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 |
|---|---|---|---|---|---|
Np(SiRh)2 | 9.927839 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.041
_cell_length_b 4.041
_cell_length_c 5.855
_cell_angle_alpha 110.187
_cell_angle_beta 110.187
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(SiRh)2
_chemical_formula_sum 'Np1 Si2 Rh2'
_cell_volume 83.460
_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
Np Np0 1 0.000 0.000 0.000 1.0
Si Si1 1 0.624 0.624 0.248 1.0
Si Si2 1 0.376 0.376 0.752 1.0
Rh Rh3 1 0.250 0.750 0.500 1.0
Rh Rh4 1 0.750 0.250 0.500 1.0
[/CIF]
| false |
CdTe | 6.147823 | P3_121 | 152 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.625
_cell_length_b 4.625
_cell_length_c 10.500
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdTe
_chemical_formula_sum 'Cd3 Te3'
_cell_volume 194.482
_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
Cd Cd0 1 0.000 0.494 0.667 1.0
Cd Cd1 1 0.494 0.000 0.333 1.0
Cd Cd2 1 0.506 0.506 0.000 1.0
Te Te3 1 0.000 0.497 0.167 1.0
Te Te4 1 0.497 0.000 0.833 1.0
Te Te5 1 0.503 0.503 0.500 1.0
[/CIF]
| false |
LaZn(FeO3)2 | 5.994086 | Pmn2_1 | 31 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.347
_cell_length_b 5.512
_cell_length_c 7.746
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZn(FeO3)2
_chemical_formula_sum 'La2 Zn2 Fe4 O12'
_cell_volume 228.273
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.009 0.721 0.000 1.0
La La1 1 0.509 0.279 0.500 1.0
Zn Zn2 1 0.481 0.229 0.000 1.0
Zn Zn3 1 0.981 0.771 0.500 1.0
Fe Fe4 1 1.000 0.246 0.250 1.0
Fe Fe5 1 0.500 0.754 0.750 1.0
Fe Fe6 1 1.000 0.246 0.750 1.0
Fe Fe7 1 0.500 0.754 0.250 1.0
O O8 1 0.365 0.731 0.500 1.0
O O9 1 0.804 0.549 0.692 1.0
O O10 1 0.804 0.549 0.308 1.0
O O11 1 0.304 0.451 0.808 1.0
O O12 1 0.304 0.451 0.192 1.0
O O13 1 0.865 0.269 0.000 1.0
O O14 1 0.076 0.219 0.500 1.0
O O15 1 0.731 0.018 0.303 1.0
O O16 1 0.731 0.018 0.697 1.0
O O17 1 0.231 0.982 0.197 1.0
O O18 1 0.231 0.982 0.803 1.0
O O19 1 0.576 0.781 0.000 1.0
[/CIF]
| false |
Al2(MoO4)3 | 3.304052 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.205
_cell_length_b 15.694
_cell_length_c 15.728
_cell_angle_alpha 70.819
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2(MoO4)3
_chemical_formula_sum 'Al16 Mo24 O96'
_cell_volume 2146.106
_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
Al Al0 1 0.528 0.066 0.815 1.0
Al Al1 1 0.038 0.822 0.054 1.0
Al Al2 1 0.972 0.566 0.815 1.0
Al Al3 1 0.534 0.564 0.318 1.0
Al Al4 1 0.477 0.813 0.577 1.0
Al Al5 1 0.023 0.313 0.577 1.0
Al Al6 1 0.034 0.936 0.682 1.0
Al Al7 1 0.977 0.687 0.423 1.0
Al Al8 1 0.538 0.678 0.946 1.0
Al Al9 1 0.466 0.436 0.682 1.0
Al Al10 1 0.962 0.178 0.946 1.0
Al Al11 1 0.523 0.187 0.423 1.0
Al Al12 1 0.472 0.934 0.185 1.0
Al Al13 1 0.462 0.322 0.054 1.0
Al Al14 1 0.966 0.064 0.318 1.0
Al Al15 1 0.028 0.434 0.185 1.0
Mo Mo16 1 0.377 0.866 0.780 1.0
Mo Mo17 1 0.114 0.734 0.618 1.0
Mo Mo18 1 0.388 0.386 0.256 1.0
Mo Mo19 1 0.253 0.015 0.983 1.0
Mo Mo20 1 0.248 0.509 0.487 1.0
Mo Mo21 1 0.252 0.009 0.487 1.0
Mo Mo22 1 0.378 0.727 0.132 1.0
Mo Mo23 1 0.888 0.114 0.744 1.0
Mo Mo24 1 0.612 0.614 0.744 1.0
Mo Mo25 1 0.614 0.766 0.382 1.0
Mo Mo26 1 0.622 0.273 0.868 1.0
Mo Mo27 1 0.122 0.227 0.132 1.0
Mo Mo28 1 0.877 0.634 0.220 1.0
Mo Mo29 1 0.747 0.985 0.017 1.0
Mo Mo30 1 0.753 0.485 0.017 1.0
Mo Mo31 1 0.123 0.366 0.780 1.0
Mo Mo32 1 0.752 0.491 0.513 1.0
Mo Mo33 1 0.112 0.886 0.256 1.0
Mo Mo34 1 0.748 0.991 0.513 1.0
Mo Mo35 1 0.623 0.134 0.220 1.0
Mo Mo36 1 0.386 0.234 0.618 1.0
Mo Mo37 1 0.886 0.266 0.382 1.0
Mo Mo38 1 0.247 0.515 0.983 1.0
Mo Mo39 1 0.878 0.773 0.868 1.0
O O40 1 0.186 0.889 0.767 1.0
O O41 1 0.205 0.426 0.250 1.0
O O42 1 0.179 0.908 0.985 1.0
O O43 1 0.359 0.910 0.501 1.0
O O44 1 0.627 0.001 0.924 1.0
O O45 1 0.362 0.108 0.452 1.0
O O46 1 0.638 0.892 0.548 1.0
O O47 1 0.095 0.264 0.873 1.0
O O48 1 0.192 0.737 0.096 1.0
O O49 1 0.069 0.869 0.152 1.0
O O50 1 0.569 0.865 0.291 1.0
O O51 1 0.905 0.220 0.654 1.0
O O52 1 0.611 0.409 0.011 1.0
O O53 1 0.488 0.535 0.725 1.0
O O54 1 0.975 0.542 0.203 1.0
O O55 1 0.012 0.035 0.725 1.0
O O56 1 0.431 0.369 0.152 1.0
O O57 1 0.807 0.761 0.396 1.0
O O58 1 0.477 0.229 0.519 1.0
O O59 1 0.405 0.280 0.346 1.0
O O60 1 0.173 0.000 0.594 1.0
O O61 1 0.673 0.500 0.406 1.0
O O62 1 0.614 0.483 0.596 1.0
O O63 1 0.498 0.720 0.044 1.0
O O64 1 0.931 0.131 0.848 1.0
O O65 1 0.396 0.629 0.230 1.0
O O66 1 0.686 0.611 0.233 1.0
O O67 1 0.405 0.764 0.873 1.0
O O68 1 0.977 0.271 0.481 1.0
O O69 1 0.056 0.833 0.641 1.0
O O70 1 0.062 0.351 0.678 1.0
O O71 1 0.705 0.074 0.750 1.0
O O72 1 0.423 0.824 0.162 1.0
O O73 1 0.604 0.371 0.770 1.0
O O74 1 0.295 0.926 0.250 1.0
O O75 1 0.023 0.729 0.519 1.0
O O76 1 0.905 0.736 0.127 1.0
O O77 1 0.327 0.500 0.594 1.0
O O78 1 0.104 0.129 0.230 1.0
O O79 1 0.025 0.458 0.797 1.0
O O80 1 0.647 0.938 0.119 1.0
O O81 1 0.821 0.092 0.015 1.0
O O82 1 0.095 0.780 0.346 1.0
O O83 1 0.577 0.176 0.838 1.0
O O84 1 0.923 0.676 0.838 1.0
O O85 1 0.988 0.965 0.275 1.0
O O86 1 0.886 0.983 0.596 1.0
O O87 1 0.386 0.517 0.404 1.0
O O88 1 0.193 0.239 0.604 1.0
O O89 1 0.853 0.438 0.119 1.0
O O90 1 0.595 0.720 0.654 1.0
O O91 1 0.475 0.958 0.797 1.0
O O92 1 0.077 0.324 0.162 1.0
O O93 1 0.314 0.389 0.767 1.0
O O94 1 0.141 0.410 0.501 1.0
O O95 1 0.938 0.649 0.322 1.0
O O96 1 0.525 0.042 0.203 1.0
O O97 1 0.862 0.392 0.548 1.0
O O98 1 0.444 0.333 0.641 1.0
O O99 1 0.127 0.499 0.076 1.0
O O100 1 0.896 0.871 0.770 1.0
O O101 1 0.562 0.149 0.322 1.0
O O102 1 0.814 0.111 0.233 1.0
O O103 1 0.138 0.608 0.452 1.0
O O104 1 0.692 0.763 0.904 1.0
O O105 1 0.556 0.667 0.359 1.0
O O106 1 0.111 0.091 0.989 1.0
O O107 1 0.679 0.592 0.015 1.0
O O108 1 0.889 0.909 0.011 1.0
O O109 1 0.373 0.999 0.076 1.0
O O110 1 0.114 0.017 0.404 1.0
O O111 1 0.827 1.000 0.406 1.0
O O112 1 0.002 0.220 0.044 1.0
O O113 1 0.795 0.574 0.750 1.0
O O114 1 0.353 0.062 0.881 1.0
O O115 1 0.873 0.501 0.924 1.0
O O116 1 0.595 0.236 0.127 1.0
O O117 1 0.693 0.261 0.396 1.0
O O118 1 0.069 0.635 0.709 1.0
O O119 1 0.389 0.591 0.989 1.0
O O120 1 0.641 0.090 0.499 1.0
O O121 1 0.308 0.237 0.096 1.0
O O122 1 0.147 0.562 0.881 1.0
O O123 1 0.307 0.739 0.604 1.0
O O124 1 0.998 0.780 0.956 1.0
O O125 1 0.431 0.135 0.709 1.0
O O126 1 0.438 0.851 0.678 1.0
O O127 1 0.502 0.280 0.956 1.0
O O128 1 0.931 0.365 0.291 1.0
O O129 1 0.944 0.167 0.359 1.0
O O130 1 0.569 0.631 0.848 1.0
O O131 1 0.321 0.408 0.985 1.0
O O132 1 0.523 0.771 0.481 1.0
O O133 1 0.512 0.465 0.275 1.0
O O134 1 0.808 0.263 0.904 1.0
O O135 1 0.859 0.590 0.499 1.0
[/CIF]
| true |
Cr2NiN2 | 6.723696 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.454
_cell_length_b 2.703
_cell_length_c 12.777
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2NiN2
_chemical_formula_sum 'Cr8 Ni4 N8'
_cell_volume 188.386
_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 0.610 0.250 0.924 1.0
Cr Cr1 1 0.110 0.250 0.576 1.0
Cr Cr2 1 0.390 0.750 0.076 1.0
Cr Cr3 1 0.890 0.750 0.424 1.0
Cr Cr4 1 0.160 0.250 0.931 1.0
Cr Cr5 1 0.660 0.250 0.569 1.0
Cr Cr6 1 0.840 0.750 0.069 1.0
Cr Cr7 1 0.340 0.750 0.431 1.0
Ni Ni8 1 0.614 0.250 0.268 1.0
Ni Ni9 1 0.114 0.250 0.232 1.0
Ni Ni10 1 0.386 0.750 0.732 1.0
Ni Ni11 1 0.886 0.750 0.768 1.0
N N12 1 0.622 0.250 0.417 1.0
N N13 1 0.122 0.250 0.083 1.0
N N14 1 0.378 0.750 0.583 1.0
N N15 1 0.878 0.750 0.917 1.0
N N16 1 0.627 0.250 0.126 1.0
N N17 1 0.127 0.250 0.374 1.0
N N18 1 0.373 0.750 0.874 1.0
N N19 1 0.873 0.750 0.626 1.0
[/CIF]
| false |
Na26In4O19 | 3.005815 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.487
_cell_length_b 12.487
_cell_length_c 12.482
_cell_angle_alpha 70.429
_cell_angle_beta 70.429
_cell_angle_gamma 108.973
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na26In4O19
_chemical_formula_sum 'Na52 In8 O38'
_cell_volume 1503.742
_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 0.814 0.443 0.142 1.0
Na Na1 1 0.559 0.318 0.351 1.0
Na Na2 1 0.853 0.410 0.826 1.0
Na Na3 1 0.679 0.358 0.589 1.0
Na Na4 1 0.265 0.446 0.408 1.0
Na Na5 1 0.131 0.383 0.243 1.0
Na Na6 1 0.590 0.146 0.542 1.0
Na Na7 1 0.644 0.457 0.914 1.0
Na Na8 1 0.362 0.317 0.554 1.0
Na Na9 1 0.104 0.178 0.482 1.0
Na Na10 1 0.915 0.349 0.461 1.0
Na Na11 1 0.050 0.397 0.631 1.0
Na Na12 1 0.446 0.265 0.908 1.0
Na Na13 1 0.184 0.319 0.771 1.0
Na Na14 1 0.829 0.241 0.315 1.0
Na Na15 1 0.620 0.245 0.125 1.0
Na Na16 1 0.383 0.131 0.743 1.0
Na Na17 1 0.317 0.362 0.054 1.0
Na Na18 1 0.153 0.053 0.699 1.0
Na Na19 1 0.178 0.104 0.982 1.0
Na Na20 1 0.397 0.050 0.131 1.0
Na Na21 1 0.349 0.915 0.961 1.0
Na Na22 1 0.241 0.829 0.815 1.0
Na Na23 1 0.319 0.184 0.271 1.0
Na Na24 1 0.955 0.099 0.836 1.0
Na Na25 1 0.944 0.860 0.684 1.0
Na Na26 1 0.053 0.153 0.199 1.0
Na Na27 1 0.584 0.942 0.744 1.0
Na Na28 1 0.761 0.087 0.062 1.0
Na Na29 1 0.754 0.886 0.865 1.0
Na Na30 1 0.099 0.955 0.336 1.0
Na Na31 1 0.860 0.944 0.184 1.0
Na Na32 1 0.814 0.650 0.944 1.0
Na Na33 1 0.626 0.039 0.318 1.0
Na Na34 1 0.543 0.687 0.870 1.0
Na Na35 1 0.559 0.870 0.089 1.0
Na Na36 1 0.942 0.584 0.244 1.0
Na Na37 1 0.087 0.761 0.562 1.0
Na Na38 1 0.685 0.741 0.168 1.0
Na Na39 1 0.886 0.754 0.365 1.0
Na Na40 1 0.650 0.814 0.444 1.0
Na Na41 1 0.358 0.679 0.089 1.0
Na Na42 1 0.410 0.853 0.326 1.0
Na Na43 1 0.039 0.626 0.818 1.0
Na Na44 1 0.687 0.543 0.370 1.0
Na Na45 1 0.870 0.559 0.589 1.0
Na Na46 1 0.741 0.685 0.668 1.0
Na Na47 1 0.146 0.590 0.042 1.0
Na Na48 1 0.457 0.644 0.414 1.0
Na Na49 1 0.443 0.814 0.642 1.0
Na Na50 1 0.245 0.620 0.625 1.0
Na Na51 1 0.318 0.559 0.851 1.0
In In52 1 0.503 0.503 0.179 1.0
In In53 1 0.503 0.503 0.679 1.0
In In54 1 0.818 0.999 0.499 1.0
In In55 1 0.999 0.316 1.000 1.0
In In56 1 0.686 0.180 0.818 1.0
In In57 1 0.316 0.999 0.500 1.0
In In58 1 0.999 0.818 0.999 1.0
In In59 1 0.180 0.686 0.318 1.0
