mn4 B8 O24'
_cell_volume 481.780
_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 0.262 0.388 0.987 1.0
Li Li1 1 0.935 0.289 0.185 1.0
Li Li2 1 0.762 0.612 0.513 1.0
Li Li3 1 0.725 0.121 0.080 1.0
Li Li4 1 0.565 0.289 0.685 1.0
Li Li5 1 0.225 0.879 0.420 1.0
Li Li6 1 0.775 0.121 0.580 1.0
Li Li7 1 0.435 0.711 0.315 1.0
Li Li8 1 0.275 0.879 0.920 1.0
Li Li9 1 0.238 0.388 0.487 1.0
Li Li10 1 0.065 0.711 0.815 1.0
Li Li11 1 0.738 0.612 0.013 1.0
Mn Mn12 1 0.467 0.227 0.290 1.0
Mn Mn13 1 0.033 0.227 0.790 1.0
Mn Mn14 1 0.967 0.773 0.210 1.0
Mn Mn15 1 0.533 0.773 0.710 1.0
B B16 1 0.353 0.553 0.681 1.0
B B17 1 0.853 0.447 0.819 1.0
B B18 1 0.801 0.945 0.414 1.0
B B19 1 0.301 0.055 0.086 1.0
B B20 1 0.699 0.945 0.914 1.0
B B21 1 0.199 0.055 0.586 1.0
B B22 1 0.147 0.553 0.181 1.0
B B23 1 0.647 0.447 0.319 1.0
O O24 1 0.808 0.588 0.820 1.0
O O25 1 0.330 0.587 0.814 1.0
O O26 1 0.446 0.685 0.553 1.0
O O27 1 0.946 0.315 0.947 1.0
O O28 1 0.830 0.413 0.686 1.0
O O29 1 0.726 0.925 0.564 1.0
O O30 1 0.405 0.182 0.101 1.0
O O31 1 0.308 0.412 0.680 1.0
O O32 1 0.781 0.093 0.295 1.0
O O33 1 0.281 0.907 0.205 1.0
O O34 1 0.905 0.818 0.399 1.0
O O35 1 0.226 0.075 0.936 1.0
O O36 1 0.774 0.925 0.064 1.0
O O37 1 0.095 0.182 0.601 1.0
O O38 1 0.719 0.093 0.795 1.0
O O39 1 0.219 0.907 0.705 1.0
O O40 1 0.692 0.588 0.320 1.0
O O41 1 0.595 0.818 0.899 1.0
O O42 1 0.274 0.075 0.436 1.0
O O43 1 0.170 0.587 0.314 1.0
O O44 1 0.054 0.685 0.053 1.0
O O45 1 0.554 0.315 0.447 1.0
O O46 1 0.670 0.413 0.186 1.0
O O47 1 0.192 0.412 0.180 1.0
[/CIF]
| false |
Ir3Se8 | 9.182385 | R-3 | 148 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.023
_cell_length_b 6.023
_cell_length_c 6.023
_cell_angle_alpha 90.257
_cell_angle_beta 90.256
_cell_angle_gamma 90.258
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ir3Se8
_chemical_formula_sum 'Ir3 Se8'
_cell_volume 218.514
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 0.500 0.000 0.500 1.0
Ir Ir1 1 0.000 0.500 0.500 1.0
Ir Ir2 1 0.500 0.500 0.000 1.0
Se Se3 1 0.384 0.116 0.880 1.0
Se Se4 1 0.116 0.880 0.384 1.0
Se Se5 1 0.880 0.384 0.116 1.0
Se Se6 1 0.374 0.374 0.374 1.0
Se Se7 1 0.626 0.626 0.626 1.0
Se Se8 1 0.120 0.616 0.884 1.0
Se Se9 1 0.884 0.120 0.616 1.0
Se Se10 1 0.616 0.884 0.120 1.0
[/CIF]
| false |
Li2MnP2O7 | 2.965081 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.350
_cell_length_b 7.350
_cell_length_c 11.638
_cell_angle_alpha 89.060
_cell_angle_beta 89.060
_cell_angle_gamma 120.071
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnP2O7
_chemical_formula_sum 'Li8 Mn4 P8 O28'
_cell_volume 543.821
_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 0.746 0.308 0.491 1.0
Li Li1 1 0.308 0.746 0.991 1.0
Li Li2 1 0.729 0.271 0.250 1.0
Li Li3 1 0.289 0.711 0.250 1.0
Li Li4 1 0.711 0.289 0.750 1.0
Li Li5 1 0.271 0.729 0.750 1.0
Li Li6 1 0.692 0.254 0.009 1.0
Li Li7 1 0.254 0.692 0.509 1.0
Mn Mn8 1 0.674 0.678 0.381 1.0
Mn Mn9 1 0.678 0.674 0.881 1.0
Mn Mn10 1 0.322 0.326 0.119 1.0
Mn Mn11 1 0.326 0.322 0.619 1.0
P P12 1 0.729 0.929 0.122 1.0
P P13 1 0.929 0.729 0.622 1.0
P P14 1 0.906 0.665 0.135 1.0
P P15 1 0.665 0.906 0.635 1.0
P P16 1 0.335 0.094 0.365 1.0
P P17 1 0.094 0.335 0.865 1.0
P P18 1 0.071 0.271 0.378 1.0
P P19 1 0.271 0.071 0.878 1.0
O O20 1 0.938 0.903 0.123 1.0
O O21 1 0.903 0.938 0.623 1.0
O O22 1 0.617 0.846 0.007 1.0
O O23 1 0.846 0.617 0.507 1.0
O O24 1 0.820 0.577 0.257 1.0
O O25 1 0.577 0.820 0.757 1.0
O O26 1 0.589 0.790 0.224 1.0
O O27 1 0.790 0.589 0.724 1.0
O O28 1 0.738 0.538 0.045 1.0
O O29 1 0.538 0.738 0.545 1.0
O O30 1 0.311 0.879 0.383 1.0
O O31 1 0.879 0.311 0.883 1.0
O O32 1 0.838 0.186 0.372 1.0
O O33 1 0.186 0.838 0.872 1.0
O O34 1 0.814 0.162 0.128 1.0
O O35 1 0.162 0.814 0.628 1.0
O O36 1 0.121 0.689 0.117 1.0
O O37 1 0.689 0.121 0.617 1.0
O O38 1 0.462 0.262 0.455 1.0
O O39 1 0.262 0.462 0.955 1.0
O O40 1 0.210 0.411 0.276 1.0
O O41 1 0.411 0.210 0.776 1.0
O O42 1 0.423 0.180 0.243 1.0
O O43 1 0.180 0.423 0.743 1.0
O O44 1 0.154 0.383 0.493 1.0
O O45 1 0.383 0.154 0.993 1.0
O O46 1 0.097 0.062 0.377 1.0
O O47 1 0.062 0.097 0.877 1.0
[/CIF]
| false |
URe2 | 19.437584 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.262
_cell_length_b 5.262
_cell_length_c 8.171
_cell_angle_alpha 89.994
_cell_angle_beta 89.988
_cell_angle_gamma 112.767
_symmetry_Int_Tables_number 1
_chemical_formula_structural URe2
_chemical_formula_sum 'U4 Re8'
_cell_volume 208.599
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.337 0.663 0.588 1.0
U U1 1 0.663 0.337 0.088 1.0
U U2 1 0.663 0.337 0.412 1.0
U U3 1 0.337 0.663 0.912 1.0
Re Re4 1 0.176 0.824 0.250 1.0
Re Re5 1 0.168 0.340 0.250 1.0
Re Re6 1 0.832 0.660 0.750 1.0
Re Re7 1 0.000 0.000 0.000 1.0
Re Re8 1 0.660 0.832 0.250 1.0
Re Re9 1 0.340 0.168 0.750 1.0
Re Re10 1 0.824 0.176 0.750 1.0
Re Re11 1 0.000 0.000 0.500 1.0
[/CIF]
| false |
Li5Tl2 | 5.726651 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.280
_cell_length_b 7.280
_cell_length_c 7.280
_cell_angle_alpha 37.562
_cell_angle_beta 37.562
_cell_angle_gamma 37.562
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Tl2
_chemical_formula_sum 'Li5 Tl2'
_cell_volume 128.592
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.500 0.500 0.500 1.0
Li Li1 1 0.646 0.646 0.646 1.0
Li Li2 1 0.213 0.213 0.213 1.0
Li Li3 1 0.787 0.787 0.787 1.0
Li Li4 1 0.354 0.354 0.354 1.0
Tl Tl5 1 0.925 0.925 0.925 1.0
Tl Tl6 1 0.075 0.075 0.075 1.0
[/CIF]
| false |
Pr2Fe2Si2C | 6.395943 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.786
_cell_length_b 5.786
_cell_length_c 7.017
_cell_angle_alpha 54.447
_cell_angle_beta 54.447
_cell_angle_gamma 40.559
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Fe2Si2C
_chemical_formula_sum 'Pr2 Fe2 Si2 C1'
_cell_volume 119.865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.441 0.441 0.302 1.0
Pr Pr1 1 0.559 0.559 0.698 1.0
Fe Fe2 1 0.805 0.805 0.087 1.0
Fe Fe3 1 0.195 0.195 0.913 1.0
Si Si4 1 0.820 0.820 0.745 1.0
Si Si5 1 0.180 0.180 0.255 1.0
C C6 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
AgSbO3 | 6.698919 | R-3 | 148 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.366
_cell_length_b 6.366
_cell_length_c 6.366
_cell_angle_alpha 49.618
_cell_angle_beta 49.618
_cell_angle_gamma 49.618
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSbO3
_chemical_formula_sum 'Ag2 Sb2 O6'
_cell_volume 137.637
_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
Ag Ag0 1 0.361 0.361 0.361 1.0
Ag Ag1 1 0.639 0.639 0.639 1.0
Sb Sb2 1 0.163 0.163 0.163 1.0
Sb Sb3 1 0.837 0.837 0.837 1.0
O O4 1 0.815 0.440 0.044 1.0
O O5 1 0.560 0.956 0.185 1.0
O O6 1 0.956 0.185 0.560 1.0
O O7 1 0.044 0.815 0.440 1.0
O O8 1 0.440 0.044 0.815 1.0
O O9 1 0.185 0.560 0.956 1.0
[/CIF]
| false |
PrErS3 | 5.808272 | P2_1/m | 11 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.967
_cell_length_b 11.043
_cell_length_c 21.537
_cell_angle_alpha 78.581
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrErS3
_chemical_formula_sum 'Pr8 Er8 S24'
_cell_volume 924.830
_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
Pr Pr0 1 0.250 0.303 0.766 1.0
Pr Pr1 1 0.750 0.697 0.234 1.0
Pr Pr2 1 0.250 0.909 0.864 1.0
Pr Pr3 1 0.750 0.091 0.136 1.0
Pr Pr4 1 0.250 0.692 0.733 1.0
Pr Pr5 1 0.750 0.308 0.267 1.0
Pr Pr6 1 0.250 0.799 0.537 1.0
Pr Pr7 1 0.750 0.201 0.463 1.0
Er Er8 1 0.250 0.553 0.416 1.0
Er Er9 1 0.750 0.447 0.584 1.0
Er Er10 1 0.250 0.970 0.351 1.0
Er Er11 1 0.750 0.030 0.649 1.0
Er Er12 1 0.250 0.820 0.046 1.0
Er Er13 1 0.750 0.180 0.954 1.0
Er Er14 1 0.250 0.478 0.087 1.0
Er Er15 1 0.750 0.522 0.913 1.0
S S16 1 0.250 0.086 0.036 1.0
S S17 1 0.750 0.914 0.964 1.0
S S18 1 0.250 0.205 0.365 1.0
S S19 1 0.750 0.795 0.635 1.0
S S20 1 0.250 0.746 0.324 1.0
S S21 1 0.750 0.254 0.676 1.0
S S22 1 0.250 0.636 0.964 1.0
S S23 1 0.750 0.364 0.036 1.0
S S24 1 0.250 0.506 0.220 1.0
S S25 1 0.750 0.494 0.780 1.0
S S26 1 0.250 0.253 0.173 1.0
S S27 1 0.750 0.747 0.827 1.0
S S28 1 0.250 0.875 0.163 1.0
S S29 1 0.750 0.125 0.837 1.0
S S30 1 0.250 0.357 0.514 1.0
S S31 1 0.750 0.643 0.486 1.0
S S32 1 0.250 0.058 0.556 1.0
S S33 1 0.750 0.942 0.444 1.0
S S34 1 0.250 0.963 0.729 1.0
S S35 1 0.750 0.037 0.271 1.0
S S36 1 0.250 0.545 0.635 1.0
S S37 1 0.750 0.455 0.365 1.0
S S38 1 0.250 0.342 0.901 1.0
S S39 1 0.750 0.658 0.099 1.0
[/CIF]
| false |
Y2AgAu | 0.659242 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.081
_cell_length_b 12.081
_cell_length_c 12.081
_cell_angle_alpha 124.421
_cell_angle_beta 118.270
_cell_angle_gamma 87.770
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2AgAu
_chemical_formula_sum 'Y2 Ag1 Au1'
_cell_volume 1215.719
_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 0.000 0.263 0.263 1.0
Y Y1 1 0.000 0.737 0.737 1.0
Ag Ag2 1 0.000 0.000 0.000 1.0
Au Au3 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
KSb | 3.457067 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.999
_cell_length_b 7.227
_cell_length_c 12.314
_cell_angle_alpha 97.085
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSb
_chemical_formula_sum 'K8 Sb8'