O O60 1 0.634 0.438 0.115 1.0
O O61 1 0.749 0.373 0.377 1.0
O O62 1 0.503 0.503 0.350 1.0
O O63 1 0.309 0.375 0.245 1.0
O O64 1 0.503 0.503 0.850 1.0
O O65 1 0.391 0.135 0.555 1.0
O O66 1 0.375 0.309 0.745 1.0
O O67 1 0.612 0.247 0.945 1.0
O O68 1 0.554 0.114 0.754 1.0
O O69 1 0.143 0.256 0.624 1.0
O O70 1 0.956 0.194 0.408 1.0
O O71 1 0.058 0.443 0.806 1.0
O O72 1 0.847 0.358 0.652 1.0
O O73 1 0.135 0.391 0.055 1.0
O O74 1 0.256 0.143 0.124 1.0
O O75 1 0.443 0.058 0.306 1.0
O O76 1 0.194 0.956 0.908 1.0
O O77 1 0.646 0.999 0.502 1.0
O O78 1 0.001 0.147 0.997 1.0
O O79 1 0.935 0.884 0.866 1.0
O O80 1 0.750 0.864 0.692 1.0
O O81 1 0.804 0.250 0.134 1.0
O O82 1 0.739 0.048 0.902 1.0
O O83 1 0.999 0.646 0.002 1.0
O O84 1 0.147 0.001 0.497 1.0
O O85 1 0.884 0.935 0.366 1.0
O O86 1 0.250 0.804 0.634 1.0
O O87 1 0.864 0.750 0.192 1.0
O O88 1 0.048 0.739 0.402 1.0
O O89 1 0.373 0.749 0.877 1.0
O O90 1 0.625 0.873 0.254 1.0
O O91 1 0.568 0.697 0.048 1.0
O O92 1 0.358 0.847 0.152 1.0
O O93 1 0.873 0.625 0.754 1.0
O O94 1 0.697 0.568 0.548 1.0
O O95 1 0.438 0.634 0.615 1.0
O O96 1 0.247 0.612 0.445 1.0
O O97 1 0.114 0.554 0.254 1.0
[/CIF]
| true |
LiMnPO4 | 3.14775 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.996
_cell_length_b 8.505
_cell_length_c 7.950
_cell_angle_alpha 101.521
_cell_angle_beta 90.007
_cell_angle_gamma 89.997
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnPO4
_chemical_formula_sum 'Li4 Mn4 P4 O16'
_cell_volume 330.974
_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 0.031 0.543 0.137 1.0
Li Li1 1 0.531 0.457 0.863 1.0
Li Li2 1 0.963 0.957 0.657 1.0
Li Li3 1 0.463 0.043 0.343 1.0
Mn Mn4 1 0.981 0.178 0.031 1.0
Mn Mn5 1 0.481 0.822 0.969 1.0
Mn Mn6 1 0.398 0.725 0.488 1.0
Mn Mn7 1 0.899 0.275 0.512 1.0
P P8 1 0.542 0.380 0.229 1.0
P P9 1 0.042 0.621 0.771 1.0
P P10 1 0.993 0.902 0.260 1.0
P P11 1 0.493 0.098 0.740 1.0
O O12 1 0.150 0.964 0.115 1.0
O O13 1 0.650 0.036 0.886 1.0
O O14 1 0.096 0.475 0.626 1.0
O O15 1 0.596 0.526 0.374 1.0
O O16 1 0.210 0.604 0.932 1.0
O O17 1 0.710 0.396 0.068 1.0
O O18 1 0.696 0.873 0.210 1.0
O O19 1 0.196 0.127 0.790 1.0
O O20 1 0.535 0.966 0.574 1.0
O O21 1 0.035 0.034 0.426 1.0
O O22 1 0.741 0.645 0.815 1.0
O O23 1 0.241 0.355 0.185 1.0
O O24 1 0.156 0.773 0.711 1.0
O O25 1 0.656 0.227 0.290 1.0
O O26 1 0.620 0.254 0.705 1.0
O O27 1 0.120 0.746 0.295 1.0
[/CIF]
| false |
SiBAu | 8.744384 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.986
_cell_length_b 3.986
_cell_length_c 3.986
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiBAu
_chemical_formula_sum 'Si1 B1 Au1'
_cell_volume 44.790
_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
Si Si0 1 0.750 0.750 0.750 1.0
B B1 1 0.500 0.500 0.500 1.0
Au Au2 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
Li2Mo(PO4)2 | 3.297788 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.749
_cell_length_b 5.009
_cell_length_c 6.925
_cell_angle_alpha 84.056
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mo(PO4)2
_chemical_formula_sum 'Li4 Mo2 P4 O16'
_cell_volume 301.882
_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 0.637 0.750 0.904 1.0
Li Li1 1 0.493 0.249 0.738 1.0
Li Li2 1 0.137 0.250 0.096 1.0
Li Li3 1 0.993 0.751 0.262 1.0
Mo Mo4 1 1.000 0.760 0.739 1.0
Mo Mo5 1 0.500 0.240 0.261 1.0
P P6 1 0.680 0.703 0.482 1.0
P P7 1 0.180 0.297 0.518 1.0
P P8 1 0.824 0.212 0.979 1.0
P P9 1 0.324 0.788 0.021 1.0
O O10 1 0.363 0.481 0.070 1.0
O O11 1 0.648 0.188 0.023 1.0
O O12 1 0.424 0.903 0.855 1.0
O O13 1 0.139 0.433 0.705 1.0
O O14 1 0.624 0.003 0.448 1.0
O O15 1 0.358 0.292 0.501 1.0
O O16 1 0.845 0.058 0.795 1.0
O O17 1 0.124 0.997 0.552 1.0
O O18 1 0.345 0.942 0.205 1.0
O O19 1 0.863 0.519 0.930 1.0
O O20 1 0.924 0.097 0.145 1.0
O O21 1 0.110 0.433 0.334 1.0
O O22 1 0.610 0.567 0.666 1.0
O O23 1 0.858 0.708 0.499 1.0
O O24 1 0.148 0.812 0.977 1.0
O O25 1 0.639 0.567 0.295 1.0
[/CIF]
| false |
Fe2AsO4F | 4.326287 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.546
_cell_length_b 7.546
_cell_length_c 10.242
_cell_angle_alpha 66.012
_cell_angle_beta 66.012
_cell_angle_gamma 52.804
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2AsO4F
_chemical_formula_sum 'Fe8 As4 O16 F4'
_cell_volume 413.929
_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 0.207 0.675 0.017 1.0
Fe Fe1 1 0.340 0.777 0.487 1.0
Fe Fe2 1 0.777 0.340 0.987 1.0
Fe Fe3 1 0.675 0.207 0.517 1.0
Fe Fe4 1 0.956 0.742 0.366 1.0
Fe Fe5 1 0.269 0.053 0.129 1.0
Fe Fe6 1 0.053 0.269 0.629 1.0
Fe Fe7 1 0.742 0.956 0.866 1.0
As As8 1 0.425 0.226 0.307 1.0
As As9 1 0.776 0.572 0.194 1.0
As As10 1 0.572 0.776 0.694 1.0
As As11 1 0.226 0.425 0.807 1.0
O O12 1 0.467 0.385 0.134 1.0
O O13 1 0.616 0.526 0.367 1.0
O O14 1 0.526 0.616 0.867 1.0
O O15 1 0.385 0.467 0.634 1.0
O O16 1 0.362 0.044 0.302 1.0
O O17 1 0.955 0.633 0.203 1.0
O O18 1 0.633 0.955 0.703 1.0
O O19 1 0.044 0.362 0.802 1.0
O O20 1 0.213 0.399 0.428 1.0
O O21 1 0.607 0.783 0.070 1.0
O O22 1 0.783 0.607 0.570 1.0
O O23 1 0.399 0.213 0.928 1.0
O O24 1 0.668 0.073 0.373 1.0
O O25 1 0.931 0.329 0.125 1.0
O O26 1 0.329 0.931 0.625 1.0
O O27 1 0.073 0.668 0.873 1.0
F F28 1 0.155 0.847 0.166 1.0
F F29 1 0.847 0.155 0.666 1.0
F F30 1 0.035 0.899 0.457 1.0
F F31 1 0.899 0.035 0.957 1.0
[/CIF]
| false |
SrZnCu(PO4)2 | 4.2336 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.608
_cell_length_b 6.887
_cell_length_c 9.270
_cell_angle_alpha 108.972
_cell_angle_beta 102.810
_cell_angle_gamma 99.572
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnCu(PO4)2
_chemical_formula_sum 'Sr2 Zn2 Cu2 P4 O16'
_cell_volume 318.896
_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 0.254 0.802 0.057 1.0
Sr Sr1 1 0.746 0.198 0.943 1.0
Zn Zn2 1 0.991 0.385 0.640 1.0
Zn Zn3 1 0.009 0.615 0.360 1.0
Cu Cu4 1 0.637 0.846 0.546 1.0
Cu Cu5 1 0.363 0.154 0.454 1.0
P P6 1 0.398 0.426 0.239 1.0
P P7 1 0.602 0.574 0.761 1.0
P P8 1 0.840 0.024 0.300 1.0
P P9 1 0.160 0.976 0.700 1.0
O O10 1 0.810 0.562 0.896 1.0
O O11 1 0.663 0.479 0.215 1.0
O O12 1 0.655 0.796 0.749 1.0
O O13 1 0.942 0.097 0.683 1.0
O O14 1 0.337 0.521 0.785 1.0
O O15 1 0.035 0.739 0.589 1.0
O O16 1 0.965 0.261 0.411 1.0
O O17 1 0.266 0.006 0.874 1.0
O O18 1 0.345 0.204 0.251 1.0
O O19 1 0.734 0.994 0.126 1.0
O O20 1 0.190 0.438 0.104 1.0
O O21 1 0.373 0.593 0.397 1.0
O O22 1 0.627 0.407 0.603 1.0
O O23 1 0.622 0.926 0.356 1.0
O O24 1 0.058 0.903 0.317 1.0
O O25 1 0.378 0.074 0.644 1.0
[/CIF]
| false |
CsTi(PS4)2 | 2.386445 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.757
_cell_length_b 11.757
_cell_length_c 17.589
_cell_angle_alpha 81.802
_cell_angle_beta 81.802
_cell_angle_gamma 35.314
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTi(PS4)2
_chemical_formula_sum 'Cs4 Ti4 P8 S32'
_cell_volume 1389.527
_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
Cs Cs0 1 0.878 0.298 0.351 1.0
Cs Cs1 1 0.982 0.512 0.618 1.0
Cs Cs2 1 0.512 0.982 0.118 1.0
Cs Cs3 1 0.298 0.878 0.851 1.0
Ti Ti4 1 0.660 0.347 0.102 1.0
Ti Ti5 1 0.728 0.976 0.846 1.0
Ti Ti6 1 0.347 0.660 0.602 1.0
Ti Ti7 1 0.976 0.728 0.346 1.0
P P8 1 0.284 0.578 0.210 1.0
P P9 1 0.100 0.747 0.484 1.0
P P10 1 0.747 0.100 0.984 1.0
P P11 1 0.368 0.909 0.601 1.0
P P12 1 0.909 0.368 0.101 1.0
P P13 1 0.599 0.869 0.359 1.0
P P14 1 0.578 0.284 0.710 1.0
P P15 1 0.869 0.599 0.859 1.0
S S16 1 0.608 0.878 0.898 1.0
S S17 1 0.466 0.856 0.314 1.0
S S18 1 0.230 0.101 0.497 1.0
S S19 1 0.878 0.608 0.398 1.0
S S20 1 0.366 0.571 0.739 1.0
S S21 1 0.288 0.733 0.464 1.0
S S22 1 0.961 0.447 0.164 1.0
S S23 1 0.142 0.983 0.644 1.0
S S24 1 0.101 0.230 0.997 1.0
S S25 1 0.648 0.990 0.295 1.0
S S26 1 0.497 0.180 0.743 1.0
S S27 1 0.305 0.614 0.094 1.0
S S28 1 0.571 0.366 0.239 1.0
S S29 1 0.837 0.976 0.430 1.0
S S30 1 0.180 0.497 0.243 1.0
S S31 1 0.586 0.622 0.571 1.0
S S32 1 0.983 0.142 0.144 1.0
S S33 1 0.733 0.288 0.964 1.0
S S34 1 0.824 0.086 0.774 1.0
S S35 1 0.504 0.227 0.944 1.0
S S36 1 0.412 0.083 0.449 1.0
S S37 1 0.856 0.466 0.814 1.0
S S38 1 0.083 0.412 0.949 1.0
S S39 1 0.227 0.504 0.444 1.0
S S40 1 0.065 0.758 0.602 1.0
S S41 1 0.447 0.961 0.664 1.0
S S42 1 0.614 0.305 0.594 1.0
S S43 1 0.990 0.648 0.795 1.0
S S44 1 0.976 0.837 0.930 1.0
S S45 1 0.086 0.824 0.274 1.0
S S46 1 0.622 0.586 0.071 1.0
S S47 1 0.758 0.065 0.102 1.0
[/CIF]
| false |
Tl3PSe4 | 6.511394 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.253
_cell_length_b 9.459
_cell_length_c 11.189
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3PSe4
_chemical_formula_sum 'Tl12 P4 Se16'
_cell_volume 979.242
_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
Tl Tl0 1 0.937 0.195 0.449 1.0
Tl Tl1 1 0.437 0.305 0.051 1.0
Tl Tl2 1 0.563 0.695 0.551 1.0
Tl Tl3 1 0.063 0.805 0.949 1.0
Tl Tl4 1 0.063 0.805 0.551 1.0
Tl Tl5 1 0.563 0.695 0.949 1.0
Tl Tl6 1 0.437 0.305 0.449 1.0
Tl Tl7 1 0.937 0.195 0.051 1.0
Tl Tl8 1 0.395 0.110 0.750 1.0
Tl Tl9 1 0.895 0.390 0.750 1.0
Tl Tl10 1 0.105 0.610 0.250 1.0
Tl Tl11 1 0.605 0.890 0.250 1.0
P P12 1 0.281 0.528 0.750 1.0
P P13 1 0.781 0.972 0.750 1.0
P P14 1 0.219 0.028 0.250 1.0
P P15 1 0.719 0.472 0.250 1.0
Se Se16 1 0.841 0.533 0.412 1.0
Se Se17 1 0.341 0.967 0.088 1.0
Se Se18 1 0.659 0.033 0.588 1.0
Se Se19 1 0.159 0.467 0.912 1.0
Se Se20 1 0.159 0.467 0.588 1.0
Se Se21 1 0.659 0.033 0.912 1.0
Se Se22 1 0.341 0.967 0.412 1.0
Se Se23 1 0.841 0.533 0.088 1.0
Se Se24 1 0.694 0.237 0.250 1.0
Se Se25 1 0.194 0.263 0.250 1.0
Se Se26 1 0.806 0.737 0.750 1.0
Se Se27 1 0.306 0.763 0.750 1.0
Se Se28 1 0.001 0.934 0.250 1.0
Se Se29 1 0.501 0.566 0.250 1.0
Se Se30 1 0.499 0.434 0.750 1.0
Se Se31 1 0.999 0.066 0.750 1.0
[/CIF]
| false |
MgGa3 | 5.50989 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.128
_cell_length_b 4.128
_cell_length_c 4.128
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa3
_chemical_formula_sum 'Mg1 Ga3'
_cell_volume 70.363
_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
Mg Mg0 1 0.000 0.000 0.000 1.0
Ga Ga1 1 0.500 0.500 0.000 1.0
Ga Ga2 1 0.500 0.000 0.500 1.0
Ga Ga3 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
Si18O29 | 1.724274 | P2/m | 10 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.442
_cell_length_b 13.966
_cell_length_c 19.068
_cell_angle_alpha 90.000
_cell_angle_beta 76.193
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si18O29
_chemical_formula_sum 'Si72 O116'
_cell_volume 3734.740
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.218 0.000 0.283 1.0
Si Si1 1 0.782 0.000 0.717 1.0
Si Si2 1 0.999 0.000 0.374 1.0
Si Si3 1 0.001 0.000 0.626 1.0
Si Si4 1 0.033 0.803 0.421 1.0
Si Si5 1 0.033 0.197 0.421 1.0
Si Si6 1 0.967 0.197 0.579 1.0
Si Si7 1 0.967 0.803 0.579 1.0
Si Si8 1 0.033 0.710 0.269 1.0
Si Si9 1 0.033 0.290 0.269 1.0
Si Si10 1 0.967 0.290 0.731 1.0
Si Si11 1 0.967 0.710 0.731 1.0
Si Si12 1 0.058 0.500 0.220 1.0
Si Si13 1 0.942 0.500 0.780 1.0
Si Si14 1 0.238 0.789 0.223 1.0
Si Si15 1 0.238 0.211 0.223 1.0
Si Si16 1 0.762 0.211 0.777 1.0
Si Si17 1 0.762 0.789 0.777 1.0
Si Si18 1 0.386 0.691 0.102 1.0
Si Si19 1 0.386 0.309 0.102 1.0
Si Si20 1 0.614 0.309 0.898 1.0
Si Si21 1 0.614 0.691 0.898 1.0
Si Si22 1 0.318 0.000 0.413 1.0
Si Si23 1 0.682 0.000 0.587 1.0
Si Si24 1 0.683 0.000 0.241 1.0
Si Si25 1 0.317 0.000 0.759 1.0
Si Si26 1 0.678 0.793 0.182 1.0
Si Si27 1 0.678 0.207 0.182 1.0
Si Si28 1 0.322 0.207 0.818 1.0
Si Si29 1 0.322 0.793 0.818 1.0
Si Si30 1 0.614 0.691 0.065 1.0
Si Si31 1 0.614 0.309 0.065 1.0
Si Si32 1 0.386 0.309 0.935 1.0
Si Si33 1 0.386 0.691 0.935 1.0
Si Si34 1 0.544 0.000 0.393 1.0
Si Si35 1 0.456 0.000 0.607 1.0
Si Si36 1 0.584 0.795 0.436 1.0
Si Si37 1 0.584 0.205 0.436 1.0
Si Si38 1 0.416 0.205 0.564 1.0
Si Si39 1 0.416 0.795 0.564 1.0
Si Si40 1 0.528 0.706 0.305 1.0
Si Si41 1 0.528 0.294 0.305 1.0
Si Si42 1 0.472 0.294 0.695 1.0
Si Si43 1 0.472 0.706 0.695 1.0
Si Si44 1 0.677 0.500 0.124 1.0
Si Si45 1 0.323 0.500 0.876 1.0
Si Si46 1 0.509 0.500 0.269 1.0
Si Si47 1 0.491 0.500 0.731 1.0
Si Si48 1 0.224 0.796 0.455 1.0
Si Si49 1 0.224 0.204 0.455 1.0
Si Si50 1 0.776 0.204 0.545 1.0
Si Si51 1 0.776 0.796 0.545 1.0
Si Si52 1 0.806 0.000 0.354 1.0
Si Si53 1 0.194 0.000 0.646 1.0
Si Si54 1 0.796 0.799 0.410 1.0
Si Si55 1 0.796 0.201 0.410 1.0
Si Si56 1 0.204 0.201 0.590 1.0
Si Si57 1 0.204 0.799 0.590 1.0
Si Si58 1 0.827 0.698 0.267 1.0
Si Si59 1 0.827 0.302 0.267 1.0
Si Si60 1 0.173 0.302 0.733 1.0
Si Si61 1 0.173 0.698 0.733 1.0
Si Si62 1 0.848 0.500 0.213 1.0
Si Si63 1 0.152 0.500 0.787 1.0
Si Si64 1 0.308 0.678 0.350 1.0
Si Si65 1 0.308 0.322 0.350 1.0
Si Si66 1 0.692 0.322 0.650 1.0
Si Si67 1 0.692 0.678 0.650 1.0
Si Si68 1 0.285 0.500 0.181 1.0
Si Si69 1 0.715 0.500 0.819 1.0
Si Si70 1 0.334 0.500 0.299 1.0
Si Si71 1 0.666 0.500 0.701 1.0
O O72 1 0.238 0.096 0.235 1.0
O O73 1 0.238 0.904 0.235 1.0
O O74 1 0.762 0.904 0.765 1.0
O O75 1 0.762 0.096 0.765 1.0
O O76 1 0.106 0.000 0.325 1.0
O O77 1 0.894 0.000 0.675 1.0
O O78 1 0.290 0.000 0.336 1.0
O O79 1 0.710 0.000 0.664 1.0
O O80 1 0.924 0.000 0.323 1.0
O O81 1 0.076 0.000 0.677 1.0
O O82 1 0.978 0.094 0.426 1.0
O O83 1 0.978 0.906 0.426 1.0
O O84 1 0.022 0.906 0.574 1.0
O O85 1 0.022 0.094 0.574 1.0
O O86 1 0.146 0.825 0.408 1.0
O O87 1 0.146 0.175 0.408 1.0
O O88 1 0.854 0.175 0.592 1.0
O O89 1 0.854 0.825 0.592 1.0
O O90 1 0.000 0.749 0.500 1.0
O O91 1 0.000 0.251 0.500 1.0
O O92 1 0.013 0.742 0.354 1.0
O O93 1 0.013 0.258 0.354 1.0
O O94 1 0.987 0.258 0.646 1.0
O O95 1 0.987 0.742 0.646 1.0
O O96 1 0.940 0.737 0.238 1.0
O O97 1 0.940 0.263 0.238 1.0
O O98 1 0.060 0.263 0.762 1.0
O O99 1 0.060 0.737 0.762 1.0
O O100 1 0.129 0.758 0.218 1.0
O O101 1 0.129 0.242 0.218 1.0
O O102 1 0.871 0.242 0.782 1.0
O O103 1 0.871 0.758 0.782 1.0
O O104 1 0.043 0.594 0.272 1.0
O O105 1 0.043 0.406 0.272 1.0
O O106 1 0.957 0.406 0.728 1.0
O O107 1 0.957 0.594 0.728 1.0
O O108 1 0.969 0.500 0.177 1.0
O O109 1 0.031 0.500 0.823 1.0
O O110 1 0.171 0.500 0.177 1.0
O O111 1 0.829 0.500 0.823 1.0
O O112 1 0.258 0.721 0.287 1.0
O O113 1 0.258 0.279 0.287 1.0
O O114 1 0.742 0.279 0.713 1.0
O O115 1 0.742 0.721 0.713 1.0
O O116 1 0.323 0.775 0.150 1.0
O O117 1 0.323 0.225 0.150 1.0
O O118 1 0.677 0.225 0.850 1.0
O O119 1 0.677 0.775 0.850 1.0
O O120 1 0.376 0.709 0.020 1.0
O O121 1 0.376 0.291 0.020 1.0
O O122 1 0.624 0.291 0.980 1.0
O O123 1 0.624 0.709 0.980 1.0
O O124 1 0.499 0.691 0.104 1.0
O O125 1 0.499 0.309 0.104 1.0
O O126 1 0.501 0.309 0.896 1.0
O O127 1 0.501 0.691 0.896 1.0
O O128 1 0.338 0.591 0.135 1.0
O O129 1 0.338 0.409 0.135 1.0
O O130 1 0.662 0.409 0.865 1.0
O O131 1 0.662 0.591 0.865 1.0
O O132 1 0.432 0.000 0.402 1.0
O O133 1 0.568 0.000 0.598 1.0
O O134 1 0.281 0.100 0.455 1.0
O O135 1 0.281 0.900 0.455 1.0
O O136 1 0.719 0.900 0.545 1.0
O O137 1 0.719 0.100 0.545 1.0
O O138 1 0.588 0.000 0.307 1.0
O O139 1 0.412 0.000 0.693 1.0
O O140 1 0.683 0.907 0.191 1.0
O O141 1 0.683 0.093 0.191 1.0
O O142 1 0.317 0.093 0.809 1.0
O O143 1 0.317 0.907 0.809 1.0
O O144 1 0.776 0.000 0.276 1.0
O O145 1 0.224 0.000 0.724 1.0
O O146 1 0.766 0.743 0.210 1.0
O O147 1 0.766 0.257 0.210 1.0
O O148 1 0.234 0.257 0.790 1.0
O O149 1 0.234 0.743 0.790 1.0
O O150 1 0.675 0.773 0.098 1.0
O O151 1 0.675 0.227 0.098 1.0
O O152 1 0.325 0.227 0.902 1.0
O O153 1 0.325 0.773 0.902 1.0
O O154 1 0.575 0.749 0.226 1.0
O O155 1 0.575 0.251 0.226 1.0
O O156 1 0.425 0.251 0.774 1.0
O O157 1 0.425 0.749 0.774 1.0
O O158 1 0.670 0.593 0.075 1.0
O O159 1 0.670 0.407 0.075 1.0
O O160 1 0.330 0.407 0.925 1.0
O O161 1 0.330 0.593 0.925 1.0
O O162 1 0.579 0.910 0.434 1.0
O O163 1 0.579 0.090 0.434 1.0
O O164 1 0.421 0.090 0.566 1.0
O O165 1 0.421 0.910 0.566 1.0
O O166 1 0.584 0.756 0.358 1.0
O O167 1 0.584 0.244 0.358 1.0
O O168 1 0.416 0.244 0.642 1.0
O O169 1 0.416 0.756 0.642 1.0
O O170 1 0.500 0.750 0.500 1.0
O O171 1 0.500 0.250 0.500 1.0
O O172 1 0.685 0.759 0.450 1.0
O O173 1 0.685 0.241 0.450 1.0
O O174 1 0.315 0.241 0.550 1.0
O O175 1 0.315 0.759 0.550 1.0
O O176 1 0.415 0.729 0.331 1.0
O O177 1 0.415 0.271 0.331 1.0
O O178 1 0.585 0.271 0.669 1.0
O O179 1 0.585 0.729 0.669 1.0
O O180 1 0.544 0.592 0.310 1.0
O O181 1 0.544 0.408 0.310 1.0
O O182 1 0.456 0.408 0.690 1.0
O O183 1 0.456 0.592 0.690 1.0
O O184 1 0.777 0.500 0.153 1.0
O O185 1 0.223 0.500 0.847 1.0
O O186 1 0.578 0.500 0.188 1.0
O O187 1 0.422 0.500 0.812 1.0
[/CIF]
| true |
EuAl2O4 | 4.707682 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.787
_cell_length_b 5.159
_cell_length_c 8.416
_cell_angle_alpha 86.647
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAl2O4
_chemical_formula_sum 'Eu4 Al8 O16'
_cell_volume 380.842
_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
Eu Eu0 1 0.500 0.253 0.510 1.0
Eu Eu1 1 1.000 0.747 0.490 1.0
Eu Eu2 1 0.493 0.196 0.972 1.0
Eu Eu3 1 0.993 0.804 0.028 1.0
Al Al4 1 0.330 0.709 0.810 1.0
Al Al5 1 0.830 0.291 0.190 1.0
Al Al6 1 0.337 0.726 0.201 1.0
Al Al7 1 0.837 0.274 0.799 1.0
Al Al8 1 0.168 0.220 0.291 1.0
Al Al9 1 0.668 0.780 0.709 1.0
Al Al10 1 0.670 0.803 0.321 1.0
Al Al11 1 0.170 0.197 0.679 1.0
O O12 1 0.670 0.439 0.733 1.0
O O13 1 0.170 0.561 0.267 1.0
O O14 1 0.816 0.593 0.271 1.0
O O15 1 0.316 0.407 0.729 1.0
O O16 1 0.990 0.343 0.670 1.0
O O17 1 0.490 0.657 0.330 1.0
O O18 1 0.483 0.899 0.735 1.0
O O19 1 0.983 0.101 0.265 1.0
O O20 1 0.794 0.940 0.831 1.0
O O21 1 0.294 0.060 0.169 1.0
O O22 1 0.165 0.901 0.795 1.0
O O23 1 0.665 0.099 0.205 1.0
O O24 1 0.718 0.889 0.514 1.0
O O25 1 0.218 0.111 0.486 1.0
O O26 1 0.385 0.638 0.009 1.0
O O27 1 0.885 0.362 0.991 1.0
[/CIF]
| false |
MgAlTl(MoO4)2 | 3.822104 | P3m1 | 156 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.759
_cell_length_b 5.759
_cell_length_c 8.705
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAlTl(MoO4)2
_chemical_formula_sum 'Mg1 Al1 Tl1 Mo2 O8'
_cell_volume 250.049
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.000 0.000 0.727 1.0
Al Al1 1 0.000 0.000 0.015 1.0
Tl Tl2 1 0.000 0.000 0.391 1.0
Mo Mo3 1 0.667 0.333 0.207 1.0
Mo Mo4 1 0.333 0.667 0.810 1.0
O O5 1 0.845 0.155 0.153 1.0
O O6 1 0.845 0.691 0.153 1.0
O O7 1 0.309 0.155 0.153 1.0
O O8 1 0.705 0.853 0.878 1.0
O O9 1 0.333 0.667 0.599 1.0
O O10 1 0.667 0.333 0.408 1.0
O O11 1 0.147 0.853 0.878 1.0
O O12 1 0.147 0.295 0.878 1.0
[/CIF]
| false |
CdSi3PH27C9Br2 | 1.538544 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.801
_cell_length_b 12.546
_cell_length_c 13.149
_cell_angle_alpha 82.400
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSi3PH27C9Br2
_chemical_formula_sum 'Cd4 Si12 P4 H108 C36 Br8'
_cell_volume 2256.843
_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 0.990 0.033 0.356 1.0
Cd Cd1 1 0.010 0.967 0.644 1.0
Cd Cd2 1 0.490 0.467 0.644 1.0
Cd Cd3 1 0.510 0.533 0.356 1.0
Si Si4 1 0.958 0.797 0.909 1.0
Si Si5 1 0.614 0.170 0.671 1.0
Si Si6 1 0.846 0.295 0.261 1.0
Si Si7 1 0.386 0.830 0.329 1.0
Si Si8 1 0.654 0.795 0.261 1.0
Si Si9 1 0.542 0.297 0.909 1.0
Si Si10 1 0.886 0.670 0.671 1.0
Si Si11 1 0.154 0.705 0.739 1.0
Si Si12 1 0.346 0.205 0.739 1.0
Si Si13 1 0.042 0.203 0.091 1.0
Si Si14 1 0.458 0.703 0.091 1.0
Si Si15 1 0.114 0.330 0.329 1.0
P P16 1 0.998 0.775 0.742 1.0
P P17 1 0.502 0.275 0.742 1.0
P P18 1 0.498 0.725 0.258 1.0
P P19 1 0.002 0.225 0.258 1.0
H H20 1 0.368 0.534 0.152 1.0
H H21 1 0.606 0.177 0.060 1.0
H H22 1 0.165 0.720 0.549 1.0
H H23 1 0.883 0.761 0.490 1.0
H H24 1 0.241 0.615 0.610 1.0
H H25 1 0.114 0.594 0.602 1.0
H H26 1 0.383 0.739 0.510 1.0
H H27 1 0.977 0.498 0.712 1.0
H H28 1 0.392 0.987 0.189 1.0
H H29 1 0.360 0.871 0.056 1.0
H H30 1 0.148 0.527 0.307 1.0
H H31 1 0.156 0.078 0.020 1.0