_cell_volume 618.123
_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
K K0 1 0.399 0.111 0.331 1.0
K K1 1 0.899 0.389 0.169 1.0
K K2 1 0.601 0.889 0.669 1.0
K K3 1 0.101 0.611 0.831 1.0
K K4 1 0.666 0.791 0.034 1.0
K K5 1 0.166 0.709 0.466 1.0
K K6 1 0.334 0.209 0.966 1.0
K K7 1 0.834 0.291 0.534 1.0
Sb Sb8 1 0.900 0.964 0.287 1.0
Sb Sb9 1 0.400 0.536 0.213 1.0
Sb Sb10 1 0.100 0.036 0.713 1.0
Sb Sb11 1 0.600 0.464 0.787 1.0
Sb Sb12 1 0.166 0.803 0.123 1.0
Sb Sb13 1 0.666 0.697 0.377 1.0
Sb Sb14 1 0.834 0.197 0.877 1.0
Sb Sb15 1 0.334 0.303 0.623 1.0
[/CIF]
| false |
EuCdSn | 7.502974 | P6_3mc | 186 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.992
_cell_length_b 4.992
_cell_length_c 7.856
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCdSn
_chemical_formula_sum 'Eu2 Cd2 Sn2'
_cell_volume 169.567
_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
Eu Eu0 1 0.000 0.000 0.253 1.0
Eu Eu1 1 0.000 0.000 0.753 1.0
Cd Cd2 1 0.667 0.333 0.457 1.0
Cd Cd3 1 0.333 0.667 0.957 1.0
Sn Sn4 1 0.667 0.333 0.043 1.0
Sn Sn5 1 0.333 0.667 0.543 1.0
[/CIF]
| false |
Sn2PO5 | 4.526792 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.723
_cell_length_b 6.664
_cell_length_c 10.868
_cell_angle_alpha 66.060
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2PO5
_chemical_formula_sum 'Sn8 P4 O20'
_cell_volume 511.193
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.022 0.740 0.660 1.0
Sn Sn1 1 0.478 0.740 0.160 1.0
Sn Sn2 1 0.978 0.260 0.340 1.0
Sn Sn3 1 0.522 0.260 0.840 1.0
Sn Sn4 1 0.452 0.242 0.516 1.0
Sn Sn5 1 0.048 0.242 0.016 1.0
Sn Sn6 1 0.548 0.758 0.484 1.0
Sn Sn7 1 0.952 0.758 0.984 1.0
P P8 1 0.606 0.779 0.787 1.0
P P9 1 0.894 0.779 0.287 1.0
P P10 1 0.394 0.221 0.213 1.0
P P11 1 0.106 0.221 0.713 1.0
O O12 1 0.700 0.759 0.918 1.0
O O13 1 0.800 0.759 0.418 1.0
O O14 1 0.300 0.241 0.082 1.0
O O15 1 0.200 0.241 0.582 1.0
O O16 1 0.011 0.995 0.770 1.0
O O17 1 0.489 0.995 0.270 1.0
O O18 1 0.989 0.005 0.230 1.0
O O19 1 0.511 0.005 0.730 1.0
O O20 1 0.733 0.771 0.676 1.0
O O21 1 0.767 0.771 0.176 1.0
O O22 1 0.267 0.229 0.324 1.0
O O23 1 0.233 0.229 0.824 1.0
O O24 1 0.969 0.402 0.682 1.0
O O25 1 0.531 0.402 0.182 1.0
O O26 1 0.031 0.598 0.318 1.0
O O27 1 0.469 0.598 0.818 1.0
O O28 1 0.534 0.428 0.624 1.0
O O29 1 0.966 0.428 0.124 1.0
O O30 1 0.466 0.572 0.376 1.0
O O31 1 0.034 0.572 0.876 1.0
[/CIF]
| false |
ZnCdTe | 6.280621 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.139
_cell_length_b 5.139
_cell_length_c 6.863
_cell_angle_alpha 108.593
_cell_angle_beta 108.593
_cell_angle_gamma 90.737
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdTe
_chemical_formula_sum 'Zn2 Cd2 Te2'
_cell_volume 161.501
_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 0.833 0.048 0.892 1.0
Zn Zn1 1 0.298 0.583 0.392 1.0
Cd Cd2 1 0.532 0.439 0.079 1.0
Cd Cd3 1 0.689 0.282 0.579 1.0
Te Te4 1 0.965 0.957 0.278 1.0
Te Te5 1 0.207 0.715 0.778 1.0
[/CIF]
| false |
Tl3VO4 | 7.712664 | Imm2 | 44 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.896
_cell_length_b 6.004
_cell_length_c 6.004
_cell_angle_alpha 65.204
_cell_angle_beta 60.590
_cell_angle_gamma 60.590
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3VO4
_chemical_formula_sum 'Tl3 V1 O4'
_cell_volume 156.758
_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
Tl Tl0 1 0.765 0.762 0.709 1.0
Tl Tl1 1 0.000 0.049 0.951 1.0
Tl Tl2 1 0.235 0.291 0.238 1.0
V V3 1 0.500 0.509 0.491 1.0
O O4 1 0.327 0.831 0.514 1.0
O O5 1 0.673 0.486 0.169 1.0
O O6 1 0.746 0.362 0.638 1.0
O O7 1 0.254 0.362 0.638 1.0
[/CIF]
| false |
Sn3B | 6.505012 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.650
_cell_length_b 5.650
_cell_length_c 5.650
_cell_angle_alpha 133.369
_cell_angle_beta 133.369
_cell_angle_gamma 68.075
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn3B
_chemical_formula_sum 'Sn3 B1'
_cell_volume 93.669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.750 0.250 0.500 1.0
Sn Sn1 1 0.250 0.750 0.500 1.0
Sn Sn2 1 0.500 0.500 0.000 1.0
B B3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
KRuN | 4.02399 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.463
_cell_length_b 3.487
_cell_length_c 4.928
_cell_angle_alpha 45.046
_cell_angle_beta 90.047
_cell_angle_gamma 90.033
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRuN
_chemical_formula_sum 'K2 Ru2 N2'
_cell_volume 127.244
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.454 0.999 0.058 1.0
K K1 1 0.954 0.001 0.057 1.0
Ru Ru2 1 0.198 0.001 0.557 1.0
Ru Ru3 1 0.698 0.999 0.559 1.0
N N4 1 0.245 0.502 0.557 1.0
N N5 1 0.745 0.498 0.059 1.0
[/CIF]
| false |
Sc3Os | 6.811967 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.276
_cell_length_b 6.276
_cell_length_c 4.647
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Os
_chemical_formula_sum 'Sc6 Os2'
_cell_volume 158.497
_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
Sc Sc0 1 0.824 0.176 0.750 1.0
Sc Sc1 1 0.352 0.176 0.750 1.0
Sc Sc2 1 0.824 0.648 0.750 1.0
Sc Sc3 1 0.176 0.824 0.250 1.0
Sc Sc4 1 0.648 0.824 0.250 1.0
Sc Sc5 1 0.176 0.352 0.250 1.0
Os Os6 1 0.667 0.333 0.250 1.0
Os Os7 1 0.333 0.667 0.750 1.0
[/CIF]
| false |
LuBC | 10.947675 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.991
_cell_length_b 2.991
_cell_length_c 7.744
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuBC
_chemical_formula_sum 'Lu2 B2 C2'
_cell_volume 60.001
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.000 0.000 0.500 1.0
Lu Lu1 1 0.000 0.000 0.000 1.0
B B2 1 0.333 0.667 0.750 1.0
B B3 1 0.667 0.333 0.250 1.0
C C4 1 0.333 0.667 0.250 1.0
C C5 1 0.667 0.333 0.750 1.0
[/CIF]
| false |
Na3Mg4CrSi8(O11F)2 | 2.890208 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.150
_cell_length_b 8.684
_cell_length_c 15.441
_cell_angle_alpha 102.295
_cell_angle_beta 86.465
_cell_angle_gamma 116.252
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Mg4CrSi8(O11F)2
_chemical_formula_sum 'Na6 Mg8 Cr2 Si16 O44 F4'
_cell_volume 957.014
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.872 0.245 0.276 1.0
Na Na1 1 0.375 0.053 0.474 1.0
Na Na2 1 0.625 0.947 0.526 1.0
Na Na3 1 0.128 0.755 0.724 1.0
Na Na4 1 0.465 0.828 0.037 1.0
Na Na5 1 0.535 0.172 0.963 1.0
Mg Mg6 1 0.964 0.611 0.081 1.0
Mg Mg7 1 0.028 0.716 0.476 1.0
Mg Mg8 1 0.972 0.284 0.524 1.0
Mg Mg9 1 0.036 0.389 0.919 1.0
Mg Mg10 1 0.446 0.506 0.769 1.0
Mg Mg11 1 0.280 0.360 0.087 1.0
Mg Mg12 1 0.720 0.640 0.913 1.0
Mg Mg13 1 0.554 0.494 0.231 1.0
Cr Cr14 1 0.524 0.857 0.250 1.0
Cr Cr15 1 0.476 0.143 0.750 1.0
Si Si16 1 0.291 0.072 0.174 1.0
Si Si17 1 0.859 0.886 0.107 1.0
Si Si18 1 0.079 0.015 0.640 1.0
Si Si19 1 0.691 0.692 0.629 1.0
Si Si20 1 0.309 0.308 0.371 1.0
Si Si21 1 0.921 0.985 0.360 1.0
Si Si22 1 0.141 0.114 0.893 1.0
Si Si23 1 0.709 0.928 0.826 1.0
Si Si24 1 0.316 0.568 0.543 1.0
Si Si25 1 0.674 0.355 0.642 1.0
Si Si26 1 0.927 0.627 0.309 1.0
Si Si27 1 0.811 0.244 0.104 1.0
Si Si28 1 0.189 0.756 0.896 1.0
Si Si29 1 0.073 0.373 0.691 1.0
Si Si30 1 0.326 0.645 0.358 1.0
Si Si31 1 0.684 0.432 0.457 1.0
O O32 1 0.486 0.283 0.415 1.0
O O33 1 0.849 0.074 0.444 1.0
O O34 1 0.375 0.611 0.245 1.0
O O35 1 0.145 0.094 0.358 1.0
O O36 1 0.527 0.140 0.624 1.0
O O37 1 0.846 0.579 0.210 1.0
O O38 1 0.243 0.365 0.486 1.0
O O39 1 0.757 0.348 0.524 1.0
O O40 1 0.547 0.467 0.625 1.0
O O41 1 0.371 0.933 0.183 1.0
O O42 1 0.185 0.534 0.633 1.0
O O43 1 0.815 0.466 0.367 1.0
O O44 1 0.757 0.635 0.514 1.0
O O45 1 0.629 0.067 0.817 1.0
O O46 1 0.453 0.533 0.375 1.0
O O47 1 0.243 0.652 0.476 1.0
O O48 1 0.154 0.421 0.790 1.0
O O49 1 0.473 0.860 0.376 1.0
O O50 1 0.855 0.906 0.642 1.0
O O51 1 0.625 0.389 0.755 1.0
O O52 1 0.151 0.926 0.556 1.0
O O53 1 0.514 0.717 0.585 1.0
O O54 1 0.637 0.744 0.744 1.0
O O55 1 0.380 0.248 0.871 1.0
O O56 1 0.203 0.040 0.729 1.0
O O57 1 0.156 0.654 0.982 1.0
O O58 1 0.555 0.554 0.106 1.0
O O59 1 0.867 0.324 0.662 1.0
O O60 1 0.356 0.171 0.090 1.0
O O61 1 0.861 0.736 0.025 1.0
O O62 1 0.833 0.049 0.086 1.0
O O63 1 0.110 0.213 0.630 1.0
O O64 1 0.058 0.947 0.159 1.0
O O65 1 0.942 0.053 0.841 1.0
O O66 1 0.644 0.829 0.910 1.0
O O67 1 0.890 0.787 0.370 1.0
O O68 1 0.167 0.951 0.914 1.0
O O69 1 0.139 0.264 0.975 1.0
O O70 1 0.133 0.676 0.338 1.0
O O71 1 0.445 0.446 0.894 1.0
O O72 1 0.844 0.346 0.018 1.0
O O73 1 0.797 0.960 0.271 1.0
O O74 1 0.620 0.752 0.129 1.0
O O75 1 0.363 0.256 0.256 1.0
F F76 1 0.138 0.376 0.338 1.0
F F77 1 0.862 0.624 0.662 1.0
F F78 1 0.944 0.624 0.854 1.0
F F79 1 0.056 0.376 0.146 1.0
[/CIF]
| true |
LiMg5 | 1.622472 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.305
_cell_length_b 8.305
_cell_length_c 5.121
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 158.144
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg5
_chemical_formula_sum 'Li1 Mg5'
_cell_volume 131.480
_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 0.778 0.222 0.500 1.0
Mg Mg1 1 1.000 0.000 0.000 1.0
Mg Mg2 1 0.332 0.668 0.000 1.0
Mg Mg3 1 0.668 0.332 0.000 1.0
Mg Mg4 1 0.113 0.887 0.500 1.0
Mg Mg5 1 0.443 0.557 0.500 1.0
[/CIF]
| false |