H H32 1 0.368 0.880 0.505 1.0
H H33 1 0.259 0.115 0.610 1.0
H H34 1 0.835 0.280 0.451 1.0
H H35 1 0.860 0.629 0.944 1.0
H H36 1 0.754 0.806 0.672 1.0
H H37 1 0.769 0.154 0.172 1.0
H H38 1 0.335 0.220 0.549 1.0
H H39 1 0.254 0.785 0.211 1.0
H H40 1 0.132 0.801 0.957 1.0
H H41 1 0.721 0.610 0.306 1.0
H H42 1 0.294 0.326 0.325 1.0
H H43 1 0.386 0.094 0.602 1.0
H H44 1 0.106 0.323 0.940 1.0
H H45 1 0.787 0.856 0.884 1.0
H H46 1 0.254 0.694 0.328 1.0
H H47 1 0.886 0.406 0.398 1.0
H H48 1 0.313 0.796 0.741 1.0
H H49 1 0.842 0.377 0.078 1.0
H H50 1 0.742 0.940 0.152 1.0
H H51 1 0.779 0.110 0.306 1.0
H H52 1 0.258 0.060 0.848 1.0
H H53 1 0.984 0.675 0.511 1.0
H H54 1 0.023 0.502 0.288 1.0
H H55 1 0.687 0.204 0.259 1.0
H H56 1 0.754 0.715 0.789 1.0
H H57 1 0.287 0.644 0.116 1.0
H H58 1 0.242 0.560 0.848 1.0
H H59 1 0.632 0.120 0.495 1.0
H H60 1 0.206 0.826 0.325 1.0
H H61 1 0.344 0.578 0.020 1.0
H H62 1 0.746 0.215 0.789 1.0
H H63 1 0.384 0.029 0.842 1.0
H H64 1 0.656 0.422 0.980 1.0
H H65 1 0.231 0.846 0.828 1.0
H H66 1 0.582 0.566 0.065 1.0
H H67 1 0.246 0.285 0.211 1.0
H H68 1 0.557 0.652 0.948 1.0
H H69 1 0.523 0.998 0.712 1.0
H H70 1 0.731 0.654 0.172 1.0
H H71 1 0.057 0.848 0.052 1.0
H H72 1 0.706 0.674 0.675 1.0
H H73 1 0.894 0.677 0.060 1.0
H H74 1 0.279 0.390 0.694 1.0
H H75 1 0.213 0.144 0.116 1.0
H H76 1 0.342 0.123 0.922 1.0
H H77 1 0.020 0.393 0.008 1.0
H H78 1 0.640 0.129 0.944 1.0
H H79 1 0.140 0.371 0.056 1.0
H H80 1 0.892 0.513 0.811 1.0
H H81 1 0.608 0.013 0.811 1.0
H H82 1 0.616 0.971 0.158 1.0
H H83 1 0.632 0.699 0.043 1.0
H H84 1 0.884 0.471 0.158 1.0
H H85 1 0.813 0.704 0.259 1.0
H H86 1 0.117 0.239 0.510 1.0
H H87 1 0.632 0.466 0.848 1.0
H H88 1 0.246 0.194 0.328 1.0
H H89 1 0.759 0.385 0.390 1.0
H H90 1 0.480 0.893 0.008 1.0
H H91 1 0.516 0.175 0.511 1.0
H H92 1 0.741 0.885 0.390 1.0
H H93 1 0.868 0.199 0.043 1.0
H H94 1 0.269 0.346 0.828 1.0
H H95 1 0.614 0.906 0.398 1.0
H H96 1 0.980 0.607 0.992 1.0
H H97 1 0.477 0.002 0.288 1.0
H H98 1 0.116 0.529 0.842 1.0
H H99 1 0.108 0.487 0.189 1.0
H H100 1 0.658 0.877 0.078 1.0
H H101 1 0.187 0.296 0.741 1.0
H H102 1 0.520 0.107 0.992 1.0
H H103 1 0.132 0.034 0.152 1.0
H H104 1 0.852 0.473 0.693 1.0
H H105 1 0.394 0.823 0.940 1.0
H H106 1 0.794 0.174 0.675 1.0
H H107 1 0.221 0.890 0.694 1.0
H H108 1 0.868 0.620 0.495 1.0
H H109 1 0.746 0.306 0.672 1.0
H H110 1 0.665 0.780 0.451 1.0
H H111 1 0.443 0.348 0.052 1.0
H H112 1 0.844 0.922 0.980 1.0
H H113 1 0.484 0.825 0.489 1.0
H H114 1 0.352 0.027 0.307 1.0
H H115 1 0.082 0.934 0.935 1.0
H H116 1 0.918 0.066 0.065 1.0
H H117 1 0.418 0.434 0.935 1.0
H H118 1 0.016 0.325 0.489 1.0
H H119 1 0.132 0.380 0.505 1.0
H H120 1 0.158 0.623 0.922 1.0
H H121 1 0.943 0.152 0.948 1.0
H H122 1 0.648 0.973 0.693 1.0
H H123 1 0.617 0.261 0.490 1.0
H H124 1 0.713 0.356 0.884 1.0
H H125 1 0.758 0.440 0.152 1.0
H H126 1 0.368 0.301 0.957 1.0
H H127 1 0.868 0.966 0.848 1.0
C C128 1 0.593 0.183 0.529 1.0
C C129 1 0.262 0.320 0.752 1.0
C C130 1 0.354 0.606 0.095 1.0
C C131 1 0.093 0.317 0.471 1.0
C C132 1 0.420 0.835 0.017 1.0
C C133 1 0.264 0.779 0.295 1.0
C C134 1 0.236 0.279 0.295 1.0
C C135 1 0.932 0.150 0.032 1.0
C C136 1 0.169 0.654 0.613 1.0
C C137 1 0.736 0.221 0.705 1.0
C C138 1 0.738 0.680 0.248 1.0
C C139 1 0.404 0.975 0.272 1.0
C C140 1 0.332 0.094 0.848 1.0
C C141 1 0.580 0.165 0.983 1.0
C C142 1 0.238 0.820 0.752 1.0
C C143 1 0.832 0.406 0.152 1.0
C C144 1 0.407 0.817 0.471 1.0
C C145 1 0.920 0.665 0.983 1.0
C C146 1 0.596 0.025 0.728 1.0
C C147 1 0.831 0.346 0.387 1.0
C C148 1 0.854 0.894 0.905 1.0
C C149 1 0.764 0.721 0.705 1.0
C C150 1 0.096 0.475 0.272 1.0
C C151 1 0.762 0.180 0.248 1.0
C C152 1 0.068 0.850 0.968 1.0
C C153 1 0.904 0.525 0.728 1.0
C C154 1 0.669 0.846 0.387 1.0
C C155 1 0.146 0.106 0.095 1.0
C C156 1 0.907 0.683 0.529 1.0
C C157 1 0.331 0.154 0.613 1.0
C C158 1 0.646 0.394 0.905 1.0
C C159 1 0.432 0.350 0.968 1.0
C C160 1 0.080 0.335 0.017 1.0
C C161 1 0.568 0.650 0.032 1.0
C C162 1 0.668 0.906 0.152 1.0
C C163 1 0.168 0.594 0.848 1.0
Br Br164 1 0.859 0.024 0.516 1.0
Br Br165 1 0.359 0.476 0.484 1.0
Br Br166 1 0.141 0.976 0.484 1.0
Br Br167 1 0.456 0.621 0.752 1.0
Br Br168 1 0.544 0.379 0.248 1.0
Br Br169 1 0.956 0.879 0.248 1.0
Br Br170 1 0.044 0.121 0.752 1.0
Br Br171 1 0.641 0.524 0.516 1.0
[/CIF]
| true |
In5CuSe8 | 5.33832 | P-42m | 111 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.825
_cell_length_b 5.825
_cell_length_c 11.638
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5CuSe8
_chemical_formula_sum 'In5 Cu1 Se8'
_cell_volume 394.834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.000 0.500 0.262 1.0
In In1 1 0.500 0.000 0.738 1.0
In In2 1 0.000 0.500 0.738 1.0
In In3 1 0.500 0.000 0.262 1.0
In In4 1 0.000 0.000 0.000 1.0
Cu Cu5 1 0.500 0.500 0.500 1.0
Se Se6 1 0.270 0.270 0.117 1.0
Se Se7 1 0.730 0.730 0.117 1.0
Se Se8 1 0.270 0.730 0.883 1.0
Se Se9 1 0.730 0.270 0.883 1.0
Se Se10 1 0.245 0.245 0.606 1.0
Se Se11 1 0.755 0.755 0.606 1.0
Se Se12 1 0.245 0.755 0.394 1.0
Se Se13 1 0.755 0.245 0.394 1.0
[/CIF]
| false |
LiZn2Pt | 10.0394 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.270
_cell_length_b 4.270
_cell_length_c 4.270
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZn2Pt
_chemical_formula_sum 'Li1 Zn2 Pt1'
_cell_volume 55.053
_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 0.250 0.250 0.250 1.0
Zn Zn1 1 0.000 0.000 0.000 1.0
Zn Zn2 1 0.500 0.500 0.500 1.0
Pt Pt3 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
Pr3AgGeS7 | 5.010636 | P6_3 | 173 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.374
_cell_length_b 10.374
_cell_length_c 5.886
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3AgGeS7
_chemical_formula_sum 'Pr6 Ag2 Ge2 S14'
_cell_volume 548.595
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.130 0.360 0.254 1.0
Pr Pr1 1 0.870 0.640 0.754 1.0
Pr Pr2 1 0.640 0.770 0.254 1.0
Pr Pr3 1 0.230 0.870 0.254 1.0
Pr Pr4 1 0.770 0.130 0.754 1.0
Pr Pr5 1 0.360 0.230 0.754 1.0
Ag Ag6 1 0.000 0.000 0.314 1.0
Ag Ag7 1 0.000 0.000 0.814 1.0
Ge Ge8 1 0.333 0.667 0.672 1.0
Ge Ge9 1 0.667 0.333 0.172 1.0
S S10 1 0.333 0.667 0.047 1.0
S S11 1 0.667 0.333 0.547 1.0
S S12 1 0.416 0.523 0.517 1.0
S S13 1 0.584 0.477 0.017 1.0
S S14 1 0.477 0.893 0.517 1.0
S S15 1 0.107 0.584 0.517 1.0
S S16 1 0.893 0.416 0.017 1.0
S S17 1 0.523 0.107 0.017 1.0
S S18 1 0.098 0.270 0.774 1.0
S S19 1 0.902 0.730 0.274 1.0
S S20 1 0.730 0.829 0.774 1.0
S S21 1 0.171 0.902 0.774 1.0
S S22 1 0.829 0.098 0.274 1.0
S S23 1 0.270 0.171 0.274 1.0
[/CIF]
| false |
Li4Ti5Mn4O18 | 3.668149 | Pbam | 55 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.918
_cell_length_b 9.110
_cell_length_c 26.394
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ti5Mn4O18
_chemical_formula_sum 'Li8 Ti10 Mn8 O36'
_cell_volume 701.527
_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 0.000 0.189 0.992 1.0
Li Li1 1 0.000 0.205 0.187 1.0
Li Li2 1 0.000 0.295 0.687 1.0
Li Li3 1 0.000 0.311 0.492 1.0
Li Li4 1 0.000 0.689 0.508 1.0
Li Li5 1 0.000 0.705 0.313 1.0
Li Li6 1 0.000 0.795 0.813 1.0
Li Li7 1 0.000 0.811 0.008 1.0
Ti Ti8 1 0.000 0.000 0.500 1.0
Ti Ti9 1 0.000 0.998 0.102 1.0
Ti Ti10 1 0.500 0.143 0.808 1.0
Ti Ti11 1 0.500 0.357 0.308 1.0
Ti Ti12 1 0.000 0.502 0.602 1.0
Ti Ti13 1 0.000 0.500 0.000 1.0
Ti Ti14 1 0.000 0.498 0.398 1.0
Ti Ti15 1 0.500 0.643 0.692 1.0
Ti Ti16 1 0.500 0.857 0.192 1.0
Ti Ti17 1 0.000 0.002 0.898 1.0
Mn Mn18 1 0.000 0.014 0.308 1.0
Mn Mn19 1 0.500 0.149 0.588 1.0
Mn Mn20 1 0.500 0.351 0.088 1.0
Mn Mn21 1 0.000 0.486 0.808 1.0
Mn Mn22 1 0.000 0.514 0.192 1.0
Mn Mn23 1 0.500 0.649 0.912 1.0
Mn Mn24 1 0.500 0.851 0.412 1.0
Mn Mn25 1 0.000 0.986 0.692 1.0
O O26 1 0.000 0.988 0.424 1.0
O O27 1 0.000 0.012 0.576 1.0
O O28 1 0.500 0.051 0.942 1.0
O O29 1 0.500 0.052 0.156 1.0
O O30 1 0.500 0.117 0.670 1.0
O O31 1 0.000 0.094 0.764 1.0
O O32 1 0.500 0.146 0.499 1.0
O O33 1 0.500 0.147 0.291 1.0
O O34 1 0.000 0.180 0.859 1.0
O O35 1 0.000 0.208 0.085 1.0
O O36 1 0.000 0.292 0.585 1.0
O O37 1 0.000 0.320 0.359 1.0
O O38 1 0.500 0.353 0.791 1.0
O O39 1 0.500 0.354 0.999 1.0
O O40 1 0.000 0.406 0.264 1.0
O O41 1 0.500 0.383 0.170 1.0
O O42 1 0.500 0.448 0.656 1.0
O O43 1 0.500 0.449 0.442 1.0
O O44 1 0.000 0.488 0.076 1.0
O O45 1 0.000 0.512 0.924 1.0
O O46 1 0.500 0.551 0.558 1.0
O O47 1 0.500 0.552 0.344 1.0
O O48 1 0.500 0.617 0.830 1.0
O O49 1 0.000 0.594 0.736 1.0
O O50 1 0.500 0.646 0.001 1.0
O O51 1 0.500 0.647 0.209 1.0
O O52 1 0.000 0.680 0.641 1.0
O O53 1 0.000 0.708 0.415 1.0
O O54 1 0.000 0.792 0.915 1.0
O O55 1 0.000 0.820 0.141 1.0
O O56 1 0.500 0.853 0.709 1.0
O O57 1 0.500 0.854 0.501 1.0
O O58 1 0.000 0.906 0.236 1.0
O O59 1 0.500 0.883 0.330 1.0
O O60 1 0.500 0.948 0.844 1.0
O O61 1 0.500 0.949 0.058 1.0
[/CIF]
| true |
AgHg2PO4 | 7.613776 | Pbam | 55 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.272
_cell_length_b 8.849
_cell_length_c 9.494
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgHg2PO4
_chemical_formula_sum 'Ag4 Hg8 P4 O16'
_cell_volume 526.939
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.000 0.529 0.149 1.0
Ag Ag1 1 0.000 0.029 0.351 1.0
Ag Ag2 1 0.000 0.971 0.649 1.0
Ag Ag3 1 0.000 0.471 0.851 1.0
Hg Hg4 1 0.214 0.753 0.468 1.0
Hg Hg5 1 0.786 0.747 0.968 1.0
Hg Hg6 1 0.786 0.253 0.032 1.0
Hg Hg7 1 0.786 0.247 0.532 1.0
Hg Hg8 1 0.214 0.247 0.532 1.0
Hg Hg9 1 0.214 0.253 0.032 1.0
Hg Hg10 1 0.214 0.747 0.968 1.0
Hg Hg11 1 0.786 0.753 0.468 1.0
P P12 1 0.500 0.456 0.286 1.0
P P13 1 0.500 0.544 0.714 1.0
P P14 1 0.500 0.044 0.786 1.0
P P15 1 0.500 0.956 0.214 1.0
O O16 1 0.291 0.049 0.197 1.0
O O17 1 0.500 0.116 0.636 1.0
O O18 1 0.500 0.829 0.098 1.0
O O19 1 0.500 0.171 0.902 1.0
O O20 1 0.709 0.451 0.697 1.0
O O21 1 0.500 0.329 0.402 1.0