H18Se3(NO3)4 | 1.634171 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.816
_cell_length_b 10.894
_cell_length_c 10.940
_cell_angle_alpha 64.378
_cell_angle_beta 75.814
_cell_angle_gamma 82.624
_symmetry_Int_Tables_number 1
_chemical_formula_structural H18Se3(NO3)4
_chemical_formula_sum 'H36 Se6 N8 O24'
_cell_volume 1022.319
_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
H H0 1 0.965 0.297 0.017 1.0
H H1 1 0.035 0.703 0.983 1.0
H H2 1 0.205 0.156 0.295 1.0
H H3 1 0.795 0.844 0.705 1.0
H H4 1 0.421 0.410 0.618 1.0
H H5 1 0.579 0.590 0.382 1.0
H H6 1 0.175 0.697 0.618 1.0
H H7 1 0.825 0.303 0.382 1.0
H H8 1 0.499 0.619 0.263 1.0
H H9 1 0.501 0.381 0.737 1.0
H H10 1 0.146 0.513 0.550 1.0
H H11 1 0.854 0.487 0.450 1.0
H H12 1 0.367 0.701 0.021 1.0
H H13 1 0.633 0.299 0.979 1.0
H H14 1 0.533 0.809 0.081 1.0
H H15 1 0.467 0.191 0.919 1.0
H H16 1 0.283 0.889 0.921 1.0
H H17 1 0.717 0.111 0.079 1.0
H H18 1 0.574 0.901 0.629 1.0
H H19 1 0.426 0.099 0.371 1.0
H H20 1 0.899 0.023 0.914 1.0
H H21 1 0.101 0.977 0.086 1.0
H H22 1 0.041 0.190 0.498 1.0
H H23 1 0.959 0.810 0.502 1.0
H H24 1 0.899 0.788 0.806 1.0
H H25 1 0.101 0.212 0.194 1.0
H H26 1 0.438 0.107 0.591 1.0
H H27 1 0.562 0.893 0.409 1.0
H H28 1 0.324 0.422 0.070 1.0
H H29 1 0.676 0.578 0.930 1.0
H H30 1 0.441 0.916 0.874 1.0
H H31 1 0.559 0.084 0.126 1.0
H H32 1 0.305 0.584 0.666 1.0
H H33 1 0.695 0.416 0.334 1.0
H H34 1 0.173 0.602 0.782 1.0
H H35 1 0.827 0.398 0.218 1.0
Se Se36 1 0.222 0.509 0.131 1.0
Se Se37 1 0.778 0.491 0.869 1.0
Se Se38 1 0.420 0.882 0.379 1.0
Se Se39 1 0.580 0.118 0.621 1.0
Se Se40 1 0.154 0.195 0.905 1.0
Se Se41 1 0.846 0.805 0.095 1.0
N N42 1 0.261 0.374 0.516 1.0
N N43 1 0.739 0.626 0.484 1.0
N N44 1 0.066 0.838 0.460 1.0
N N45 1 0.934 0.162 0.540 1.0
N N46 1 0.892 0.086 0.656 1.0
N N47 1 0.108 0.914 0.344 1.0
N N48 1 0.198 0.600 0.686 1.0
N N49 1 0.802 0.400 0.314 1.0
O O50 1 0.356 0.618 0.114 1.0
O O51 1 0.644 0.382 0.886 1.0
O O52 1 0.152 0.470 0.485 1.0
O O53 1 0.848 0.530 0.515 1.0
O O54 1 0.145 0.594 0.994 1.0
O O55 1 0.855 0.406 0.006 1.0
O O56 1 0.136 0.230 0.262 1.0
O O57 1 0.864 0.770 0.738 1.0
O O58 1 0.723 0.695 0.548 1.0
O O59 1 0.277 0.305 0.452 1.0
O O60 1 0.464 0.930 0.208 1.0
O O61 1 0.536 0.070 0.792 1.0
O O62 1 0.350 0.034 0.411 1.0
O O63 1 0.650 0.966 0.589 1.0
O O64 1 0.628 0.152 0.111 1.0
O O65 1 0.372 0.848 0.889 1.0
O O66 1 0.486 0.448 0.646 1.0
O O67 1 0.514 0.552 0.354 1.0
O O68 1 0.176 0.011 0.001 1.0
O O69 1 0.824 0.989 0.999 1.0
O O70 1 0.054 0.213 0.797 1.0
O O71 1 0.946 0.787 0.203 1.0
O O72 1 0.037 0.214 0.050 1.0
O O73 1 0.963 0.786 0.950 1.0
[/CIF]
| true |
TaCuN2 | 8.984981 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.125
_cell_length_b 6.125
_cell_length_c 6.125
_cell_angle_alpha 29.834
_cell_angle_beta 29.834
_cell_angle_gamma 29.834
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCuN2
_chemical_formula_sum 'Ta1 Cu1 N2'
_cell_volume 50.363
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.500 0.500 0.500 1.0
Cu Cu1 1 0.000 0.000 0.000 1.0
N N2 1 0.894 0.894 0.894 1.0
N N3 1 0.106 0.106 0.106 1.0
[/CIF]
| false |
BaMg14B | 2.132302 | P-6m2 | 187 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.465
_cell_length_b 6.465
_cell_length_c 10.508
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg14B
_chemical_formula_sum 'Ba1 Mg14 B1'
_cell_volume 380.350
_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 0.167 0.333 0.125 1.0
Mg Mg1 1 0.179 0.840 0.125 1.0
Mg Mg2 1 0.155 0.827 0.625 1.0
Mg Mg3 1 0.660 0.321 0.125 1.0
Mg Mg4 1 0.673 0.345 0.625 1.0
Mg Mg5 1 0.660 0.840 0.125 1.0
Mg Mg6 1 0.673 0.827 0.625 1.0
Mg Mg7 1 0.330 0.170 0.403 1.0
Mg Mg8 1 0.330 0.170 0.847 1.0
Mg Mg9 1 0.330 0.660 0.403 1.0
Mg Mg10 1 0.330 0.660 0.847 1.0
Mg Mg11 1 0.840 0.170 0.403 1.0
Mg Mg12 1 0.840 0.170 0.847 1.0
Mg Mg13 1 0.833 0.667 0.365 1.0
Mg Mg14 1 0.833 0.667 0.885 1.0
B B15 1 0.167 0.333 0.625 1.0
[/CIF]
| false |
Li3Fe(BO3)2 | 2.577305 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.039
_cell_length_b 6.428
_cell_length_c 8.047
_cell_angle_alpha 73.881
_cell_angle_beta 89.329
_cell_angle_gamma 89.322
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe(BO3)2
_chemical_formula_sum 'Li6 Fe2 B4 O12'
_cell_volume 250.355
_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 0.175 0.762 0.888 1.0
Li Li1 1 0.824 0.536 0.763 1.0
Li Li2 1 0.323 0.597 0.576 1.0
Li Li3 1 0.173 0.479 0.245 1.0
Li Li4 1 0.677 0.403 0.430 1.0
Li Li5 1 0.833 0.240 0.117 1.0
Fe Fe6 1 0.352 0.946 0.229 1.0
Fe Fe7 1 0.653 0.054 0.775 1.0
B B8 1 0.836 0.819 0.416 1.0
B B9 1 0.666 0.667 0.074 1.0
B B10 1 0.339 0.332 0.929 1.0
B B11 1 0.167 0.182 0.589 1.0
O O12 1 0.782 0.778 0.914 1.0
O O13 1 0.114 0.819 0.409 1.0
O O14 1 0.702 0.663 0.534 1.0
O O15 1 0.401 0.727 0.104 1.0
O O16 1 0.210 0.497 0.817 1.0
O O17 1 0.606 0.273 0.900 1.0
O O18 1 0.797 0.505 0.188 1.0
O O19 1 0.300 0.339 0.472 1.0
O O20 1 0.889 0.177 0.594 1.0
O O21 1 0.298 0.020 0.718 1.0
O O22 1 0.219 0.215 0.085 1.0
O O23 1 0.706 0.982 0.288 1.0
[/CIF]
| false |
RbMgH3 | 2.621669 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.887
_cell_length_b 5.887
_cell_length_c 14.284
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMgH3
_chemical_formula_sum 'Rb6 Mg6 H18'
_cell_volume 428.666
_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
Rb Rb0 1 0.000 1.000 0.750 1.0
Rb Rb1 1 1.000 0.000 0.250 1.0
Rb Rb2 1 0.333 0.667 0.405 1.0
Rb Rb3 1 0.667 0.333 0.905 1.0
Rb Rb4 1 0.667 0.333 0.595 1.0
Rb Rb5 1 0.333 0.667 0.095 1.0
Mg Mg6 1 0.333 0.667 0.846 1.0
Mg Mg7 1 0.667 0.333 0.346 1.0
Mg Mg8 1 0.667 0.333 0.154 1.0
Mg Mg9 1 0.333 0.667 0.654 1.0
Mg Mg10 1 1.000 0.000 0.500 1.0
Mg Mg11 1 1.000 1.000 1.000 1.0
H H12 1 0.476 0.952 0.750 1.0
H H13 1 0.524 0.476 0.250 1.0
H H14 1 0.952 0.476 0.250 1.0
H H15 1 0.048 0.524 0.750 1.0
H H16 1 0.476 0.524 0.750 1.0
H H17 1 0.524 0.048 0.250 1.0
H H18 1 0.166 0.834 0.920 1.0
H H19 1 0.166 0.332 0.920 1.0
H H20 1 0.668 0.834 0.920 1.0
H H21 1 0.332 0.166 0.420 1.0
H H22 1 0.834 0.668 0.080 1.0
H H23 1 0.834 0.166 0.420 1.0
H H24 1 0.166 0.332 0.580 1.0
H H25 1 0.834 0.166 0.080 1.0
H H26 1 0.332 0.166 0.080 1.0
H H27 1 0.668 0.834 0.580 1.0
H H28 1 0.166 0.834 0.580 1.0
H H29 1 0.834 0.668 0.420 1.0
[/CIF]
| false |
LuV2O2 | 5.795362 | I4_1/amd | 141 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.719
_cell_length_b 7.719
_cell_length_c 7.719
_cell_angle_alpha 110.047
_cell_angle_beta 110.047
_cell_angle_gamma 108.325
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuV2O2
_chemical_formula_sum 'Lu4 V8 O8'
_cell_volume 353.977
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.875 0.125 0.250 1.0
Lu Lu1 1 0.875 0.625 0.750 1.0
Lu Lu2 1 0.375 0.125 0.250 1.0
Lu Lu3 1 0.875 0.125 0.750 1.0
V V4 1 0.511 0.189 0.679 1.0
V V5 1 0.511 0.832 0.321 1.0
V V6 1 0.582 0.761 0.821 1.0
V V7 1 0.239 0.418 0.179 1.0
V V8 1 0.239 0.061 0.821 1.0
V V9 1 0.939 0.761 0.179 1.0
V V10 1 0.168 0.489 0.679 1.0
V V11 1 0.811 0.489 0.321 1.0
O O12 1 0.664 0.513 0.849 1.0
O O13 1 0.664 0.815 0.151 1.0
O O14 1 0.565 0.914 0.651 1.0
O O15 1 0.086 0.435 0.349 1.0
O O16 1 0.086 0.737 0.651 1.0
O O17 1 0.263 0.914 0.349 1.0
O O18 1 0.185 0.336 0.849 1.0
O O19 1 0.487 0.336 0.151 1.0
[/CIF]
| false |
Rb2TaAgS4 | 3.864147 | Fddd | 70 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.927
_cell_length_b 12.418
_cell_length_c 7.602
_cell_angle_alpha 84.519
_cell_angle_beta 62.571
_cell_angle_gamma 32.910
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TaAgS4
_chemical_formula_sum 'Rb4 Ta2 Ag2 S8'
_cell_volume 505.372
_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 0.429 0.429 0.071 1.0
Rb Rb1 1 0.821 0.821 0.179 1.0
Rb Rb2 1 0.071 0.071 0.429 1.0
Rb Rb3 1 0.179 0.179 0.821 1.0
Ta Ta4 1 0.000 0.000 0.000 1.0
Ta Ta5 1 0.250 0.250 0.250 1.0
Ag Ag6 1 0.500 0.500 0.500 1.0
Ag Ag7 1 0.750 0.750 0.750 1.0
S S8 1 0.744 0.367 0.060 1.0
S S9 1 0.829 0.060 0.367 1.0
S S10 1 0.060 0.829 0.744 1.0
S S11 1 0.367 0.744 0.829 1.0
S S12 1 0.506 0.883 0.190 1.0
S S13 1 0.883 0.506 0.421 1.0
S S14 1 0.190 0.421 0.506 1.0
S S15 1 0.421 0.190 0.883 1.0
[/CIF]
| false |
MgTe4Mo3W(SeS)2 | 4.75578 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.420
_cell_length_b 3.420
_cell_length_c 42.346
_cell_angle_alpha 90.873
_cell_angle_beta 89.130
_cell_angle_gamma 119.991
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTe4Mo3W(SeS)2
_chemical_formula_sum 'Mg1 Te4 Mo3 W1 Se2 S2'
_cell_volume 428.916
_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 0.341 0.659 0.385 1.0
Te Te1 1 0.328 0.673 0.702 1.0
Te Te2 1 0.673 0.327 0.050 1.0
Te Te3 1 0.662 0.338 0.138 1.0
Te Te4 1 0.339 0.662 0.613 1.0
Mo Mo5 1 0.334 0.666 0.094 1.0
Mo Mo6 1 0.342 0.658 0.475 1.0
Mo Mo7 1 0.666 0.334 0.278 1.0
W W8 1 0.666 0.334 0.658 1.0
Se Se9 1 0.327 0.673 0.317 1.0
Se Se10 1 0.337 0.663 0.239 1.0
S S11 1 0.680 0.320 0.439 1.0
S S12 1 0.670 0.330 0.509 1.0
[/CIF]
| false |
LiIn(TeMo)6 | 6.027981 | P-6 | 174 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.052
_cell_length_b 10.052