O O22 1 0.291 0.951 0.803 1.0
O O23 1 0.500 0.884 0.364 1.0
O O24 1 0.709 0.951 0.803 1.0
O O25 1 0.500 0.616 0.864 1.0
O O26 1 0.291 0.549 0.303 1.0
O O27 1 0.709 0.049 0.197 1.0
O O28 1 0.500 0.384 0.136 1.0
O O29 1 0.500 0.671 0.598 1.0
O O30 1 0.709 0.549 0.303 1.0
O O31 1 0.291 0.451 0.697 1.0
[/CIF]
| false |
Ce2MnN3 | 7.568617 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.478
_cell_length_b 3.834
_cell_length_c 6.723
_cell_angle_alpha 106.562
_cell_angle_beta 104.992
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MnN3
_chemical_formula_sum 'Ce2 Mn1 N3'
_cell_volume 82.755
_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 0.646 0.646 0.292 1.0
Ce Ce1 1 0.354 0.354 0.708 1.0
Mn Mn2 1 0.000 0.000 0.000 1.0
N N3 1 0.837 0.837 0.675 1.0
N N4 1 0.163 0.163 0.325 1.0
N N5 1 0.000 0.500 0.000 1.0
[/CIF]
| false |
LiInTe2 | 4.704605 | I-42d | 122 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.487
_cell_length_b 6.487
_cell_length_c 7.812
_cell_angle_alpha 114.530
_cell_angle_beta 114.530
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInTe2
_chemical_formula_sum 'Li2 In2 Te4'
_cell_volume 266.103
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.750 0.250 0.500 1.0
Li Li1 1 0.500 0.500 0.000 1.0
In In2 1 0.250 0.750 0.500 1.0
In In3 1 0.000 0.000 0.000 1.0
Te Te4 1 0.869 0.875 0.250 1.0
Te Te5 1 0.625 0.131 0.750 1.0
Te Te6 1 0.125 0.619 0.750 1.0
Te Te7 1 0.381 0.375 0.250 1.0
[/CIF]
| false |
Na3FeO4 | 2.918645 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.028
_cell_length_b 7.446
_cell_length_c 8.212
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3FeO4
_chemical_formula_sum 'Na12 Fe4 O16'
_cell_volume 429.692
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.043 0.270 0.037 1.0
Na Na1 1 0.043 0.270 0.463 1.0
Na Na2 1 0.172 0.049 0.750 1.0
Na Na3 1 0.328 0.549 0.250 1.0
Na Na4 1 0.457 0.770 0.537 1.0
Na Na5 1 0.457 0.770 0.963 1.0
Na Na6 1 0.543 0.230 0.037 1.0
Na Na7 1 0.543 0.230 0.463 1.0
Na Na8 1 0.672 0.451 0.750 1.0
Na Na9 1 0.828 0.951 0.250 1.0
Na Na10 1 0.957 0.730 0.537 1.0
Na Na11 1 0.957 0.730 0.963 1.0
Fe Fe12 1 0.217 0.503 0.750 1.0
Fe Fe13 1 0.283 0.003 0.250 1.0
Fe Fe14 1 0.717 0.997 0.750 1.0
Fe Fe15 1 0.783 0.497 0.250 1.0
O O16 1 0.000 0.388 0.750 1.0
O O17 1 0.180 0.955 0.062 1.0
O O18 1 0.180 0.955 0.438 1.0
O O19 1 0.199 0.739 0.750 1.0
O O20 1 0.301 0.239 0.250 1.0
O O21 1 0.320 0.455 0.562 1.0
O O22 1 0.320 0.455 0.938 1.0
O O23 1 0.500 0.888 0.250 1.0
O O24 1 0.500 0.112 0.750 1.0
O O25 1 0.680 0.545 0.062 1.0
O O26 1 0.680 0.545 0.438 1.0
O O27 1 0.699 0.761 0.750 1.0
O O28 1 0.801 0.261 0.250 1.0
O O29 1 0.820 0.045 0.562 1.0
O O30 1 0.820 0.045 0.938 1.0
O O31 1 1.000 0.612 0.250 1.0
[/CIF]
| false |
N2O5 | 2.202026 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.373
_cell_length_b 5.373
_cell_length_c 6.516
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N2O5
_chemical_formula_sum 'N4 O10'
_cell_volume 162.900
_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
N N0 1 0.667 0.333 0.250 1.0
N N1 1 0.000 0.000 0.750 1.0
N N2 1 0.333 0.667 0.750 1.0
N N3 1 0.000 0.000 0.250 1.0
O O4 1 0.333 0.667 0.576 1.0
O O5 1 0.667 0.333 0.424 1.0
O O6 1 0.864 0.729 0.750 1.0
O O7 1 0.667 0.333 0.076 1.0
O O8 1 0.271 0.136 0.750 1.0
O O9 1 0.136 0.271 0.250 1.0
O O10 1 0.136 0.864 0.250 1.0
O O11 1 0.864 0.136 0.750 1.0
O O12 1 0.333 0.667 0.924 1.0
O O13 1 0.729 0.864 0.250 1.0
[/CIF]
| false |
Er5Pb3 | 10.49032 | P6_3/mcm | 193 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.998
_cell_length_b 8.998
_cell_length_c 6.583
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Pb3
_chemical_formula_sum 'Er10 Pb6'
_cell_volume 461.548
_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
Er Er0 1 0.667 0.333 0.000 1.0
Er Er1 1 0.333 0.667 0.000 1.0
Er Er2 1 0.333 0.667 0.500 1.0
Er Er3 1 0.667 0.333 0.500 1.0
Er Er4 1 0.760 0.760 0.750 1.0
Er Er5 1 0.240 0.000 0.750 1.0
Er Er6 1 0.000 0.240 0.750 1.0
Er Er7 1 0.240 0.240 0.250 1.0
Er Er8 1 0.760 0.000 0.250 1.0
Er Er9 1 0.000 0.760 0.250 1.0
Pb Pb10 1 0.392 0.392 0.750 1.0
Pb Pb11 1 0.608 0.000 0.750 1.0
Pb Pb12 1 0.000 0.608 0.750 1.0
Pb Pb13 1 0.608 0.608 0.250 1.0
Pb Pb14 1 0.392 0.000 0.250 1.0
Pb Pb15 1 0.000 0.392 0.250 1.0
[/CIF]
| false |
SrN | 4.306153 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.763
_cell_length_b 3.814
_cell_length_c 3.825
_cell_angle_alpha 119.903
_cell_angle_beta 119.464
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrN
_chemical_formula_sum 'Sr1 N1'
_cell_volume 39.189
_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
N N0 1 0.500 0.500 0.500 1.0
Sr Sr1 1 1.000 1.000 0.500 1.0
[/CIF]
| false |
MgFe2O3 | 5.34457 | I4/mmm | 139 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.979
_cell_length_b 2.979
_cell_length_c 6.778
_cell_angle_alpha 102.676
_cell_angle_beta 102.675
_cell_angle_gamma 90.046
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgFe2O3
_chemical_formula_sum 'Mg1 Fe2 O3'
_cell_volume 57.166
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.674 0.674 0.348 1.0
Fe Fe1 1 0.326 0.326 0.652 1.0
Mg Mg2 1 0.000 0.000 0.000 1.0
O O3 1 0.500 0.500 0.000 1.0
O O4 1 0.161 0.161 0.322 1.0
O O5 1 0.839 0.839 0.678 1.0
[/CIF]
| false |
MgV2(GeO3)4 | 4.113045 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.641
_cell_length_b 6.897
_cell_length_c 6.727
_cell_angle_alpha 82.951
_cell_angle_beta 74.579
_cell_angle_gamma 77.528
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgV2(GeO3)4
_chemical_formula_sum 'Mg1 V2 Ge4 O12'
_cell_volume 245.764
_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 0.340 0.820 0.463 1.0
V V1 1 0.765 0.917 0.098 1.0
V V2 1 0.268 0.090 0.921 1.0
Ge Ge3 1 0.782 0.389 0.200 1.0
Ge Ge4 1 0.735 0.772 0.653 1.0
Ge Ge5 1 0.186 0.606 0.871 1.0
Ge Ge6 1 0.258 0.241 0.385 1.0
O O7 1 0.457 0.422 0.333 1.0
O O8 1 0.060 0.675 0.636 1.0
O O9 1 0.493 0.636 0.687 1.0
O O10 1 0.949 0.370 0.394 1.0
O O11 1 0.247 0.088 0.618 1.0
O O12 1 0.281 0.361 0.957 1.0
O O13 1 0.723 0.857 0.397 1.0
O O14 1 0.815 0.610 0.036 1.0
O O15 1 0.878 0.175 0.059 1.0
O O16 1 0.636 0.957 0.838 1.0
O O17 1 0.138 0.827 0.001 1.0
O O18 1 0.359 0.036 0.215 1.0
[/CIF]
| false |
LiNiO2 | 4.891956 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.969
_cell_length_b 4.969
_cell_length_c 4.969
_cell_angle_alpha 33.418
_cell_angle_beta 33.418
_cell_angle_gamma 33.418
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNiO2
_chemical_formula_sum 'Li1 Ni1 O2'
_cell_volume 33.141
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.000 0.000 1.0
Ni Ni1 1 0.500 0.500 0.500 1.0
O O2 1 0.759 0.759 0.759 1.0
O O3 1 0.241 0.241 0.241 1.0
[/CIF]
| false |
Fe9O10 | 5.350643 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.357
_cell_length_b 6.143
_cell_length_c 6.885
_cell_angle_alpha 103.281
_cell_angle_beta 97.399
_cell_angle_gamma 107.377
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe9O10
_chemical_formula_sum 'Fe9 O10'
_cell_volume 205.634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.000 0.500 0.000 1.0
Fe Fe1 1 0.381 0.295 0.801 1.0
Fe Fe2 1 0.407 0.806 0.804 1.0
Fe Fe3 1 0.201 0.904 0.386 1.0
Fe Fe4 1 0.193 0.389 0.388 1.0
Fe Fe5 1 0.807 0.611 0.612 1.0
Fe Fe6 1 0.799 0.096 0.614 1.0
Fe Fe7 1 0.593 0.194 0.196 1.0
Fe Fe8 1 0.619 0.705 0.199 1.0
O O9 1 0.669 0.632 0.902 1.0
O O10 1 0.112 0.446 0.704 1.0
O O11 1 0.122 0.947 0.684 1.0
O O12 1 0.677 0.170 0.888 1.0
O O13 1 0.501 0.266 0.517 1.0
O O14 1 0.499 0.734 0.483 1.0
O O15 1 0.888 0.554 0.296 1.0
O O16 1 0.323 0.830 0.112 1.0
O O17 1 0.878 0.053 0.316 1.0
O O18 1 0.331 0.368 0.098 1.0
[/CIF]
| false |
Li2UBr6 | 4.254337 | P-31c | 163 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.967
_cell_length_b 6.967
_cell_length_c 13.581
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2UBr6
_chemical_formula_sum 'Li4 U2 Br12'
_cell_volume 570.905
_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 0.000 0.000 0.750 1.0
Li Li1 1 0.667 0.333 0.750 1.0
Li Li2 1 0.333 0.667 0.250 1.0
Li Li3 1 0.000 0.000 0.250 1.0
U U4 1 0.333 0.667 0.750 1.0
U U5 1 0.667 0.333 0.250 1.0
Br Br6 1 0.998 0.330 0.634 1.0
Br Br7 1 0.333 0.002 0.634 1.0
Br Br8 1 0.670 0.667 0.634 1.0
Br Br9 1 0.670 0.002 0.866 1.0
Br Br10 1 0.333 0.330 0.866 1.0
Br Br11 1 0.998 0.667 0.866 1.0
Br Br12 1 0.002 0.333 0.134 1.0
Br Br13 1 0.330 0.998 0.134 1.0
Br Br14 1 0.667 0.670 0.134 1.0
Br Br15 1 0.667 0.998 0.366 1.0
Br Br16 1 0.330 0.333 0.366 1.0
Br Br17 1 0.002 0.670 0.366 1.0
[/CIF]
| false |
CeMnCrSi2 | 6.067117 | I-4m2 | 119 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.876
_cell_length_b 5.876
_cell_length_c 5.876
_cell_angle_alpha 140.026
_cell_angle_beta 140.026
_cell_angle_gamma 57.813
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMnCrSi2
_chemical_formula_sum 'Ce1 Mn1 Cr1 Si2'
_cell_volume 82.990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.000 0.000 0.000 1.0
Mn Mn1 1 0.750 0.250 0.500 1.0
Cr Cr2 1 0.250 0.750 0.500 1.0
Si Si3 1 0.623 0.623 0.000 1.0
Si Si4 1 0.377 0.377 0.000 1.0
[/CIF]
| false |
LiGa3 | 5.526368 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.617
_cell_length_b 5.617
_cell_length_c 4.752
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGa3
_chemical_formula_sum 'Li2 Ga6'
_cell_volume 129.872
_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 0.667 0.333 0.250 1.0
Li Li1 1 0.333 0.667 0.750 1.0
Ga Ga2 1 0.833 0.167 0.750 1.0
Ga Ga3 1 0.334 0.167 0.750 1.0
Ga Ga4 1 0.833 0.666 0.750 1.0
Ga Ga5 1 0.167 0.833 0.250 1.0
Ga Ga6 1 0.666 0.833 0.250 1.0
Ga Ga7 1 0.167 0.334 0.250 1.0
[/CIF]
| false |
Ca(BH)2 | 1.969829 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.547
_cell_length_b 3.270
_cell_length_c 3.744
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(BH)2
_chemical_formula_sum 'Ca4 B8 H8'
_cell_volume 214.846
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.625 0.250 0.254 1.0
Ca Ca1 1 0.125 0.250 0.246 1.0
Ca Ca2 1 0.375 0.750 0.746 1.0
Ca Ca3 1 0.875 0.750 0.754 1.0
B B4 1 0.502 0.250 0.892 1.0
B B5 1 0.002 0.250 0.608 1.0
B B6 1 0.498 0.750 0.108 1.0
B B7 1 0.998 0.750 0.392 1.0
B B8 1 0.248 0.250 0.719 1.0
B B9 1 0.748 0.250 0.781 1.0
B B10 1 0.752 0.750 0.281 1.0
B B11 1 0.252 0.750 0.219 1.0
H H12 1 0.565 0.250 0.742 1.0
H H13 1 0.065 0.250 0.758 1.0
H H14 1 0.435 0.750 0.258 1.0
H H15 1 0.935 0.750 0.242 1.0
H H16 1 0.458 0.250 0.631 1.0
H H17 1 0.958 0.250 0.869 1.0
H H18 1 0.542 0.750 0.369 1.0
H H19 1 0.042 0.750 0.131 1.0
[/CIF]
| false |
W11O12 | 10.010393 | Cmm2 | 35 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.352
_cell_length_b 6.564
_cell_length_c 13.269
_cell_angle_alpha 104.321
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W11O12
_chemical_formula_sum 'W11 O12'
_cell_volume 367.300
_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
W W0 1 0.434 0.231 0.462 1.0
W W1 1 0.434 0.769 0.538 1.0
W W2 1 0.077 0.136 0.272 1.0
W W3 1 0.077 0.864 0.728 1.0
W W4 1 0.131 0.672 0.344 1.0
W W5 1 0.131 0.328 0.656 1.0
W W6 1 0.565 0.330 0.130 1.0
W W7 1 0.565 0.670 0.870 1.0
W W8 1 0.565 0.200 0.870 1.0
W W9 1 0.565 0.800 0.130 1.0
W W10 1 0.068 0.000 0.000 1.0
O O11 1 0.578 0.116 0.232 1.0
O O12 1 0.578 0.884 0.768 1.0
O O13 1 0.569 0.000 0.000 1.0
O O14 1 0.648 0.500 0.500 1.0
O O15 1 0.648 0.000 0.500 1.0
O O16 1 0.064 0.277 0.131 1.0
O O17 1 0.064 0.723 0.869 1.0
O O18 1 0.064 0.146 0.869 1.0
O O19 1 0.064 0.854 0.131 1.0
O O20 1 0.524 0.620 0.240 1.0
O O21 1 0.524 0.380 0.760 1.0
O O22 1 0.563 0.500 0.000 1.0
[/CIF]
| false |
NdTiFe11N | 7.567912 | Imm2 | 44 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.904
_cell_length_b 6.536
_cell_length_c 6.536
_cell_angle_alpha 97.732
_cell_angle_beta 112.032
_cell_angle_gamma 67.968
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTiFe11N
_chemical_formula_sum 'Nd1 Ti1 Fe11 N1'
_cell_volume 180.013
_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 0.006 0.994 0.006 1.0
Ti Ti1 1 0.634 0.366 0.634 1.0
Fe Fe2 1 0.726 0.774 0.226 1.0
Fe Fe3 1 0.276 0.224 0.776 1.0
Fe Fe4 1 0.497 0.780 0.774 1.0
Fe Fe5 1 0.497 0.226 0.220 1.0
Fe Fe6 1 0.500 0.997 0.499 1.0
Fe Fe7 1 0.001 0.997 0.499 1.0
Fe Fe8 1 0.500 0.501 0.003 1.0
Fe Fe9 1 0.001 0.501 0.003 1.0
Fe Fe10 1 0.359 0.641 0.359 1.0
Fe Fe11 1 1.000 0.361 0.361 1.0
Fe Fe12 1 1.000 0.639 0.639 1.0
N N13 1 0.501 0.999 0.001 1.0
[/CIF]
| false |
Ba2YF7 | 3.971249 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.144
_cell_length_b 8.989
_cell_length_c 11.345
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YF7
_chemical_formula_sum 'Ba8 Y4 F28'
_cell_volume 830.508
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.250 0.107 0.743 1.0
Ba Ba1 1 0.750 0.195 0.895 1.0
Ba Ba2 1 0.250 0.305 0.395 1.0
Ba Ba3 1 0.750 0.393 0.243 1.0
Ba Ba4 1 0.250 0.607 0.757 1.0
Ba Ba5 1 0.750 0.695 0.605 1.0
Ba Ba6 1 0.250 0.805 0.105 1.0
Ba Ba7 1 0.750 0.893 0.257 1.0
Y Y8 1 0.750 0.186 0.556 1.0
Y Y9 1 0.250 0.314 0.056 1.0
Y Y10 1 0.750 0.686 0.944 1.0
Y Y11 1 0.250 0.814 0.444 1.0
F F12 1 0.250 0.043 0.513 1.0
F F13 1 0.250 0.094 0.134 1.0
F F14 1 0.750 0.133 0.124 1.0
F F15 1 0.570 0.126 0.692 1.0
F F16 1 0.930 0.126 0.692 1.0
F F17 1 0.575 0.251 0.416 1.0
F F18 1 0.925 0.251 0.416 1.0
F F19 1 0.075 0.249 0.916 1.0
F F20 1 0.425 0.249 0.916 1.0
F F21 1 0.070 0.374 0.192 1.0
F F22 1 0.430 0.374 0.192 1.0
F F23 1 0.250 0.367 0.624 1.0
F F24 1 0.750 0.406 0.634 1.0
F F25 1 0.750 0.457 0.013 1.0
F F26 1 0.250 0.543 0.987 1.0
F F27 1 0.250 0.594 0.366 1.0
F F28 1 0.750 0.633 0.376 1.0
F F29 1 0.570 0.626 0.808 1.0
F F30 1 0.930 0.626 0.808 1.0
F F31 1 0.575 0.751 0.084 1.0
F F32 1 0.925 0.751 0.084 1.0
F F33 1 0.075 0.749 0.584 1.0
F F34 1 0.425 0.749 0.584 1.0
F F35 1 0.070 0.874 0.308 1.0
F F36 1 0.430 0.874 0.308 1.0
F F37 1 0.250 0.867 0.876 1.0
F F38 1 0.750 0.906 0.866 1.0
F F39 1 0.750 0.957 0.487 1.0
[/CIF]
| false |
CuAgF3 | 5.905116 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.646
_cell_length_b 5.662
_cell_length_c 8.040
_cell_angle_alpha 89.461
_cell_angle_beta 89.742
_cell_angle_gamma 88.839
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAgF3
_chemical_formula_sum 'Cu4 Ag4 F12'
_cell_volume 256.918
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.000 0.500 0.000 1.0
Cu Cu1 1 0.500 0.000 0.000 1.0
Cu Cu2 1 0.000 0.500 0.500 1.0
Cu Cu3 1 0.500 0.000 0.500 1.0
Ag Ag4 1 0.473 0.508 0.750 1.0
Ag Ag5 1 0.527 0.492 0.250 1.0
Ag Ag6 1 0.974 0.998 0.750 1.0
Ag Ag7 1 0.026 0.002 0.250 1.0
F F8 1 0.713 0.713 0.960 1.0
F F9 1 0.287 0.287 0.040 1.0
F F10 1 0.799 0.225 0.033 1.0
F F11 1 0.201 0.775 0.967 1.0
F F12 1 0.716 0.717 0.542 1.0
F F13 1 0.284 0.283 0.458 1.0
F F14 1 0.773 0.200 0.467 1.0
F F15 1 0.227 0.800 0.533 1.0
F F16 1 0.020 0.430 0.737 1.0
F F17 1 0.980 0.570 0.263 1.0
F F18 1 0.505 0.074 0.762 1.0
F F19 1 0.495 0.926 0.238 1.0
[/CIF]
| false |
Er3In | 9.376346 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.780
_cell_length_b 4.780
_cell_length_c 4.780
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3In
_chemical_formula_sum 'Er3 In1'
_cell_volume 109.198
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.500 0.000 0.500 1.0
Er Er1 1 0.000 0.500 0.500 1.0
Er Er2 1 0.500 0.500 0.000 1.0
In In3 1 0.000 0.000 0.000 1.0
[/CIF]
| false |
MgMo2(PO5)2 | 4.063471 | Fdd2 | 43 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.919
_cell_length_b 8.741
_cell_length_c 7.103
_cell_angle_alpha 76.741
_cell_angle_beta 59.073
_cell_angle_gamma 44.186
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMo2(PO5)2
_chemical_formula_sum 'Mg2 Mo4 P4 O20'
_cell_volume 358.081
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.501 0.999 0.999 1.0
Mg Mg1 1 0.251 0.749 0.749 1.0
Mo Mo2 1 0.872 0.380 0.380 1.0
Mo Mo3 1 0.368 0.380 0.380 1.0
Mo Mo4 1 0.870 0.378 0.882 1.0
Mo Mo5 1 0.870 0.882 0.378 1.0
P P6 1 0.042 0.555 0.957 1.0
P P7 1 0.695 0.208 0.803 1.0
P P8 1 0.447 0.957 0.555 1.0
P P9 1 0.293 0.803 0.208 1.0
O O10 1 0.563 0.722 0.468 1.0
O O11 1 0.662 0.176 0.336 1.0
O O12 1 0.307 0.675 0.403 1.0
O O13 1 0.782 0.003 0.687 1.0
O O14 1 0.214 0.065 0.759 1.0
O O15 1 0.430 0.087 0.363 1.0
O O16 1 0.074 0.588 0.423 1.0
O O17 1 0.827 0.336 0.176 1.0
O O18 1 0.914 0.423 0.588 1.0
O O19 1 0.185 0.036 0.287 1.0
O O20 1 0.247 0.468 0.722 1.0
O O21 1 0.491 0.287 0.036 1.0
O O22 1 0.963 0.759 0.065 1.0
O O23 1 0.163 0.820 0.131 1.0
O O24 1 0.119 0.363 0.087 1.0
O O25 1 0.887 0.131 0.820 1.0
O O26 1 0.847 0.635 0.943 1.0
O O27 1 0.615 0.403 0.675 1.0
O O28 1 0.528 0.687 0.003 1.0
O O29 1 0.575 0.943 0.635 1.0
[/CIF]
| false |
Sr2Co(ClO)2 | 4.321988 | P-1 | 2 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.034
_cell_length_b 4.182
_cell_length_c 8.206
_cell_angle_alpha 75.329
_cell_angle_beta 75.769
_cell_angle_gamma 90.007
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Co(ClO)2
_chemical_formula_sum 'Sr2 Co1 Cl2 O2'
_cell_volume 129.508
_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
Cl Cl0 1 0.821 0.821 0.358 1.0
Cl Cl1 1 0.179 0.179 0.642 1.0
Co Co2 1 1.000 1.000 0.000 1.0
O O3 1 1.000 0.500 0.000 1.0
O O4 1 0.500 0.000 0.000 1.0
Sr Sr5 1 0.393 0.393 0.213 1.0
Sr Sr6 1 0.607 0.607 0.787 1.0
[/CIF]
| false |
La4Cu3MoO12 | 5.657088 | P2_1/m | 11 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.947
_cell_length_b 6.940
_cell_length_c 7.992
_cell_angle_alpha 89.921
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Cu3MoO12
_chemical_formula_sum 'La8 Cu6 Mo2 O24'
_cell_volume 607.138
_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
La La0 1 0.498 0.762 0.630 1.0
La La1 1 0.998 0.249 0.880 1.0
La La2 1 0.002 0.762 0.630 1.0
La La3 1 0.998 0.238 0.370 1.0
La La4 1 0.002 0.751 0.120 1.0
La La5 1 0.498 0.751 0.120 1.0
La La6 1 0.502 0.238 0.370 1.0
La La7 1 0.502 0.249 0.880 1.0
Cu Cu8 1 0.250 0.110 0.091 1.0
Cu Cu9 1 0.750 0.884 0.343 1.0
Cu Cu10 1 0.250 0.116 0.657 1.0
Cu Cu11 1 0.250 0.544 0.873 1.0
Cu Cu12 1 0.750 0.456 0.127 1.0
Cu Cu13 1 0.750 0.890 0.909 1.0
Mo Mo14 1 0.250 0.579 0.378 1.0
Mo Mo15 1 0.750 0.421 0.622 1.0
O O16 1 0.250 0.715 0.576 1.0
O O17 1 0.074 0.580 0.377 1.0
O O18 1 0.584 0.416 0.126 1.0
O O19 1 0.918 0.916 0.372 1.0
O O20 1 0.417 0.085 0.122 1.0
O O21 1 0.418 0.084 0.628 1.0
O O22 1 0.084 0.584 0.874 1.0
O O23 1 0.750 0.688 0.620 1.0
O O24 1 0.750 0.285 0.424 1.0
O O25 1 0.917 0.915 0.878 1.0
O O26 1 0.250 0.312 0.380 1.0
O O27 1 0.583 0.915 0.878 1.0
O O28 1 0.926 0.420 0.623 1.0
O O29 1 0.750 0.290 0.824 1.0
O O30 1 0.083 0.085 0.122 1.0
O O31 1 0.250 0.263 0.875 1.0
O O32 1 0.082 0.084 0.628 1.0
O O33 1 0.426 0.580 0.377 1.0
O O34 1 0.574 0.420 0.623 1.0
O O35 1 0.416 0.584 0.874 1.0
O O36 1 0.582 0.916 0.372 1.0
O O37 1 0.916 0.416 0.126 1.0
O O38 1 0.250 0.710 0.176 1.0
O O39 1 0.750 0.737 0.125 1.0
[/CIF]
| false |
Tm4Co | 8.504321 | Fd-3m | 227 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.403
_cell_length_b 7.403
_cell_length_c 7.403
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4Co
_chemical_formula_sum 'Tm8 Co2'
_cell_volume 286.901
_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
Tm Tm0 1 0.386 0.386 0.386 1.0
Tm Tm1 1 0.386 0.386 0.843 1.0
Tm Tm2 1 0.386 0.843 0.386 1.0
Tm Tm3 1 0.864 0.864 0.407 1.0
Tm Tm4 1 0.864 0.864 0.864 1.0
Tm Tm5 1 0.843 0.386 0.386 1.0
Tm Tm6 1 0.864 0.407 0.864 1.0
Tm Tm7 1 0.407 0.864 0.864 1.0
Co Co8 1 0.000 0.000 0.000 1.0
Co Co9 1 0.250 0.250 0.250 1.0
[/CIF]
| false |
Nb(Mo3S4)2 | 5.902499 | R-3 | 148 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.385
_cell_length_b 6.385
_cell_length_c 6.385
_cell_angle_alpha 90.035