_cell_length_c 4.606
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn(TeMo)6
_chemical_formula_sum 'Li1 In1 Te6 Mo6'
_cell_volume 403.015
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.000 0.500 1.0
In In1 1 0.667 0.333 0.000 1.0
Te Te2 1 0.033 0.315 0.500 1.0
Te Te3 1 0.685 0.717 0.500 1.0
Te Te4 1 0.283 0.967 0.500 1.0
Te Te5 1 0.638 0.008 0.000 1.0
Te Te6 1 0.992 0.630 0.000 1.0
Te Te7 1 0.370 0.362 0.000 1.0
Mo Mo8 1 0.355 0.525 0.500 1.0
Mo Mo9 1 0.475 0.830 0.500 1.0
Mo Mo10 1 0.170 0.645 0.500 1.0
Mo Mo11 1 0.314 0.810 0.000 1.0
Mo Mo12 1 0.190 0.504 0.000 1.0
Mo Mo13 1 0.496 0.686 0.000 1.0
[/CIF]
| false |
Cu2SnHgTe4 | 6.351334 | I-42m | 121 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.711
_cell_length_b 7.711
_cell_length_c 7.711
_cell_angle_alpha 131.729
_cell_angle_beta 131.729
_cell_angle_gamma 70.657
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SnHgTe4
_chemical_formula_sum 'Cu2 Sn1 Hg1 Te4'
_cell_volume 250.151
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.750 0.250 0.500 1.0
Cu Cu1 1 0.250 0.750 0.500 1.0
Sn Sn2 1 0.500 0.500 0.000 1.0
Hg Hg3 1 0.000 0.000 0.000 1.0
Te Te4 1 0.890 0.395 0.000 1.0
Te Te5 1 0.395 0.890 0.000 1.0
Te Te6 1 0.110 0.110 0.505 1.0
Te Te7 1 0.605 0.605 0.495 1.0
[/CIF]
| false |
Sc5Cu5O13 | 4.534982 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.830
_cell_length_b 6.002
_cell_length_c 8.806
_cell_angle_alpha 71.204
_cell_angle_beta 70.701
_cell_angle_gamma 80.744
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc5Cu5O13
_chemical_formula_sum 'Sc5 Cu5 O13'
_cell_volume 274.805
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.700 0.462 0.110 1.0
Sc Sc1 1 0.102 0.508 0.297 1.0
Sc Sc2 1 0.498 0.505 0.500 1.0
Sc Sc3 1 0.898 0.547 0.691 1.0
Sc Sc4 1 0.302 0.461 0.904 1.0
Cu Cu5 1 0.431 0.000 0.174 1.0
Cu Cu6 1 0.788 0.003 0.409 1.0
Cu Cu7 1 0.197 0.009 0.605 1.0
Cu Cu8 1 0.595 0.996 0.795 1.0
Cu Cu9 1 0.998 1.000 0.014 1.0
O O10 1 0.726 0.052 0.205 1.0
O O11 1 0.013 0.664 0.065 1.0
O O12 1 0.357 0.324 0.145 1.0
O O13 1 0.782 0.329 0.350 1.0
O O14 1 0.428 0.669 0.260 1.0
O O15 1 0.821 0.680 0.453 1.0
O O16 1 0.182 0.339 0.536 1.0
O O17 1 0.860 0.948 0.613 1.0
O O18 1 0.247 0.680 0.667 1.0
O O19 1 0.602 0.330 0.722 1.0
O O20 1 0.334 0.047 0.975 1.0
O O21 1 0.968 0.335 0.919 1.0
O O22 1 0.601 0.663 0.880 1.0
[/CIF]
| false |
Cs2Li3I5 | 3.780086 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.753
_cell_length_b 8.836
_cell_length_c 10.937
_cell_angle_alpha 67.248
_cell_angle_beta 77.462
_cell_angle_gamma 74.414
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Li3I5
_chemical_formula_sum 'Cs2 Li3 I5'
_cell_volume 404.651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.681 0.859 0.773 1.0
Cs Cs1 1 0.314 0.145 0.227 1.0
Li Li2 1 0.046 0.695 0.206 1.0
Li Li3 1 0.508 0.500 0.497 1.0
Li Li4 1 0.944 0.312 0.794 1.0
I I5 1 0.357 0.477 0.804 1.0
I I6 1 0.098 0.243 0.562 1.0
I I7 1 0.897 0.764 0.438 1.0
I I8 1 0.634 0.527 0.199 1.0
I I9 1 0.998 0.003 1.000 1.0
[/CIF]
| false |
ZrC | 5.15055 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.611
_cell_length_b 3.611
_cell_length_c 3.611
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrC
_chemical_formula_sum 'Zr1 C1'
_cell_volume 33.283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.000 0.000 0.000 1.0
C C1 1 0.250 0.250 0.250 1.0
[/CIF]
| false |
FeSO11 | 1.896536 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.625
_cell_length_b 10.880
_cell_length_c 13.483
_cell_angle_alpha 72.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSO11
_chemical_formula_sum 'Fe4 S4 O44'
_cell_volume 924.258
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.500 0.500 0.000 1.0
Fe Fe1 1 0.000 0.000 0.000 1.0
Fe Fe2 1 0.500 0.000 0.500 1.0
Fe Fe3 1 0.000 0.500 0.500 1.0
S S4 1 0.470 0.176 0.772 1.0
S S5 1 0.970 0.324 0.228 1.0
S S6 1 0.530 0.824 0.228 1.0
S S7 1 0.030 0.676 0.772 1.0
O O8 1 0.474 0.033 0.795 1.0
O O9 1 0.974 0.467 0.205 1.0
O O10 1 0.526 0.967 0.205 1.0
O O11 1 0.026 0.533 0.795 1.0
O O12 1 0.531 0.213 0.864 1.0
O O13 1 0.031 0.287 0.136 1.0
O O14 1 0.469 0.787 0.136 1.0
O O15 1 0.969 0.713 0.864 1.0
O O16 1 0.619 0.222 0.686 1.0
O O17 1 0.119 0.278 0.314 1.0
O O18 1 0.381 0.778 0.314 1.0
O O19 1 0.881 0.722 0.686 1.0
O O20 1 0.268 0.231 0.740 1.0
O O21 1 0.768 0.269 0.260 1.0
O O22 1 0.732 0.769 0.260 1.0
O O23 1 0.232 0.731 0.740 1.0
O O24 1 0.390 0.428 0.909 1.0
O O25 1 0.890 0.072 0.091 1.0
O O26 1 0.610 0.572 0.091 1.0
O O27 1 0.110 0.928 0.909 1.0
O O28 1 0.472 0.332 0.075 1.0
O O29 1 0.972 0.168 0.925 1.0
O O30 1 0.528 0.668 0.925 1.0
O O31 1 0.028 0.832 0.075 1.0
O O32 1 0.738 0.431 0.981 1.0
O O33 1 0.238 0.069 0.019 1.0
O O34 1 0.262 0.569 0.019 1.0
O O35 1 0.762 0.931 0.981 1.0
O O36 1 0.444 0.160 0.508 1.0
O O37 1 0.944 0.340 0.492 1.0
O O38 1 0.556 0.840 0.492 1.0
O O39 1 0.056 0.660 0.508 1.0
O O40 1 0.760 0.017 0.453 1.0
O O41 1 0.260 0.483 0.547 1.0
O O42 1 0.240 0.983 0.547 1.0
O O43 1 0.740 0.517 0.453 1.0
O O44 1 0.346 0.050 0.384 1.0
O O45 1 0.846 0.450 0.616 1.0
O O46 1 0.654 0.950 0.616 1.0
O O47 1 0.154 0.550 0.384 1.0
O O48 1 0.525 0.375 0.382 1.0
O O49 1 0.025 0.125 0.618 1.0
O O50 1 0.475 0.625 0.618 1.0
O O51 1 0.975 0.875 0.382 1.0
[/CIF]
| false |
MgV8Zn4O16 | 4.685018 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.130
_cell_length_b 10.830
_cell_length_c 10.046
_cell_angle_alpha 95.693
_cell_angle_beta 83.279
_cell_angle_gamma 90.814
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV8Zn4O16
_chemical_formula_sum 'Mg1 V8 Zn4 O16'
_cell_volume 336.524
_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 0.895 0.190 0.988 1.0
V V1 1 0.640 0.576 0.372 1.0
V V2 1 0.799 0.034 0.173 1.0
V V3 1 0.066 0.084 0.629 1.0
V V4 1 0.842 0.431 0.097 1.0
V V5 1 0.057 0.444 0.589 1.0
V V6 1 0.651 0.915 0.412 1.0
V V7 1 0.428 0.933 0.907 1.0
V V8 1 0.504 0.619 0.881 1.0
Zn Zn9 1 0.180 0.776 0.172 1.0
Zn Zn10 1 0.286 0.307 0.307 1.0
Zn Zn11 1 0.045 0.755 0.648 1.0
Zn Zn12 1 0.495 0.327 0.787 1.0
O O13 1 0.104 0.893 0.540 1.0
O O14 1 0.612 0.087 0.519 1.0
O O15 1 0.231 0.955 0.281 1.0
O O16 1 0.911 0.866 0.024 1.0
O O17 1 0.962 0.592 0.987 1.0
O O18 1 0.824 0.245 0.205 1.0
O O19 1 0.367 0.079 0.041 1.0
O O20 1 0.034 0.276 0.679 1.0
O O21 1 0.259 0.497 0.241 1.0
O O22 1 0.944 0.030 0.813 1.0
O O23 1 0.075 0.610 0.508 1.0
O O24 1 0.493 0.767 0.779 1.0
O O25 1 0.652 0.737 0.291 1.0
O O26 1 0.531 0.500 0.721 1.0
O O27 1 0.395 0.324 0.977 1.0
O O28 1 0.574 0.402 0.460 1.0
[/CIF]
| false |
Ce3(AgSn)4 | 8.039547 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.736
_cell_length_b 7.423
_cell_length_c 8.953
_cell_angle_alpha 114.486
_cell_angle_beta 105.365
_cell_angle_gamma 89.988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(AgSn)4
_chemical_formula_sum 'Ce3 Ag4 Sn4'
_cell_volume 274.017
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.000 0.500 0.000 1.0
Ce Ce1 1 0.130 0.130 0.259 1.0
Ce Ce2 1 0.870 0.870 0.741 1.0
Ag Ag3 1 0.331 0.525 0.662 1.0
Ag Ag4 1 0.669 0.475 0.338 1.0
Ag Ag5 1 0.669 0.863 0.339 1.0
Ag Ag6 1 0.331 0.137 0.661 1.0
Sn Sn7 1 0.216 0.715 0.431 1.0
Sn Sn8 1 0.784 0.285 0.569 1.0
Sn Sn9 1 0.500 0.195 1.000 1.0
Sn Sn10 1 0.500 0.805 0.000 1.0
[/CIF]
| false |
Cr7C3 | 7.200096 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.475
_cell_length_b 6.904
_cell_length_c 11.944
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr7C3
_chemical_formula_sum 'Cr28 C12'
_cell_volume 369.008
_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 0.056 0.065 0.811 1.0
Cr Cr1 1 0.556 0.435 0.689 1.0
Cr Cr2 1 0.944 0.565 0.189 1.0
Cr Cr3 1 0.444 0.935 0.311 1.0
Cr Cr4 1 0.944 0.935 0.189 1.0
Cr Cr5 1 0.444 0.565 0.311 1.0
Cr Cr6 1 0.056 0.435 0.811 1.0
Cr Cr7 1 0.556 0.065 0.689 1.0
Cr Cr8 1 0.251 0.066 0.020 1.0
Cr Cr9 1 0.751 0.434 0.480 1.0
Cr Cr10 1 0.749 0.566 0.980 1.0
Cr Cr11 1 0.249 0.934 0.520 1.0
Cr Cr12 1 0.749 0.934 0.980 1.0
Cr Cr13 1 0.249 0.566 0.520 1.0
Cr Cr14 1 0.251 0.434 0.020 1.0
Cr Cr15 1 0.751 0.066 0.480 1.0
Cr Cr16 1 0.239 0.750 0.917 1.0
Cr Cr17 1 0.739 0.750 0.583 1.0
Cr Cr18 1 0.761 0.250 0.083 1.0
Cr Cr19 1 0.261 0.250 0.417 1.0
Cr Cr20 1 0.258 0.750 0.704 1.0
Cr Cr21 1 0.758 0.750 0.796 1.0
Cr Cr22 1 0.742 0.250 0.296 1.0
Cr Cr23 1 0.242 0.250 0.204 1.0
Cr Cr24 1 0.445 0.750 0.127 1.0
Cr Cr25 1 0.945 0.750 0.373 1.0
Cr Cr26 1 0.555 0.250 0.873 1.0
Cr Cr27 1 0.055 0.250 0.627 1.0
C C28 1 0.534 0.033 0.155 1.0
C C29 1 0.034 0.467 0.345 1.0
C C30 1 0.466 0.533 0.845 1.0
C C31 1 0.966 0.967 0.655 1.0
C C32 1 0.466 0.967 0.845 1.0
C C33 1 0.966 0.533 0.655 1.0
C C34 1 0.534 0.467 0.155 1.0
C C35 1 0.034 0.033 0.345 1.0
C C36 1 0.035 0.750 0.064 1.0
C C37 1 0.535 0.750 0.436 1.0
C C38 1 0.965 0.250 0.936 1.0
C C39 1 0.465 0.250 0.564 1.0
[/CIF]
| false |
KBaEuWO6 | 6.501293 | Pnnn | 48 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.524
_cell_length_b 8.534
_cell_length_c 8.543
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaEuWO6
_chemical_formula_sum 'K4 Ba4 Eu4 W4 O24'
_cell_volume 621.404
_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 0.000 0.500 0.500 1.0
K K1 1 0.500 0.000 0.500 1.0
K K2 1 0.500 0.000 0.000 1.0
K K3 1 0.000 0.500 0.000 1.0
Ba Ba4 1 0.500 0.500 0.000 1.0
Ba Ba5 1 0.000 0.000 0.500 1.0
Ba Ba6 1 0.000 0.000 0.000 1.0
Ba Ba7 1 0.500 0.500 0.500 1.0
Eu Eu8 1 0.750 0.750 0.750 1.0
Eu Eu9 1 0.250 0.250 0.750 1.0
Eu Eu10 1 0.250 0.750 0.250 1.0
Eu Eu11 1 0.750 0.250 0.250 1.0
W W12 1 0.250 0.250 0.250 1.0
W W13 1 0.750 0.750 0.250 1.0
W W14 1 0.750 0.250 0.750 1.0
W W15 1 0.250 0.750 0.750 1.0
O O16 1 0.022 0.224 0.268 1.0
O O17 1 0.978 0.776 0.268 1.0
O O18 1 0.978 0.224 0.732 1.0
O O19 1 0.022 0.776 0.732 1.0
O O20 1 0.263 0.023 0.228 1.0
O O21 1 0.263 0.977 0.772 1.0
O O22 1 0.737 0.977 0.228 1.0
O O23 1 0.737 0.023 0.772 1.0
O O24 1 0.230 0.269 0.023 1.0
O O25 1 0.770 0.269 0.977 1.0
O O26 1 0.230 0.731 0.977 1.0
O O27 1 0.770 0.731 0.023 1.0
O O28 1 0.478 0.276 0.232 1.0
O O29 1 0.522 0.724 0.232 1.0
O O30 1 0.522 0.276 0.768 1.0
O O31 1 0.478 0.724 0.768 1.0
O O32 1 0.237 0.477 0.272 1.0
O O33 1 0.237 0.523 0.728 1.0
O O34 1 0.763 0.523 0.272 1.0
O O35 1 0.763 0.477 0.728 1.0
O O36 1 0.270 0.231 0.477 1.0
O O37 1 0.730 0.231 0.523 1.0
O O38 1 0.270 0.769 0.523 1.0
O O39 1 0.730 0.769 0.477 1.0
[/CIF]
| false |
YbInNi4 | 10.66275 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.864
_cell_length_b 4.864
_cell_length_c 4.864
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbInNi4
_chemical_formula_sum 'Yb1 In1 Ni4'
_cell_volume 81.391
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.250 0.250 0.250 1.0
In In1 1 1.000 0.000 0.000 1.0
Ni Ni2 1 0.626 0.626 0.626 1.0
Ni Ni3 1 0.626 0.626 0.123 1.0
Ni Ni4 1 0.626 0.123 0.626 1.0
Ni Ni5 1 0.123 0.626 0.626 1.0
[/CIF]
| false |
SmAg2Sn | 8.937652 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.032
_cell_length_b 5.032
_cell_length_c 5.032
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAg2Sn
_chemical_formula_sum 'Sm1 Ag2 Sn1'
_cell_volume 90.073
_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 0.500 0.500 0.500 1.0
Ag Ag1 1 0.750 0.750 0.750 1.0
Ag Ag2 1 0.250 0.250 0.250 1.0
Sn Sn3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
LiErSn2 | 7.360284 | Cmcm | 63 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.711
_cell_length_b 9.711
_cell_length_c 4.593
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 154.610
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiErSn2
_chemical_formula_sum 'Li2 Er2 Sn4'
_cell_volume 185.730
_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 0.672 0.328 0.750 1.0
Li Li1 1 0.328 0.672 0.250 1.0
Er Er2 1 0.893 0.107 0.750 1.0
Er Er3 1 0.107 0.893 0.250 1.0
Sn Sn4 1 0.542 0.458 0.750 1.0
Sn Sn5 1 0.458 0.542 0.250 1.0
Sn Sn6 1 0.254 0.746 0.750 1.0
Sn Sn7 1 0.746 0.254 0.250 1.0
[/CIF]
| false |
Li32Ti13Cr3O48 | 3.368783 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.087
_cell_length_b 8.846
_cell_length_c 19.651
_cell_angle_alpha 98.521
_cell_angle_beta 94.630
_cell_angle_gamma 90.109
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li32Ti13Cr3O48
_chemical_formula_sum 'Li32 Ti13 Cr3 O48'
_cell_volume 871.651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.988 0.169 0.250 1.0
Li Li1 1 0.874 0.376 0.375 1.0
Li Li2 1 0.751 0.249 0.999 1.0
Li Li3 1 0.742 0.921 1.000 1.0
Li Li4 1 0.989 0.170 0.750 1.0
Li Li5 1 0.756 0.578 0.499 1.0
Li Li6 1 0.874 0.373 0.875 1.0
Li Li7 1 0.756 0.250 0.500 1.0
Li Li8 1 0.739 0.920 0.500 1.0
Li Li9 1 0.625 0.125 0.125 1.0
Li Li10 1 0.759 0.580 1.000 1.0
Li Li11 1 0.510 0.332 0.251 1.0
Li Li12 1 0.624 0.126 0.625 1.0
Li Li13 1 0.499 0.000 0.250 1.0
Li Li14 1 0.488 0.669 0.251 1.0
Li Li15 1 0.507 0.329 0.749 1.0
Li Li16 1 0.374 0.874 0.375 1.0
Li Li17 1 0.506 1.000 0.750 1.0
Li Li18 1 0.252 0.750 0.000 1.0
Li Li19 1 0.488 0.670 0.750 1.0
Li Li20 1 0.241 0.421 0.000 1.0
Li Li21 1 0.374 0.876 0.875 1.0
Li Li22 1 0.260 0.081 0.501 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 0.241 0.420 0.500 1.0
Li Li26 1 0.011 0.831 0.250 1.0
Li Li27 1 0.256 0.078 0.999 1.0
Li Li28 1 0.124 0.624 0.625 1.0
Li Li29 1 0.004 0.499 0.250 1.0
Li Li30 1 0.011 0.832 0.751 1.0
Li Li31 1 1.000 0.500 0.750 1.0
Ti Ti32 1 0.872 0.709 0.373 1.0
Ti Ti33 1 0.880 0.041 0.375 1.0
Ti Ti34 1 0.881 0.711 0.877 1.0
Ti Ti35 1 0.626 0.791 0.125 1.0
Ti Ti36 1 0.625 0.459 0.125 1.0
Ti Ti37 1 0.631 0.790 0.624 1.0
Ti Ti38 1 0.623 0.458 0.623 1.0
Ti Ti39 1 0.380 0.211 0.377 1.0
Ti Ti40 1 0.381 0.541 0.874 1.0
Ti Ti41 1 0.371 0.208 0.873 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 0.131 0.961 0.627 1.0
Cr Cr45 1 0.871 0.040 0.875 1.0
Cr Cr46 1 0.371 0.540 0.375 1.0
Cr Cr47 1 0.122 0.290 0.625 1.0
O O48 1 0.963 0.106 0.069 1.0
O O49 1 0.929 0.784 0.068 1.0
O O50 1 0.928 0.427 0.067 1.0
O O51 1 0.965 0.112 0.570 1.0
O O52 1 0.822 0.966 0.182 1.0
O O53 1 0.822 0.323 0.183 1.0
O O54 1 0.927 0.786 0.568 1.0
O O55 1 0.925 0.429 0.567 1.0
O O56 1 0.787 0.644 0.182 1.0
O O57 1 0.713 0.856 0.318 1.0
O O58 1 0.821 0.966 0.682 1.0
O O59 1 0.831 0.321 0.682 1.0
O O60 1 0.674 0.533 0.320 1.0
O O61 1 0.678 0.177 0.317 1.0
O O62 1 0.784 0.644 0.682 1.0
O O63 1 0.715 0.862 0.819 1.0
O O64 1 0.463 0.606 0.069 1.0
O O65 1 0.568 0.712 0.431 1.0
O O66 1 0.571 0.074 0.433 1.0
O O67 1 0.677 0.536 0.818 1.0
O O68 1 0.675 0.179 0.817 1.0
O O69 1 0.428 0.927 0.068 1.0
O O70 1 0.428 0.284 0.068 1.0
O O71 1 0.541 0.392 0.432 1.0
O O72 1 0.463 0.606 0.568 1.0
O O73 1 0.571 0.716 0.931 1.0
O O74 1 0.581 0.071 0.932 1.0
O O75 1 0.322 0.823 0.183 1.0
O O76 1 0.322 0.465 0.182 1.0
O O77 1 0.428 0.927 0.567 1.0
O O78 1 0.424 0.283 0.569 1.0
O O79 1 0.534 0.393 0.931 1.0
O O80 1 0.287 0.144 0.182 1.0
O O81 1 0.215 0.362 0.320 1.0
O O82 1 0.321 0.824 0.683 1.0
O O83 1 0.318 0.462 0.681 1.0
O O84 1 0.175 0.679 0.317 1.0
O O85 1 0.177 0.036 0.318 1.0
O O86 1 0.290 0.142 0.682 1.0
O O87 1 0.213 0.356 0.818 1.0
O O88 1 0.081 0.571 0.432 1.0
O O89 1 0.071 0.216 0.432 1.0
O O90 1 0.177 0.677 0.817 1.0
O O91 1 0.174 0.033 0.819 1.0
O O92 1 0.033 0.893 0.432 1.0
O O93 1 0.071 0.573 0.933 1.0
O O94 1 0.068 0.212 0.930 1.0
O O95 1 0.041 0.892 0.932 1.0
[/CIF]
| true |
Ta6Pb4O19 | 8.139543 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.535
_cell_length_b 7.535
_cell_length_c 18.448
_cell_angle_alpha 89.595
_cell_angle_beta 89.595
_cell_angle_gamma 59.805
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta6Pb4O19
_chemical_formula_sum 'Ta12 Pb8 O38'
_cell_volume 905.178
_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 0.167 0.167 0.672 1.0
Ta Ta1 1 0.667 0.166 0.669 1.0
Ta Ta2 1 0.166 0.667 0.669 1.0
Ta Ta3 1 0.000 0.500 0.000 1.0
Ta Ta4 1 0.335 0.335 0.836 1.0
Ta Ta5 1 0.665 0.665 0.164 1.0
Ta Ta6 1 0.500 0.000 0.000 1.0
Ta Ta7 1 0.333 0.834 0.331 1.0
Ta Ta8 1 0.000 0.000 0.500 1.0
Ta Ta9 1 0.834 0.333 0.331 1.0
Ta Ta10 1 0.500 0.500 0.000 1.0
Ta Ta11 1 0.833 0.833 0.328 1.0
Pb Pb12 1 0.826 0.826 0.829 1.0
Pb Pb13 1 0.000 0.000 0.000 1.0
Pb Pb14 1 0.174 0.174 0.171 1.0
Pb Pb15 1 0.342 0.342 0.324 1.0
Pb Pb16 1 0.500 0.500 0.500 1.0
Pb Pb17 1 0.658 0.658 0.676 1.0
Pb Pb18 1 0.000 0.500 0.500 1.0
Pb Pb19 1 0.500 0.000 0.500 1.0
O O20 1 0.455 0.455 0.897 1.0
O O21 1 0.873 0.253 0.684 1.0
O O22 1 0.079 0.465 0.896 1.0
O O23 1 0.253 0.873 0.684 1.0
O O24 1 0.796 0.796 0.976 1.0
O O25 1 0.202 0.591 0.019 1.0
O O26 1 0.194 0.589 0.772 1.0
O O27 1 0.787 0.787 0.231 1.0
O O28 1 0.465 0.079 0.896 1.0
O O29 1 0.873 0.873 0.692 1.0
O O30 1 0.591 0.202 0.019 1.0
O O31 1 0.409 0.798 0.981 1.0
O O32 1 0.589 0.194 0.772 1.0
O O33 1 0.411 0.806 0.228 1.0
O O34 1 0.127 0.127 0.308 1.0
O O35 1 0.539 0.917 0.355 1.0
O O36 1 0.535 0.921 0.104 1.0
O O37 1 0.127 0.127 0.560 1.0
O O38 1 0.806 0.411 0.228 1.0
O O39 1 0.798 0.409 0.981 1.0
O O40 1 0.213 0.213 0.769 1.0
O O41 1 0.204 0.204 0.024 1.0
O O42 1 0.917 0.539 0.355 1.0
O O43 1 0.335 0.335 0.440 1.0
O O44 1 0.747 0.127 0.316 1.0
O O45 1 0.921 0.535 0.104 1.0
O O46 1 0.746 0.127 0.562 1.0
O O47 1 0.461 0.461 0.649 1.0
O O48 1 0.873 0.254 0.438 1.0
O O49 1 0.127 0.746 0.562 1.0
O O50 1 0.127 0.747 0.316 1.0
O O51 1 0.545 0.545 0.103 1.0
O O52 1 0.539 0.539 0.351 1.0
O O53 1 0.254 0.873 0.438 1.0
O O54 1 0.665 0.665 0.560 1.0
O O55 1 0.083 0.461 0.645 1.0
O O56 1 0.461 0.083 0.645 1.0
O O57 1 0.873 0.873 0.440 1.0
[/CIF]
| true |
Fe3O4 | 3.244354 | Pmma | 51 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.297
_cell_length_b 12.184
_cell_length_c 5.899
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3O4
_chemical_formula_sum 'Fe6 O8'
_cell_volume 237.008
_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 0.000 0.583 0.250 1.0
Fe Fe1 1 0.000 0.417 0.750 1.0
Fe Fe2 1 0.000 0.118 0.482 1.0
Fe Fe3 1 0.000 0.882 0.518 1.0
Fe Fe4 1 0.000 0.118 0.018 1.0
Fe Fe5 1 0.000 0.882 0.982 1.0
O O6 1 0.000 0.999 0.250 1.0
O O7 1 0.000 0.001 0.750 1.0
O O8 1 0.000 0.259 0.878 1.0
O O9 1 0.000 0.741 0.122 1.0
O O10 1 0.000 0.259 0.622 1.0
O O11 1 0.000 0.741 0.378 1.0
O O12 1 0.000 0.500 0.500 1.0
O O13 1 0.000 0.500 0.000 1.0
[/CIF]
| false |