_cell_angle_beta 90.035
_cell_angle_gamma 90.035
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb(Mo3S4)2
_chemical_formula_sum 'Nb1 Mo6 S8'
_cell_volume 260.247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.000 0.000 0.000 1.0
Mo Mo1 1 0.784 0.579 0.444 1.0
Mo Mo2 1 0.444 0.784 0.579 1.0
Mo Mo3 1 0.579 0.444 0.784 1.0
Mo Mo4 1 0.216 0.421 0.556 1.0
Mo Mo5 1 0.556 0.216 0.421 1.0
Mo Mo6 1 0.421 0.556 0.216 1.0
S S7 1 0.770 0.770 0.770 1.0
S S8 1 0.230 0.230 0.230 1.0
S S9 1 0.239 0.645 0.869 1.0
S S10 1 0.869 0.239 0.645 1.0
S S11 1 0.645 0.869 0.239 1.0
S S12 1 0.761 0.355 0.131 1.0
S S13 1 0.131 0.761 0.355 1.0
S S14 1 0.355 0.131 0.761 1.0
[/CIF]
| false |
BaCdO2 | 6.800728 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.692
_cell_length_b 6.200
_cell_length_c 12.022
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdO2
_chemical_formula_sum 'Ba4 Cd4 O8'
_cell_volume 275.168
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.250 0.396 0.358 1.0
Ba Ba1 1 0.750 0.604 0.642 1.0
Ba Ba2 1 0.250 0.896 0.142 1.0
Ba Ba3 1 0.750 0.104 0.858 1.0
Cd Cd4 1 0.750 0.906 0.393 1.0
Cd Cd5 1 0.750 0.406 0.107 1.0
Cd Cd6 1 0.250 0.094 0.607 1.0
Cd Cd7 1 0.250 0.594 0.893 1.0
O O8 1 0.250 0.281 0.018 1.0
O O9 1 0.750 0.719 0.982 1.0
O O10 1 0.250 0.781 0.482 1.0
O O11 1 0.750 0.219 0.518 1.0
O O12 1 0.250 0.856 0.749 1.0
O O13 1 0.750 0.644 0.249 1.0
O O14 1 0.250 0.356 0.751 1.0
O O15 1 0.750 0.144 0.251 1.0
[/CIF]
| false |
Ho3Rh2 | 10.801415 | I4/mcm | 140 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.035
_cell_length_b 11.035
_cell_length_c 14.637
_cell_angle_alpha 112.145
_cell_angle_beta 112.145
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Rh2
_chemical_formula_sum 'Ho42 Rh28'
_cell_volume 1507.884
_cell_formula_units_Z 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.504 0.633 0.857 1.0
Ho Ho1 1 0.353 0.224 0.857 1.0
Ho Ho2 1 0.853 0.133 0.857 1.0
Ho Ho3 1 0.004 0.724 0.857 1.0
Ho Ho4 1 0.633 0.353 0.857 1.0
Ho Ho5 1 0.224 0.504 0.857 1.0
Ho Ho6 1 0.133 0.004 0.857 1.0
Ho Ho7 1 0.724 0.853 0.857 1.0
Ho Ho8 1 0.496 0.367 0.143 1.0
Ho Ho9 1 0.647 0.776 0.143 1.0
Ho Ho10 1 0.147 0.867 0.143 1.0
Ho Ho11 1 0.996 0.276 0.143 1.0
Ho Ho12 1 0.367 0.647 0.143 1.0
Ho Ho13 1 0.776 0.496 0.143 1.0
Ho Ho14 1 0.867 0.996 0.143 1.0
Ho Ho15 1 0.276 0.147 0.143 1.0
Ho Ho16 1 0.517 0.386 0.613 1.0
Ho Ho17 1 0.096 0.227 0.613 1.0
Ho Ho18 1 0.596 0.886 0.613 1.0
Ho Ho19 1 0.017 0.727 0.613 1.0
Ho Ho20 1 0.386 0.096 0.613 1.0
Ho Ho21 1 0.227 0.517 0.613 1.0
Ho Ho22 1 0.886 0.017 0.613 1.0
Ho Ho23 1 0.727 0.596 0.613 1.0
Ho Ho24 1 0.483 0.614 0.387 1.0
Ho Ho25 1 0.904 0.773 0.387 1.0
Ho Ho26 1 0.404 0.114 0.387 1.0
Ho Ho27 1 0.983 0.273 0.387 1.0
Ho Ho28 1 0.614 0.904 0.387 1.0
Ho Ho29 1 0.773 0.483 0.387 1.0
Ho Ho30 1 0.114 0.983 0.387 1.0
Ho Ho31 1 0.273 0.404 0.387 1.0
Ho Ho32 1 0.351 0.851 0.000 1.0
Ho Ho33 1 0.649 0.149 0.000 1.0
Ho Ho34 1 0.149 0.351 0.000 1.0
Ho Ho35 1 0.851 0.649 0.000 1.0
Ho Ho36 1 0.887 0.387 0.775 1.0
Ho Ho37 1 0.387 0.887 0.775 1.0
Ho Ho38 1 0.113 0.613 0.225 1.0
Ho Ho39 1 0.613 0.113 0.225 1.0
Ho Ho40 1 0.750 0.250 0.500 1.0
Ho Ho41 1 0.250 0.750 0.500 1.0
Rh Rh42 1 0.214 0.714 0.787 1.0
Rh Rh43 1 0.572 0.072 0.787 1.0
Rh Rh44 1 0.072 0.214 0.787 1.0
Rh Rh45 1 0.714 0.572 0.787 1.0
Rh Rh46 1 0.786 0.286 0.213 1.0
Rh Rh47 1 0.428 0.928 0.213 1.0
Rh Rh48 1 0.928 0.786 0.213 1.0
Rh Rh49 1 0.286 0.428 0.213 1.0
Rh Rh50 1 0.965 0.465 0.623 1.0
Rh Rh51 1 0.658 0.158 0.623 1.0
Rh Rh52 1 0.158 0.965 0.623 1.0
Rh Rh53 1 0.465 0.658 0.623 1.0
Rh Rh54 1 0.035 0.535 0.377 1.0
Rh Rh55 1 0.342 0.842 0.377 1.0
Rh Rh56 1 0.842 0.035 0.377 1.0
Rh Rh57 1 0.535 0.342 0.377 1.0
Rh Rh58 1 0.098 0.598 0.000 1.0
Rh Rh59 1 0.902 0.402 0.000 1.0
Rh Rh60 1 0.402 0.098 0.000 1.0
Rh Rh61 1 0.598 0.902 0.000 1.0
Rh Rh62 1 0.368 0.368 0.735 1.0
Rh Rh63 1 0.868 0.868 0.735 1.0
Rh Rh64 1 0.632 0.632 0.265 1.0
Rh Rh65 1 0.132 0.132 0.265 1.0
Rh Rh66 1 0.500 0.500 0.000 1.0
Rh Rh67 1 0.000 0.000 0.000 1.0
Rh Rh68 1 0.250 0.250 0.500 1.0
Rh Rh69 1 0.750 0.750 0.500 1.0
[/CIF]
| true |
K3La(AsO4)2 | 3.861492 | P2_1 | 4 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.927
_cell_length_b 7.689
_cell_length_c 10.082
_cell_angle_alpha 88.346
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3La(AsO4)2
_chemical_formula_sum 'K6 La2 As4 O16'
_cell_volume 459.300
_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 0.509 0.011 0.809 1.0
K K1 1 0.009 0.989 0.191 1.0
K K2 1 0.511 0.860 0.404 1.0
K K3 1 0.011 0.140 0.596 1.0
K K4 1 0.497 0.315 0.083 1.0
K K5 1 0.997 0.685 0.917 1.0
La La6 1 0.992 0.490 0.292 1.0
La La7 1 0.492 0.510 0.708 1.0
As As8 1 0.998 0.253 0.916 1.0
As As9 1 0.498 0.747 0.084 1.0
As As10 1 0.519 0.298 0.427 1.0
As As11 1 0.019 0.702 0.573 1.0
O O12 1 0.487 0.967 0.098 1.0
O O13 1 0.987 0.033 0.902 1.0
O O14 1 0.072 0.484 0.556 1.0
O O15 1 0.572 0.516 0.444 1.0
O O16 1 0.998 0.788 0.414 1.0
O O17 1 0.498 0.212 0.586 1.0
O O18 1 0.777 0.747 0.662 1.0
O O19 1 0.277 0.253 0.338 1.0
O O20 1 0.252 0.783 0.654 1.0
O O21 1 0.752 0.217 0.346 1.0
O O22 1 0.745 0.667 0.156 1.0
O O23 1 0.245 0.333 0.844 1.0
O O24 1 0.272 0.652 0.169 1.0
O O25 1 0.772 0.348 0.831 1.0
O O26 1 0.490 0.681 0.922 1.0
O O27 1 0.990 0.319 0.078 1.0
[/CIF]
| false |
SiO2 | 1.862373 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.085
_cell_length_b 6.900
_cell_length_c 6.900
_cell_angle_alpha 75.396
_cell_angle_beta 71.348
_cell_angle_gamma 71.348
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 214.291
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.360 0.949 0.743 1.0
Si Si1 1 0.640 0.051 0.257 1.0
Si Si2 1 0.860 0.743 0.949 1.0
Si Si3 1 0.140 0.257 0.051 1.0
O O4 1 0.908 0.144 0.221 1.0
O O5 1 0.750 0.839 0.161 1.0
O O6 1 0.250 0.161 0.839 1.0
O O7 1 0.000 0.500 0.000 1.0
O O8 1 0.592 0.779 0.856 1.0
O O9 1 0.092 0.856 0.779 1.0
O O10 1 0.500 0.000 0.500 1.0
O O11 1 0.408 0.221 0.144 1.0
[/CIF]
| false |
Na5Nd4Si4O17 | 4.459868 | I-4 | 82 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.935
_cell_length_b 8.935
_cell_length_c 8.935
_cell_angle_alpha 95.549
_cell_angle_beta 95.549
_cell_angle_gamma 143.766
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5Nd4Si4O17
_chemical_formula_sum 'Na5 Nd4 Si4 O17'
_cell_volume 400.719
_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
Na Na0 1 0.405 0.100 0.485 1.0
Na Na1 1 0.615 0.920 0.515 1.0
Na Na2 1 0.900 0.385 0.305 1.0
Na Na3 1 0.080 0.595 0.695 1.0
Na Na4 1 0.500 0.500 0.000 1.0
Nd Nd5 1 0.863 0.797 0.701 1.0
Nd Nd6 1 0.096 0.162 0.299 1.0
Nd Nd7 1 0.203 0.904 0.066 1.0
Nd Nd8 1 0.838 0.137 0.934 1.0
Si Si9 1 0.261 0.407 0.650 1.0
Si Si10 1 0.757 0.612 0.350 1.0
Si Si11 1 0.593 0.243 0.854 1.0
Si Si12 1 0.388 0.739 0.146 1.0
O O13 1 0.000 0.000 0.000 1.0
O O14 1 0.543 0.719 0.754 1.0
O O15 1 0.965 0.789 0.246 1.0
O O16 1 0.281 0.035 0.824 1.0
O O17 1 0.211 0.457 0.176 1.0
O O18 1 0.865 0.586 0.491 1.0
O O19 1 0.096 0.375 0.509 1.0
O O20 1 0.414 0.904 0.279 1.0
O O21 1 0.625 0.135 0.721 1.0
O O22 1 0.350 0.322 0.568 1.0
O O23 1 0.754 0.782 0.432 1.0
O O24 1 0.678 0.246 0.029 1.0
O O25 1 0.218 0.650 0.971 1.0
O O26 1 0.460 0.317 0.236 1.0
O O27 1 0.081 0.224 0.764 1.0
O O28 1 0.683 0.919 0.143 1.0
O O29 1 0.776 0.540 0.857 1.0
[/CIF]
| false |
Sr2LuUO6 | 7.125285 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.087
_cell_length_b 6.087
_cell_length_c 6.087
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LuUO6
_chemical_formula_sum 'Sr2 Lu1 U1 O6'
_cell_volume 159.460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.750 0.750 0.750 1.0
Sr Sr1 1 0.250 0.250 0.250 1.0
Lu Lu2 1 0.000 0.000 0.000 1.0
U U3 1 0.500 0.500 0.500 1.0
O O4 1 0.748 0.748 0.252 1.0
O O5 1 0.252 0.252 0.748 1.0
O O6 1 0.748 0.252 0.748 1.0
O O7 1 0.252 0.748 0.252 1.0
O O8 1 0.252 0.748 0.748 1.0
O O9 1 0.748 0.252 0.252 1.0
[/CIF]
| false |
SnPO3 | 3.359909 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.354
_cell_length_b 7.354
_cell_length_c 4.858
_cell_angle_alpha 75.534
_cell_angle_beta 75.534
_cell_angle_gamma 120.577
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPO3
_chemical_formula_sum 'Sn2 P2 O6'
_cell_volume 195.397
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.410 0.685 0.658 1.0
Sn Sn1 1 0.685 0.410 0.158 1.0
P P2 1 0.784 0.062 0.858 1.0
P P3 1 0.062 0.784 0.358 1.0
O O4 1 0.636 0.020 0.667 1.0
O O5 1 0.020 0.636 0.167 1.0
O O6 1 0.845 0.279 0.919 1.0
O O7 1 0.279 0.845 0.419 1.0
O O8 1 0.670 0.833 0.162 1.0
O O9 1 0.833 0.670 0.662 1.0
[/CIF]
| false |
NaCeV4O12 | 4.425277 | Amm2 | 38 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.286
_cell_length_b 5.286
_cell_length_c 7.511
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 92.350
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCeV4O12
_chemical_formula_sum 'Na1 Ce1 V4 O12'
_cell_volume 209.708
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.008 0.992 0.500 1.0
Ce Ce1 1 0.494 0.506 0.000 1.0
V V2 1 0.493 0.015 0.257 1.0
V V3 1 0.493 0.015 0.743 1.0
V V4 1 0.985 0.507 0.743 1.0
V V5 1 0.985 0.507 0.257 1.0
O O6 1 0.296 0.288 0.243 1.0
O O7 1 0.712 0.704 0.243 1.0
O O8 1 0.712 0.704 0.757 1.0
O O9 1 0.296 0.288 0.757 1.0
O O10 1 0.232 0.768 0.205 1.0
O O11 1 0.790 0.210 0.288 1.0
O O12 1 0.790 0.210 0.712 1.0
O O13 1 0.232 0.768 0.795 1.0
O O14 1 0.545 0.051 0.000 1.0
O O15 1 0.453 0.973 0.500 1.0
O O16 1 0.949 0.455 0.000 1.0
O O17 1 0.027 0.547 0.500 1.0
[/CIF]
| false |
Y2Si3(SnO4)3 | 4.876032 | Ia-3d | 230 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.276
_cell_length_b 11.276
_cell_length_c 11.276
_cell_angle_alpha 109.471
_cell_angle_beta 109.471
_cell_angle_gamma 109.471
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Si3(SnO4)3
_chemical_formula_sum 'Y8 Si12 Sn12 O48'