CdGa(AgS2)2 | 4.646328 | Pmn2_1 | 31 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.751
_cell_length_b 7.124
_cell_length_c 7.819
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGa(AgS2)2
_chemical_formula_sum 'Cd2 Ga2 Ag4 S8'
_cell_volume 376.065
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.507 0.349 0.000 1.0
Cd Cd1 1 0.007 0.651 0.500 1.0
Ga Ga2 1 1.000 0.671 0.000 1.0
Ga Ga3 1 0.500 0.329 0.500 1.0
Ag Ag4 1 0.514 0.825 0.750 1.0
Ag Ag5 1 0.014 0.175 0.750 1.0
Ag Ag6 1 0.014 0.175 0.250 1.0
Ag Ag7 1 0.514 0.825 0.250 1.0
S S8 1 0.890 0.363 0.000 1.0
S S9 1 0.390 0.637 0.500 1.0
S S10 1 0.891 0.832 0.764 1.0
S S11 1 0.391 0.168 0.736 1.0
S S12 1 0.391 0.168 0.264 1.0
S S13 1 0.891 0.832 0.236 1.0
S S14 1 0.346 0.675 0.000 1.0
S S15 1 0.846 0.325 0.500 1.0
[/CIF]
| false |
NaTiGe(PO4)3 | 3.11802 | P3 | 143 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.466
_cell_length_b 8.466
_cell_length_c 22.055
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTiGe(PO4)3
_chemical_formula_sum 'Na6 Ti6 Ge6 P18 O72'
_cell_volume 1368.932
_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 0.000 0.000 0.500 1.0
Na Na1 1 0.000 0.000 1.000 1.0
Na Na2 1 0.667 0.333 0.834 1.0
Na Na3 1 0.667 0.333 0.333 1.0
Na Na4 1 0.333 0.667 0.166 1.0
Na Na5 1 0.333 0.667 0.667 1.0
Ti Ti6 1 0.000 0.000 0.647 1.0
Ti Ti7 1 0.000 0.000 0.145 1.0
Ti Ti8 1 0.667 0.333 0.688 1.0
Ti Ti9 1 0.667 0.333 0.479 1.0
Ti Ti10 1 0.333 0.667 0.519 1.0
Ti Ti11 1 0.333 0.667 0.312 1.0
Ge Ge12 1 0.000 0.000 0.352 1.0
Ge Ge13 1 0.000 0.000 0.854 1.0
Ge Ge14 1 0.667 0.333 0.186 1.0
Ge Ge15 1 0.667 0.333 0.980 1.0
Ge Ge16 1 0.333 0.667 0.019 1.0
Ge Ge17 1 0.333 0.667 0.815 1.0
P P18 1 0.290 0.004 0.250 1.0
P P19 1 0.715 0.710 0.250 1.0
P P20 1 0.996 0.285 0.250 1.0
P P21 1 0.286 0.290 0.752 1.0
P P22 1 0.004 0.714 0.752 1.0
P P23 1 0.710 0.996 0.752 1.0
P P24 1 0.955 0.333 0.583 1.0
P P25 1 0.378 0.045 0.583 1.0
P P26 1 0.667 0.622 0.583 1.0
P P27 1 0.953 0.615 0.082 1.0
P P28 1 0.662 0.047 0.082 1.0
P P29 1 0.385 0.338 0.082 1.0
P P30 1 0.621 0.667 0.917 1.0
P P31 1 0.046 0.379 0.917 1.0
P P32 1 0.333 0.954 0.917 1.0
P P33 1 0.627 0.956 0.416 1.0
P P34 1 0.329 0.373 0.416 1.0
P P35 1 0.044 0.671 0.416 1.0
O O36 1 0.207 0.039 0.307 1.0
O O37 1 0.832 0.793 0.307 1.0
O O38 1 0.961 0.168 0.307 1.0
O O39 1 0.203 0.168 0.809 1.0
O O40 1 0.964 0.797 0.809 1.0
O O41 1 0.832 0.036 0.809 1.0
O O42 1 0.794 0.964 0.695 1.0
O O43 1 0.170 0.206 0.695 1.0
O O44 1 0.036 0.830 0.695 1.0
O O45 1 0.799 0.830 0.193 1.0
O O46 1 0.031 0.201 0.193 1.0
O O47 1 0.170 0.969 0.193 1.0
O O48 1 0.869 0.366 0.640 1.0
O O49 1 0.497 0.131 0.640 1.0
O O50 1 0.634 0.503 0.640 1.0
O O51 1 0.873 0.500 0.140 1.0
O O52 1 0.627 0.127 0.140 1.0
O O53 1 0.500 0.373 0.140 1.0
O O54 1 0.464 0.297 0.025 1.0
O O55 1 0.833 0.536 0.025 1.0
O O56 1 0.703 0.167 0.025 1.0
O O57 1 0.463 0.163 0.527 1.0
O O58 1 0.700 0.537 0.527 1.0
O O59 1 0.837 0.300 0.527 1.0
O O60 1 0.539 0.704 0.974 1.0
O O61 1 0.165 0.461 0.974 1.0
O O62 1 0.296 0.835 0.974 1.0
O O63 1 0.541 0.838 0.472 1.0
O O64 1 0.297 0.459 0.472 1.0
O O65 1 0.162 0.703 0.472 1.0
O O66 1 0.130 0.635 0.360 1.0
O O67 1 0.505 0.870 0.360 1.0
O O68 1 0.365 0.495 0.360 1.0
O O69 1 0.127 0.498 0.859 1.0
O O70 1 0.371 0.873 0.859 1.0
O O71 1 0.502 0.629 0.859 1.0
O O72 1 0.026 0.843 0.408 1.0
O O73 1 0.816 0.974 0.408 1.0
O O74 1 0.157 0.184 0.408 1.0
O O75 1 0.026 0.188 0.909 1.0
O O76 1 0.162 0.974 0.909 1.0
O O77 1 0.812 0.838 0.909 1.0
O O78 1 0.974 0.164 0.590 1.0
O O79 1 0.189 0.026 0.590 1.0
O O80 1 0.836 0.811 0.590 1.0
O O81 1 0.974 0.805 0.090 1.0
O O82 1 0.832 0.026 0.090 1.0
O O83 1 0.195 0.168 0.090 1.0
O O84 1 0.691 0.166 0.744 1.0
O O85 1 0.474 0.309 0.744 1.0
O O86 1 0.834 0.526 0.744 1.0
O O87 1 0.693 0.519 0.242 1.0
O O88 1 0.826 0.307 0.242 1.0
O O89 1 0.481 0.174 0.242 1.0
O O90 1 0.641 0.495 0.924 1.0
O O91 1 0.855 0.359 0.924 1.0
O O92 1 0.505 0.145 0.924 1.0
O O93 1 0.644 0.143 0.423 1.0
O O94 1 0.500 0.356 0.423 1.0
O O95 1 0.857 0.500 0.423 1.0
O O96 1 0.361 0.507 0.075 1.0
O O97 1 0.146 0.639 0.075 1.0
O O98 1 0.493 0.854 0.075 1.0
O O99 1 0.359 0.856 0.576 1.0
O O100 1 0.497 0.641 0.576 1.0
O O101 1 0.144 0.503 0.576 1.0
O O102 1 0.309 0.834 0.257 1.0
O O103 1 0.525 0.691 0.257 1.0
O O104 1 0.166 0.475 0.257 1.0
O O105 1 0.306 0.481 0.759 1.0
O O106 1 0.176 0.694 0.759 1.0
O O107 1 0.519 0.824 0.759 1.0
[/CIF]
| true |
YbSmS2 | 7.248593 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.948
_cell_length_b 6.948
_cell_length_c 6.948
_cell_angle_alpha 33.048
_cell_angle_beta 33.048
_cell_angle_gamma 33.048
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSmS2
_chemical_formula_sum 'Yb1 Sm1 S2'
_cell_volume 88.777
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.500 0.500 0.500 1.0
Sm Sm1 1 0.000 0.000 0.000 1.0
S S2 1 0.248 0.248 0.248 1.0
S S3 1 0.752 0.752 0.752 1.0
[/CIF]
| false |
La7SmTi2V6O24 | 6.371937 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.937
_cell_length_b 7.937
_cell_length_c 7.894
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.110
_symmetry_Int_Tables_number 1
_chemical_formula_structural La7SmTi2V6O24
_chemical_formula_sum 'La7 Sm1 Ti2 V6 O24'
_cell_volume 497.246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.254 0.254 0.000 1.0
La La1 1 0.747 0.253 0.000 1.0
La La2 1 0.253 0.747 0.000 1.0
La La3 1 0.746 0.746 0.000 1.0
La La4 1 0.747 0.253 0.500 1.0
La La5 1 0.253 0.747 0.500 1.0
La La6 1 0.746 0.746 0.500 1.0
Sm Sm7 1 0.255 0.255 0.500 1.0
Ti Ti8 1 0.001 0.001 0.749 1.0
Ti Ti9 1 0.001 0.001 0.251 1.0
V V10 1 0.500 0.000 0.750 1.0
V V11 1 0.000 0.500 0.750 1.0
V V12 1 0.500 0.500 0.750 1.0
V V13 1 0.500 0.000 0.250 1.0
V V14 1 0.000 0.500 0.250 1.0
V V15 1 0.500 0.500 0.250 1.0
O O16 1 0.000 0.000 0.000 1.0
O O17 1 0.500 0.000 0.000 1.0
O O18 1 0.000 0.500 0.000 1.0
O O19 1 0.500 0.500 0.000 1.0
O O20 1 0.001 0.001 0.500 1.0
O O21 1 0.498 0.002 0.500 1.0
O O22 1 0.002 0.498 0.500 1.0
O O23 1 0.497 0.497 0.500 1.0
O O24 1 0.002 0.245 0.748 1.0
O O25 1 0.499 0.248 0.748 1.0
O O26 1 1.000 0.755 0.750 1.0
O O27 1 0.499 0.752 0.750 1.0
O O28 1 0.002 0.245 0.252 1.0
O O29 1 0.499 0.248 0.252 1.0
O O30 1 1.000 0.755 0.250 1.0
O O31 1 0.499 0.752 0.250 1.0
O O32 1 0.245 0.002 0.748 1.0
O O33 1 0.755 1.000 0.750 1.0
O O34 1 0.248 0.499 0.748 1.0
O O35 1 0.752 0.499 0.750 1.0
O O36 1 0.245 0.002 0.252 1.0
O O37 1 0.755 1.000 0.250 1.0
O O38 1 0.248 0.499 0.252 1.0
O O39 1 0.752 0.499 0.250 1.0
[/CIF]
| false |
USnAu2 | 14.094442 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.001
_cell_length_b 5.001
_cell_length_c 5.001
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USnAu2
_chemical_formula_sum 'U1 Sn1 Au2'
_cell_volume 88.441
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.500 0.500 0.500 1.0
Sn Sn1 1 0.000 0.000 0.000 1.0
Au Au2 1 0.750 0.750 0.750 1.0
Au Au3 1 0.250 0.250 0.250 1.0
[/CIF]
| false |
NaFeN | 2.671127 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.333
_cell_length_b 4.363
_cell_length_c 3.517
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 119.772
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaFeN
_chemical_formula_sum 'Na1 Fe1 N1'
_cell_volume 57.716
_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 1.000 0.999 0.500 1.0
Fe Fe1 1 0.667 0.334 0.000 1.0
N N2 1 0.667 0.334 0.500 1.0
[/CIF]
| false |
FeCuSeS | 5.018704 | I2_12_12_1 | 24 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.348
_cell_length_b 5.374
_cell_length_c 6.520
_cell_angle_alpha 65.663
_cell_angle_beta 65.788
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCuSeS
_chemical_formula_sum 'Fe2 Cu2 Se2 S2'
_cell_volume 152.476
_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 0.238 0.738 0.524 1.0
Fe Fe1 1 0.512 0.512 0.976 1.0
Cu Cu2 1 0.738 0.238 0.524 1.0
Cu Cu3 1 0.012 0.012 0.976 1.0
Se Se4 1 0.135 0.125 0.250 1.0
Se Se5 1 0.615 0.625 0.250 1.0
S S6 1 0.375 0.870 0.750 1.0
S S7 1 0.875 0.380 0.750 1.0
[/CIF]
| false |
MgV4O8 | 3.813931 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.394
_cell_length_b 5.729
_cell_length_c 5.903
_cell_angle_alpha 61.133
_cell_angle_beta 101.981
_cell_angle_gamma 101.966
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV4O8
_chemical_formula_sum 'Mg1 V4 O8'
_cell_volume 155.027
_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 0.824 0.140 0.136 1.0
V V1 1 0.085 0.709 0.208 1.0
V V2 1 0.075 0.210 0.705 1.0
V V3 1 0.464 0.266 0.284 1.0
V V4 1 0.497 0.750 0.740 1.0
O O5 1 0.173 0.098 0.119 1.0
O O6 1 0.620 0.913 0.427 1.0
O O7 1 0.594 0.421 0.921 1.0
O O8 1 0.855 0.376 0.349 1.0
O O9 1 0.175 0.593 0.578 1.0
O O10 1 0.308 0.622 0.091 1.0
O O11 1 0.331 0.085 0.621 1.0
O O12 1 0.817 0.913 0.916 1.0
[/CIF]
| false |
Li2PtPb | 1.008197 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.557
_cell_length_b 9.796
_cell_length_c 9.796
_cell_angle_alpha 59.698
_cell_angle_beta 57.395
_cell_angle_gamma 57.395
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PtPb
_chemical_formula_sum 'Li2 Pt1 Pb1'
_cell_volume 685.441
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.771 0.000 0.000 1.0
Li Li1 1 0.229 0.000 0.000 1.0
Pt Pt2 1 0.000 0.000 0.000 1.0
Pb Pb3 1 0.500 0.000 0.000 1.0
[/CIF]
| false |
Zn2P3C(NO4)3 | 2.209211 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.842
_cell_length_b 5.318
_cell_length_c 16.933
_cell_angle_alpha 89.557
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2P3C(NO4)3
_chemical_formula_sum 'Zn4 P6 C2 N6 O24'
_cell_volume 706.188
_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 0.349 0.204 0.415 1.0
Zn Zn1 1 0.849 0.796 0.585 1.0
Zn Zn2 1 0.140 0.196 0.080 1.0
Zn Zn3 1 0.640 0.804 0.920 1.0
P P4 1 0.239 0.703 0.502 1.0
P P5 1 0.739 0.297 0.498 1.0
P P6 1 0.741 0.308 0.014 1.0
P P7 1 0.241 0.692 0.986 1.0
P P8 1 0.251 0.457 0.246 1.0
P P9 1 0.751 0.543 0.754 1.0
C C10 1 0.743 0.880 0.259 1.0
C C11 1 0.243 0.120 0.741 1.0
N N12 1 0.743 0.779 0.185 1.0
N N13 1 0.243 0.221 0.815 1.0
N N14 1 0.822 0.103 0.272 1.0
N N15 1 0.322 0.897 0.728 1.0
N N16 1 0.664 0.761 0.319 1.0
N N17 1 0.164 0.239 0.681 1.0
O O18 1 0.274 0.852 0.425 1.0
O O19 1 0.774 0.148 0.575 1.0
O O20 1 0.361 0.308 0.305 1.0
O O21 1 0.861 0.692 0.695 1.0
O O22 1 0.586 0.195 0.452 1.0
O O23 1 0.086 0.805 0.548 1.0
O O24 1 0.219 0.421 0.484 1.0
O O25 1 0.719 0.579 0.516 1.0
O O26 1 0.895 0.207 0.060 1.0
O O27 1 0.395 0.793 0.940 1.0
O O28 1 0.199 0.842 0.061 1.0
O O29 1 0.699 0.158 0.939 1.0
O O30 1 0.264 0.411 0.007 1.0
O O31 1 0.764 0.589 0.993 1.0
O O32 1 0.163 0.271 0.191 1.0
O O33 1 0.663 0.729 0.809 1.0
O O34 1 0.395 0.751 0.557 1.0
O O35 1 0.895 0.249 0.443 1.0
O O36 1 0.583 0.270 0.068 1.0
O O37 1 0.083 0.730 0.932 1.0
O O38 1 0.120 0.632 0.287 1.0
O O39 1 0.620 0.368 0.713 1.0
O O40 1 0.356 0.661 0.203 1.0
O O41 1 0.856 0.339 0.797 1.0
[/CIF]
| false |
PbF2 | 7.476617 | Aea2 | 41 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.252
_cell_length_b 4.252
_cell_length_c 6.024
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.176
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbF2
_chemical_formula_sum 'Pb2 F4'
_cell_volume 108.915
_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
Pb Pb0 1 0.977 0.023 0.500 1.0
Pb Pb1 1 0.477 0.523 0.000 1.0
F F2 1 0.974 0.541 0.235 1.0
F F3 1 0.459 0.026 0.765 1.0
F F4 1 0.474 0.041 0.265 1.0
F F5 1 0.959 0.526 0.735 1.0
[/CIF]
| false |
Nb2GaCo3 | 8.671855 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.842
_cell_length_b 4.842
_cell_length_c 8.154
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2GaCo3
_chemical_formula_sum 'Nb4 Ga2 Co6'
_cell_volume 165.572
_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 0.333 0.667 0.931 1.0
Nb Nb1 1 0.667 0.333 0.069 1.0
Nb Nb2 1 0.667 0.333 0.431 1.0
Nb Nb3 1 0.333 0.667 0.569 1.0
Ga Ga4 1 0.000 0.000 0.000 1.0
Ga Ga5 1 0.000 0.000 0.500 1.0
Co Co6 1 0.827 0.173 0.750 1.0
Co Co7 1 0.827 0.655 0.750 1.0
Co Co8 1 0.345 0.173 0.750 1.0
Co Co9 1 0.173 0.827 0.250 1.0
Co Co10 1 0.173 0.345 0.250 1.0
Co Co11 1 0.655 0.827 0.250 1.0
[/CIF]
| false |
CuSi2P3 | 3.222009 | P3m1 | 156 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.732
_cell_length_b 3.732
_cell_length_c 9.086
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSi2P3
_chemical_formula_sum 'Cu1 Si2 P3'
_cell_volume 109.588
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.333 0.667 0.737 1.0
Si Si1 1 0.667 0.333 0.083 1.0
Si Si2 1 0.000 0.000 0.433 1.0
P P3 1 0.333 0.667 0.992 1.0
P P4 1 0.667 0.333 0.335 1.0
P P5 1 0.000 0.000 0.670 1.0
[/CIF]
| false |
Cr12BP3 | 6.708018 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.462
_cell_length_b 6.687
_cell_length_c 6.749
_cell_angle_alpha 85.435
_cell_angle_beta 108.950
_cell_angle_gamma 108.900
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr12BP3
_chemical_formula_sum 'Cr12 B1 P3'
_cell_volume 180.135
_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 0.063 0.030 0.603 1.0
Cr Cr1 1 0.397 0.948 0.397 1.0
Cr Cr2 1 0.985 0.385 0.057 1.0
Cr Cr3 1 0.548 0.618 0.939 1.0
Cr Cr4 1 0.673 0.015 0.817 1.0
Cr Cr5 1 0.833 0.977 0.171 1.0
Cr Cr6 1 0.335 0.174 0.022 1.0
Cr Cr7 1 0.142 0.816 0.962 1.0
Cr Cr8 1 0.652 0.677 0.620 1.0
Cr Cr9 1 0.355 0.333 0.385 1.0
Cr Cr10 1 0.034 0.404 0.678 1.0
Cr Cr11 1 0.979 0.628 0.344 1.0
B B12 1 0.221 0.751 0.667 1.0
P P13 1 0.789 0.249 0.341 1.0
P P14 1 0.537 0.330 0.751 1.0
P P15 1 0.456 0.667 0.247 1.0
[/CIF]
| false |
ErAu2 | 15.340903 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.681
_cell_length_b 3.681
_cell_length_c 5.183
_cell_angle_alpha 110.799
_cell_angle_beta 110.799
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAu2
_chemical_formula_sum 'Er1 Au2'
_cell_volume 60.745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.000 0.000 0.000 1.0
Au Au1 1 0.665 0.665 0.330 1.0
Au Au2 1 0.335 0.335 0.670 1.0
[/CIF]
| false |
SiP2H18(C3Cl2)2 | 1.327396 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.604
_cell_length_b 6.921
_cell_length_c 13.840
_cell_angle_alpha 77.876
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiP2H18(C3Cl2)2
_chemical_formula_sum 'Si2 P4 H36 C12 Cl8'
_cell_volume 805.758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.500 0.000 0.500 1.0
Si Si1 1 0.000 0.000 0.000 1.0
P P2 1 0.705 0.824 0.601 1.0
P P3 1 0.205 0.176 0.899 1.0
P P4 1 0.295 0.176 0.399 1.0
P P5 1 0.795 0.824 0.101 1.0
H H6 1 0.951 0.900 0.668 1.0
H H7 1 0.451 0.100 0.832 1.0
H H8 1 0.049 0.100 0.332 1.0
H H9 1 0.549 0.900 0.168 1.0
H H10 1 0.801 0.062 0.691 1.0
H H11 1 0.301 0.938 0.809 1.0
H H12 1 0.199 0.938 0.309 1.0
H H13 1 0.699 0.062 0.191 1.0
H H14 1 0.882 0.096 0.570 1.0
H H15 1 0.382 0.904 0.930 1.0
H H16 1 0.118 0.904 0.430 1.0
H H17 1 0.618 0.096 0.070 1.0
H H18 1 0.853 0.735 0.470 1.0
H H19 1 0.353 0.265 0.030 1.0
H H20 1 0.147 0.265 0.530 1.0
H H21 1 0.647 0.735 0.970 1.0
H H22 1 0.739 0.532 0.533 1.0
H H23 1 0.239 0.468 0.967 1.0
H H24 1 0.261 0.468 0.467 1.0
H H25 1 0.761 0.532 0.033 1.0
H H26 1 0.915 0.599 0.589 1.0
H H27 1 0.415 0.401 0.911 1.0
H H28 1 0.085 0.401 0.411 1.0
H H29 1 0.585 0.599 0.089 1.0
H H30 1 0.570 0.554 0.704 1.0
H H31 1 0.070 0.446 0.796 1.0
H H32 1 0.430 0.446 0.296 1.0
H H33 1 0.930 0.554 0.204 1.0
H H34 1 0.579 0.766 0.759 1.0
H H35 1 0.079 0.234 0.741 1.0
H H36 1 0.421 0.234 0.241 1.0
H H37 1 0.921 0.766 0.259 1.0
H H38 1 0.747 0.611 0.762 1.0
H H39 1 0.247 0.389 0.738 1.0
H H40 1 0.253 0.389 0.238 1.0
H H41 1 0.753 0.611 0.262 1.0
C C42 1 0.850 0.988 0.636 1.0
C C43 1 0.350 0.012 0.864 1.0
C C44 1 0.150 0.012 0.364 1.0
C C45 1 0.650 0.988 0.136 1.0
C C46 1 0.814 0.655 0.543 1.0
C C47 1 0.314 0.345 0.957 1.0
C C48 1 0.186 0.345 0.457 1.0
C C49 1 0.686 0.655 0.043 1.0
C C50 1 0.644 0.672 0.719 1.0
C C51 1 0.144 0.328 0.781 1.0
C C52 1 0.356 0.328 0.281 1.0
C C53 1 0.856 0.672 0.219 1.0
Cl Cl54 1 0.685 0.172 0.405 1.0
Cl Cl55 1 0.185 0.828 0.095 1.0
Cl Cl56 1 0.315 0.828 0.595 1.0
Cl Cl57 1 0.815 0.172 0.905 1.0
Cl Cl58 1 0.502 0.221 0.597 1.0
Cl Cl59 1 0.002 0.779 0.903 1.0
Cl Cl60 1 0.498 0.779 0.403 1.0
Cl Cl61 1 0.998 0.221 0.097 1.0
[/CIF]
| true |
Tm4InRh | 9.870477 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.474
_cell_length_b 9.474
_cell_length_c 9.474
_cell_angle_alpha 59.999
_cell_angle_beta 59.999
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4InRh
_chemical_formula_sum 'Tm16 In4 Rh4'
_cell_volume 601.238
_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
Tm Tm0 1 0.061 0.061 0.439 1.0
Tm Tm1 1 0.439 0.061 0.439 1.0
Tm Tm2 1 0.061 0.439 0.061 1.0
Tm Tm3 1 0.048 0.651 0.651 1.0
Tm Tm4 1 0.439 0.439 0.061 1.0
Tm Tm5 1 0.651 0.048 0.651 1.0
Tm Tm6 1 0.189 0.811 0.189 1.0
Tm Tm7 1 0.189 0.189 0.811 1.0
Tm Tm8 1 0.811 0.811 0.189 1.0
Tm Tm9 1 0.439 0.061 0.061 1.0
Tm Tm10 1 0.811 0.189 0.189 1.0
Tm Tm11 1 0.061 0.439 0.439 1.0
Tm Tm12 1 0.811 0.189 0.811 1.0
Tm Tm13 1 0.189 0.811 0.811 1.0
Tm Tm14 1 0.651 0.651 0.048 1.0
Tm Tm15 1 0.651 0.651 0.651 1.0
In In16 1 0.417 0.417 0.417 1.0
In In17 1 0.750 0.417 0.417 1.0
In In18 1 0.417 0.750 0.417 1.0
In In19 1 0.417 0.417 0.750 1.0
Rh Rh20 1 0.858 0.858 0.427 1.0
Rh Rh21 1 0.858 0.858 0.858 1.0
Rh Rh22 1 0.427 0.858 0.858 1.0
Rh Rh23 1 0.858 0.427 0.858 1.0
[/CIF]
| false |
Y(BO2)3 | 3.760482 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.273
_cell_length_b 6.273
_cell_length_c 6.141
_cell_angle_alpha 63.062
_cell_angle_beta 63.062
_cell_angle_gamma 79.772
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(BO2)3
_chemical_formula_sum 'Y2 B6 O12'
_cell_volume 191.940
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.708 0.292 0.250 1.0
Y Y1 1 0.292 0.708 0.750 1.0
B B2 1 0.277 0.723 0.250 1.0
B B3 1 0.165 0.291 0.406 1.0
B B4 1 0.291 0.165 0.906 1.0
B B5 1 0.709 0.835 0.094 1.0
B B6 1 0.835 0.709 0.594 1.0
B B7 1 0.723 0.277 0.750 1.0
O O8 1 0.082 0.717 0.498 1.0
O O9 1 0.489 0.717 0.298 1.0
O O10 1 0.300 0.112 0.487 1.0
O O11 1 0.112 0.300 0.987 1.0
O O12 1 0.283 0.511 0.202 1.0
O O13 1 0.283 0.918 0.002 1.0
O O14 1 0.717 0.082 0.998 1.0
O O15 1 0.717 0.489 0.798 1.0
O O16 1 0.888 0.700 0.013 1.0
O O17 1 0.700 0.888 0.513 1.0
O O18 1 0.511 0.283 0.702 1.0
O O19 1 0.918 0.283 0.502 1.0
[/CIF]
| false |
Ce2Cu(NO)2 | 7.210076 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.637
_cell_length_b 6.637
_cell_length_c 6.637
_cell_angle_alpha 145.573
_cell_angle_beta 145.573
_cell_angle_gamma 49.481
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Cu(NO)2
_chemical_formula_sum 'Ce2 Cu1 N2 O2'
_cell_volume 92.996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.651 0.651 0.000 1.0
Ce Ce1 1 0.349 0.349 0.000 1.0
Cu Cu2 1 0.000 0.000 0.000 1.0
N N3 1 0.250 0.750 0.500 1.0
N N4 1 0.750 0.250 0.500 1.0
O O5 1 0.000 0.500 0.500 1.0
O O6 1 0.500 0.000 0.500 1.0
[/CIF]
| false |
SrNi2Ge | 6.052842 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.088
_cell_length_b 4.088
_cell_length_c 10.527
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNi2Ge
_chemical_formula_sum 'Sr2 Ni4 Ge2'
_cell_volume 152.339
_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 0.667 0.333 0.750 1.0
Sr Sr1 1 0.333 0.667 0.250 1.0
Ni Ni2 1 0.667 0.333 0.033 1.0
Ni Ni3 1 0.333 0.667 0.533 1.0
Ni Ni4 1 0.333 0.667 0.967 1.0
Ni Ni5 1 0.667 0.333 0.467 1.0
Ge Ge6 1 0.000 0.000 0.500 1.0
Ge Ge7 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
Ga9Ir2 | 9.308118 | Pc | 7 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.410
_cell_length_b 6.430
_cell_length_c 8.775
_cell_angle_alpha 86.646
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga9Ir2
_chemical_formula_sum 'Ga18 Ir4'
_cell_volume 361.054
_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 0.731 0.046 0.454 1.0
Ga Ga1 1 0.269 0.046 0.954 1.0
Ga Ga2 1 0.663 0.226 0.964 1.0
Ga Ga3 1 0.337 0.226 0.464 1.0
Ga Ga4 1 0.752 0.598 0.780 1.0
Ga Ga5 1 0.248 0.598 0.280 1.0
Ga Ga6 1 0.746 0.394 0.233 1.0
Ga Ga7 1 0.254 0.394 0.733 1.0
Ga Ga8 1 0.560 0.615 0.501 1.0
Ga Ga9 1 0.440 0.615 0.001 1.0
Ga Ga10 1 0.944 0.398 0.513 1.0
Ga Ga11 1 0.056 0.398 0.013 1.0
Ga Ga12 1 0.471 0.886 0.711 1.0
Ga Ga13 1 0.529 0.886 0.211 1.0
Ga Ga14 1 0.057 0.084 0.273 1.0
Ga Ga15 1 0.943 0.084 0.773 1.0
Ga Ga16 1 0.132 0.799 0.547 1.0
Ga Ga17 1 0.868 0.799 0.047 1.0
Ir Ir18 1 0.618 0.255 0.670 1.0
Ir Ir19 1 0.382 0.255 0.170 1.0
Ir Ir20 1 0.879 0.735 0.334 1.0
Ir Ir21 1 0.121 0.735 0.834 1.0
[/CIF]
| false |
LiP | 2.026625 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.930
_cell_length_b 5.582
_cell_length_c 9.066
_cell_angle_alpha 95.023
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiP
_chemical_formula_sum 'Li8 P8'
_cell_volume 248.527
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.387 0.113 0.329 1.0
Li Li1 1 0.887 0.387 0.171 1.0
Li Li2 1 0.613 0.887 0.671 1.0
Li Li3 1 0.113 0.613 0.829 1.0
Li Li4 1 0.660 0.802 0.031 1.0
Li Li5 1 0.160 0.698 0.469 1.0
Li Li6 1 0.340 0.198 0.969 1.0
Li Li7 1 0.840 0.302 0.531 1.0
P P8 1 0.895 0.976 0.292 1.0
P P9 1 0.395 0.524 0.208 1.0
P P10 1 0.105 0.024 0.708 1.0
P P11 1 0.605 0.476 0.792 1.0
P P12 1 0.158 0.807 0.113 1.0
P P13 1 0.658 0.693 0.387 1.0
P P14 1 0.842 0.193 0.887 1.0
P P15 1 0.342 0.307 0.613 1.0
[/CIF]
| false |
HoTiFe11N | 7.957756 | Imm2 | 44 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.793
_cell_length_b 6.509
_cell_length_c 6.509
_cell_angle_alpha 97.463
_cell_angle_beta 111.604
_cell_angle_gamma 68.396
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTiFe11N
_chemical_formula_sum 'Ho1 Ti1 Fe11 N1'
_cell_volume 175.512
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.006 0.994 0.006 1.0
Ti Ti1 1 0.635 0.365 0.635 1.0
Fe Fe2 1 0.500 0.998 0.499 1.0
Fe Fe3 1 0.001 0.998 0.499 1.0
Fe Fe4 1 0.500 0.501 0.002 1.0
Fe Fe5 1 0.001 0.501 0.002 1.0
Fe Fe6 1 0.726 0.774 0.226 1.0
Fe Fe7 1 0.277 0.223 0.777 1.0
Fe Fe8 1 0.498 0.780 0.775 1.0
Fe Fe9 1 0.498 0.225 0.220 1.0
Fe Fe10 1 0.357 0.643 0.357 1.0
Fe Fe11 1 1.000 0.359 0.359 1.0
Fe Fe12 1 1.000 0.641 0.641 1.0
N N13 1 0.501 0.999 0.001 1.0
[/CIF]
| false |
Ti6Al16Pd7 | 5.339317 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.635
_cell_length_b 8.635
_cell_length_c 8.635
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti6Al16Pd7
_chemical_formula_sum 'Ti6 Al16 Pd7'
_cell_volume 455.259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.672 0.672 0.328 1.0
Ti Ti1 1 0.328 0.672 0.328 1.0
Ti Ti2 1 0.672 0.328 0.328 1.0
Ti Ti3 1 0.328 0.328 0.672 1.0
Ti Ti4 1 0.672 0.328 0.672 1.0
Ti Ti5 1 0.328 0.672 0.672 1.0
Al Al6 1 0.880 0.880 0.361 1.0
Al Al7 1 0.880 0.361 0.880 1.0
Al Al8 1 0.361 0.880 0.880 1.0
Al Al9 1 0.880 0.880 0.880 1.0
Al Al10 1 0.120 0.120 0.639 1.0
Al Al11 1 0.120 0.639 0.120 1.0
Al Al12 1 0.639 0.120 0.120 1.0
Al Al13 1 0.120 0.120 0.120 1.0
Al Al14 1 0.660 0.660 0.021 1.0
Al Al15 1 0.660 0.021 0.660 1.0
Al Al16 1 0.021 0.660 0.660 1.0
Al Al17 1 0.660 0.660 0.660 1.0
Al Al18 1 0.340 0.340 0.979 1.0
Al Al19 1 0.340 0.979 0.340 1.0
Al Al20 1 0.979 0.340 0.340 1.0
Al Al21 1 0.340 0.340 0.340 1.0
Pd Pd22 1 0.000 0.000 0.000 1.0
Pd Pd23 1 0.000 0.000 0.500 1.0
Pd Pd24 1 0.500 0.000 0.500 1.0
Pd Pd25 1 0.000 0.500 0.500 1.0
Pd Pd26 1 0.500 0.500 0.000 1.0
Pd Pd27 1 0.000 0.500 0.000 1.0
Pd Pd28 1 0.500 0.000 0.000 1.0
[/CIF]
| false |
H2 | 0.071361 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.936
_cell_length_b 9.002
_cell_length_c 10.744
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 102.093
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H32
_cell_volume 750.536
_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
H H0 1 0.984 0.186 0.253 1.0
H H1 1 0.016 0.814 0.753 1.0
H H2 1 0.482 0.155 0.746 1.0
H H3 1 0.518 0.845 0.246 1.0
H H4 1 0.005 0.174 0.187 1.0
H H5 1 0.995 0.826 0.687 1.0
H H6 1 0.458 0.123 0.683 1.0
H H7 1 0.542 0.877 0.183 1.0
H H8 1 0.449 0.105 0.008 1.0
H H9 1 0.551 0.895 0.508 1.0
H H10 1 0.038 0.122 0.528 1.0
H H11 1 0.962 0.878 0.028 1.0
H H12 1 0.501 0.171 0.042 1.0
H H13 1 0.499 0.829 0.542 1.0
H H14 1 0.963 0.152 0.550 1.0
H H15 1 0.037 0.848 0.050 1.0
H H16 1 0.134 0.159 0.860 1.0
H H17 1 0.866 0.841 0.360 1.0
H H18 1 0.330 0.154 0.333 1.0
H H19 1 0.670 0.846 0.833 1.0
H H20 1 0.090 0.224 0.851 1.0
H H21 1 0.910 0.776 0.351 1.0
H H22 1 0.416 0.177 0.363 1.0
H H23 1 0.584 0.823 0.863 1.0
H H24 1 0.311 0.599 0.055 1.0
H H25 1 0.689 0.401 0.555 1.0
H H26 1 0.161 0.570 0.551 1.0
H H27 1 0.839 0.430 0.051 1.0
H H28 1 0.322 0.582 0.988 1.0
H H29 1 0.678 0.418 0.488 1.0
H H30 1 0.147 0.597 0.487 1.0
H H31 1 0.853 0.403 0.987 1.0
[/CIF]
| false |
WN2 | 9.747459 | P4_2/n | 86 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.744
_cell_length_b 9.744
_cell_length_c 3.041
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WN2
_chemical_formula_sum 'W8 N16'
_cell_volume 288.724
_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
W W0 1 0.497 0.750 0.170 1.0
W W1 1 0.250 0.003 0.670 1.0
W W2 1 0.750 0.997 0.670 1.0
W W3 1 0.503 0.250 0.170 1.0
W W4 1 0.003 0.750 0.330 1.0
W W5 1 0.250 0.497 0.830 1.0
W W6 1 0.750 0.503 0.830 1.0
W W7 1 0.997 0.250 0.330 1.0
N N8 1 0.352 0.898 0.288 1.0
N N9 1 0.602 0.852 0.788 1.0
N N10 1 0.398 0.148 0.788 1.0
N N11 1 0.648 0.102 0.288 1.0
N N12 1 0.849 0.901 0.251 1.0
N N13 1 0.349 0.401 0.249 1.0
N N14 1 0.099 0.849 0.749 1.0
N N15 1 0.599 0.349 0.751 1.0
N N16 1 0.401 0.651 0.751 1.0
N N17 1 0.901 0.151 0.749 1.0
N N18 1 0.151 0.099 0.251 1.0
N N19 1 0.651 0.599 0.249 1.0
N N20 1 0.852 0.398 0.212 1.0
N N21 1 0.102 0.352 0.712 1.0
N N22 1 0.898 0.648 0.712 1.0
N N23 1 0.148 0.602 0.212 1.0
[/CIF]
| false |
Rb2CoO3 | 4.450711 | Cmc2_1 | 36 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.376
_cell_length_b 6.376
_cell_length_c 5.402
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 109.239
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CoO3
_chemical_formula_sum 'Rb4 Co2 O6'
_cell_volume 207.342
_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 0.816 0.495 0.250 1.0
Rb Rb1 1 0.505 0.184 0.750 1.0
Rb Rb2 1 0.495 0.816 0.250 1.0
Rb Rb3 1 0.184 0.505 0.750 1.0
Co Co4 1 0.927 0.927 0.763 1.0
Co Co5 1 0.073 0.073 0.263 1.0
O O6 1 0.890 0.124 0.009 1.0
O O7 1 0.876 0.110 0.509 1.0
O O8 1 0.683 0.683 0.779 1.0
O O9 1 0.317 0.317 0.279 1.0
O O10 1 0.124 0.890 0.009 1.0
O O11 1 0.110 0.876 0.509 1.0
[/CIF]
| false |
Pr2Al3Ge4 | 5.922408 | Cmce | 64 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.130
_cell_length_b 8.130
_cell_length_c 8.045
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 136.449
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Al3Ge4
_chemical_formula_sum 'Pr4 Al6 Ge8'
_cell_volume 366.359
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.115 0.885 0.419 1.0
Pr Pr1 1 0.885 0.115 0.581 1.0
Pr Pr2 1 0.385 0.615 0.919 1.0
Pr Pr3 1 0.615 0.385 0.081 1.0
Al Al4 1 0.000 0.000 0.000 1.0
Al Al5 1 0.500 0.500 0.500 1.0
Al Al6 1 0.034 0.466 0.250 1.0
Al Al7 1 0.466 0.034 0.750 1.0
Al Al8 1 0.966 0.534 0.750 1.0
Al Al9 1 0.534 0.966 0.250 1.0
Ge Ge10 1 0.202 0.298 0.250 1.0
Ge Ge11 1 0.298 0.202 0.750 1.0
Ge Ge12 1 0.798 0.702 0.750 1.0
Ge Ge13 1 0.702 0.798 0.250 1.0
Ge Ge14 1 0.187 0.813 0.054 1.0
Ge Ge15 1 0.813 0.187 0.946 1.0
Ge Ge16 1 0.313 0.687 0.554 1.0
Ge Ge17 1 0.687 0.313 0.446 1.0
[/CIF]
| false |