_cell_volume 1103.646
_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
Y Y0 1 0.000 0.000 0.500 1.0
Y Y1 1 0.000 0.000 0.000 1.0
Y Y2 1 0.500 0.000 0.000 1.0
Y Y3 1 0.000 0.500 0.000 1.0
Y Y4 1 0.500 0.500 0.000 1.0
Y Y5 1 0.000 0.500 0.500 1.0
Y Y6 1 0.500 0.000 0.500 1.0
Y Y7 1 0.500 0.500 0.500 1.0
Si Si8 1 0.125 0.875 0.250 1.0
Si Si9 1 0.250 0.125 0.875 1.0
Si Si10 1 0.750 0.375 0.625 1.0
Si Si11 1 0.625 0.375 0.250 1.0
Si Si12 1 0.625 0.750 0.375 1.0
Si Si13 1 0.375 0.625 0.750 1.0
Si Si14 1 0.125 0.750 0.875 1.0
Si Si15 1 0.750 0.875 0.125 1.0
Si Si16 1 0.875 0.250 0.125 1.0
Si Si17 1 0.375 0.250 0.625 1.0
Si Si18 1 0.250 0.625 0.375 1.0
Si Si19 1 0.875 0.125 0.750 1.0
Sn Sn20 1 0.875 0.625 0.250 1.0
Sn Sn21 1 0.625 0.250 0.875 1.0
Sn Sn22 1 0.875 0.750 0.625 1.0
Sn Sn23 1 0.750 0.625 0.875 1.0
Sn Sn24 1 0.250 0.875 0.625 1.0
Sn Sn25 1 0.625 0.875 0.750 1.0
Sn Sn26 1 0.125 0.375 0.750 1.0
Sn Sn27 1 0.375 0.750 0.125 1.0
Sn Sn28 1 0.125 0.250 0.375 1.0
Sn Sn29 1 0.250 0.375 0.125 1.0
Sn Sn30 1 0.750 0.125 0.375 1.0
Sn Sn31 1 0.375 0.125 0.250 1.0
O O32 1 0.498 0.383 0.291 1.0
O O33 1 0.293 0.885 0.002 1.0
O O34 1 0.615 0.908 0.117 1.0
O O35 1 0.592 0.207 0.209 1.0
O O36 1 0.117 0.002 0.209 1.0
O O37 1 0.207 0.209 0.592 1.0
O O38 1 0.207 0.498 0.615 1.0
O O39 1 0.209 0.592 0.207 1.0
O O40 1 0.383 0.592 0.885 1.0
O O41 1 0.908 0.291 0.293 1.0
O O42 1 0.291 0.293 0.908 1.0
O O43 1 0.209 0.117 0.002 1.0
O O44 1 0.498 0.615 0.207 1.0
O O45 1 0.885 0.383 0.592 1.0
O O46 1 0.002 0.209 0.117 1.0
O O47 1 0.615 0.207 0.498 1.0
O O48 1 0.592 0.885 0.383 1.0
O O49 1 0.002 0.293 0.885 1.0
O O50 1 0.908 0.117 0.615 1.0
O O51 1 0.617 0.408 0.115 1.0
O O52 1 0.383 0.291 0.498 1.0
O O53 1 0.291 0.498 0.383 1.0
O O54 1 0.885 0.002 0.293 1.0
O O55 1 0.293 0.908 0.291 1.0
O O56 1 0.502 0.617 0.709 1.0
O O57 1 0.707 0.115 0.998 1.0
O O58 1 0.385 0.092 0.883 1.0
O O59 1 0.408 0.793 0.791 1.0
O O60 1 0.883 0.998 0.791 1.0
O O61 1 0.793 0.791 0.408 1.0
O O62 1 0.793 0.502 0.385 1.0
O O63 1 0.791 0.408 0.793 1.0
O O64 1 0.707 0.092 0.709 1.0
O O65 1 0.115 0.998 0.707 1.0
O O66 1 0.709 0.502 0.617 1.0
O O67 1 0.617 0.709 0.502 1.0
O O68 1 0.883 0.385 0.092 1.0
O O69 1 0.092 0.883 0.385 1.0
O O70 1 0.998 0.707 0.115 1.0
O O71 1 0.408 0.115 0.617 1.0
O O72 1 0.385 0.793 0.502 1.0
O O73 1 0.998 0.791 0.883 1.0
O O74 1 0.115 0.617 0.408 1.0
O O75 1 0.502 0.385 0.793 1.0
O O76 1 0.791 0.883 0.998 1.0
O O77 1 0.709 0.707 0.092 1.0
O O78 1 0.092 0.709 0.707 1.0
O O79 1 0.117 0.615 0.908 1.0
[/CIF]
| true |
AgO | 6.324174 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.583
_cell_length_b 3.583
_cell_length_c 3.583
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO
_chemical_formula_sum 'Ag1 O1'
_cell_volume 32.524
_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
Ag Ag0 1 0.000 0.000 0.000 1.0
O O1 1 0.750 0.750 0.750 1.0
[/CIF]
| false |
SrCaEuFeO6 | 5.433014 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.714
_cell_length_b 5.714
_cell_length_c 5.714
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaEuFeO6
_chemical_formula_sum 'Sr1 Ca1 Eu1 Fe1 O6'
_cell_volume 131.884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.250 0.250 0.250 1.0
Ca Ca1 1 0.000 0.000 0.000 1.0
Eu Eu2 1 0.750 0.750 0.750 1.0
Fe Fe3 1 0.500 0.500 0.500 1.0
O O4 1 0.730 0.270 0.270 1.0
O O5 1 0.270 0.730 0.730 1.0
O O6 1 0.730 0.270 0.730 1.0
O O7 1 0.270 0.730 0.270 1.0
O O8 1 0.730 0.730 0.270 1.0
O O9 1 0.270 0.270 0.730 1.0
[/CIF]
| false |
LaCrCuO6 | 4.275258 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.637
_cell_length_b 4.733
_cell_length_c 6.920
_cell_angle_alpha 76.111
_cell_angle_beta 74.120
_cell_angle_gamma 70.869
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCrCuO6
_chemical_formula_sum 'La1 Cr1 Cu1 O6'
_cell_volume 136.115
_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 0.755 0.164 0.767 1.0
Cr Cr1 1 0.521 0.043 0.332 1.0
Cu Cu2 1 0.999 0.485 0.028 1.0
O O3 1 0.754 0.638 0.844 1.0
O O4 1 0.330 0.856 0.529 1.0
O O5 1 0.722 0.198 0.421 1.0
O O6 1 0.773 0.826 0.161 1.0
O O7 1 0.206 0.200 0.870 1.0
O O8 1 0.282 0.330 0.206 1.0
[/CIF]
| false |
Li9Mn2Co5O16 | 4.150241 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.983
_cell_length_b 5.107
_cell_length_c 19.687
_cell_angle_alpha 91.596
_cell_angle_beta 93.220
_cell_angle_gamma 104.773
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li9Mn2Co5O16
_chemical_formula_sum 'Li9 Mn2 Co5 O16'
_cell_volume 289.278
_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 0.329 0.574 0.064 1.0
Li Li1 1 0.937 0.687 0.187 1.0
Li Li2 1 0.562 0.812 0.314 1.0
Li Li3 1 0.190 0.936 0.439 1.0
Li Li4 1 0.813 0.066 0.563 1.0
Li Li5 1 0.443 0.183 0.689 1.0
Li Li6 1 0.060 0.302 0.813 1.0
Li Li7 1 0.656 0.427 0.930 1.0
Li Li8 1 0.394 0.892 0.874 1.0
Mn Mn9 1 0.001 0.002 0.995 1.0
Mn Mn10 1 0.250 0.253 0.251 1.0
Co Co11 1 0.613 0.116 0.125 1.0
Co Co12 1 0.878 0.377 0.378 1.0
Co Co13 1 0.502 0.502 0.501 1.0
Co Co14 1 0.130 0.622 0.627 1.0
Co Co15 1 0.757 0.753 0.754 1.0
O O16 1 0.625 0.245 0.031 1.0
O O17 1 0.255 0.385 0.157 1.0
O O18 1 0.940 0.520 0.285 1.0
O O19 1 0.518 0.637 0.411 1.0
O O20 1 0.183 0.761 0.534 1.0
O O21 1 0.769 0.882 0.661 1.0
O O22 1 0.423 0.005 0.777 1.0
O O23 1 0.037 0.159 0.912 1.0
O O24 1 0.976 0.862 0.091 1.0
O O25 1 0.555 0.980 0.216 1.0
O O26 1 0.232 0.113 0.342 1.0
O O27 1 0.817 0.239 0.468 1.0
O O28 1 0.485 0.361 0.591 1.0
O O29 1 0.069 0.488 0.716 1.0
O O30 1 0.717 0.600 0.832 1.0
O O31 1 0.386 0.760 0.972 1.0
[/CIF]
| false |
Co3P6WO24 | 3.198257 | R3 | 146 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.904
_cell_length_b 8.904
_cell_length_c 8.904
_cell_angle_alpha 58.591
_cell_angle_beta 58.591
_cell_angle_gamma 58.591
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3P6WO24
_chemical_formula_sum 'Co3 P6 W1 O24'
_cell_volume 483.100
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.858 0.858 0.858 1.0
Co Co1 1 0.642 0.642 0.642 1.0
Co Co2 1 0.359 0.359 0.359 1.0
P P3 1 0.251 0.537 0.966 1.0
P P4 1 0.966 0.251 0.537 1.0
P P5 1 0.537 0.966 0.251 1.0
P P6 1 0.469 0.034 0.745 1.0
P P7 1 0.034 0.745 0.469 1.0
P P8 1 0.745 0.469 0.034 1.0
W W9 1 0.141 0.141 0.141 1.0
O O10 1 0.727 0.490 0.861 1.0
O O11 1 0.490 0.861 0.727 1.0
O O12 1 0.081 0.714 0.933 1.0
O O13 1 0.861 0.727 0.490 1.0
O O14 1 0.423 0.556 0.787 1.0
O O15 1 0.216 0.362 0.002 1.0
O O16 1 0.933 0.081 0.714 1.0
O O17 1 0.787 0.423 0.556 1.0
O O18 1 0.556 0.787 0.423 1.0
O O19 1 0.634 0.003 0.781 1.0
O O20 1 0.286 0.066 0.925 1.0
O O21 1 0.003 0.781 0.634 1.0
O O22 1 0.002 0.216 0.362 1.0
O O23 1 0.714 0.933 0.081 1.0
O O24 1 0.362 0.002 0.216 1.0
O O25 1 0.435 0.211 0.579 1.0
O O26 1 0.211 0.579 0.435 1.0
O O27 1 0.066 0.925 0.286 1.0
O O28 1 0.781 0.634 0.003 1.0
O O29 1 0.579 0.435 0.211 1.0
O O30 1 0.135 0.280 0.507 1.0
O O31 1 0.925 0.286 0.066 1.0
O O32 1 0.507 0.135 0.280 1.0
O O33 1 0.280 0.507 0.135 1.0
[/CIF]
| false |
MgAu5 | 16.013479 | P-62m | 189 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.026
_cell_length_b 5.026
_cell_length_c 4.783
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAu5
_chemical_formula_sum 'Mg1 Au5'
_cell_volume 104.644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.000 0.000 0.500 1.0
Au Au1 1 0.333 0.667 0.500 1.0
Au Au2 1 0.000 0.671 0.000 1.0
Au Au3 1 0.671 0.000 0.000 1.0
Au Au4 1 0.329 0.329 0.000 1.0
Au Au5 1 0.667 0.333 0.500 1.0
[/CIF]
| false |
Sc2AgPb | 0.512416 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.479
_cell_length_b 12.479
_cell_length_c 12.479
_cell_angle_alpha 127.195
_cell_angle_beta 117.173
_cell_angle_gamma 86.490
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2AgPb
_chemical_formula_sum 'Sc2 Ag1 Pb1'
_cell_volume 1312.381
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.000 0.255 0.255 1.0
Sc Sc1 1 0.000 0.745 0.745 1.0
Ag Ag2 1 0.000 0.000 0.000 1.0
Pb Pb3 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
Ba(Cu2As)2 | 7.038501 | R-3m | 166 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.228
_cell_length_b 4.228
_cell_length_c 8.604
_cell_angle_alpha 75.778
_cell_angle_beta 75.778
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Cu2As)2
_chemical_formula_sum 'Ba1 Cu4 As2'
_cell_volume 127.718
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.000 0.000 0.000 1.0
Cu Cu1 1 0.443 0.443 0.670 1.0
Cu Cu2 1 0.144 0.144 0.567 1.0
Cu Cu3 1 0.557 0.557 0.330 1.0
Cu Cu4 1 0.856 0.856 0.433 1.0
As As5 1 0.244 0.244 0.269 1.0
As As6 1 0.756 0.756 0.731 1.0
[/CIF]
| false |
RbIO3 | 2.355551 | Cm | 8 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.534
_cell_length_b 6.955
_cell_length_c 5.467
_cell_angle_alpha 71.205
_cell_angle_beta 133.551
_cell_angle_gamma 117.880
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbIO3
_chemical_formula_sum 'Rb1 I1 O3'
_cell_volume 183.547
_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 0.831 0.416 0.000 1.0
I I1 1 0.974 0.997 0.000 1.0
O O2 1 0.344 0.495 0.000 1.0
O O3 1 0.095 0.450 0.723 1.0
O O4 1 0.372 0.450 0.277 1.0
[/CIF]
| false |
HfNpO3 | 10.996944 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.121
_cell_length_b 4.121
_cell_length_c 4.121
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNpO3
_chemical_formula_sum 'Hf1 Np1 O3'
_cell_volume 69.987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.500 0.500 0.500 1.0
Np Np1 1 0.000 0.000 0.000 1.0
O O2 1 0.500 0.500 0.000 1.0
O O3 1 0.500 0.000 0.500 1.0
O O4 1 0.000 0.500 0.500 1.0
[/CIF]
| false |
CaYCd2 | 0.383014 | Immm | 71 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.951
_cell_length_b 12.951
_cell_length_c 12.951
_cell_angle_alpha 120.270
_cell_angle_beta 119.914
_cell_angle_gamma 89.841
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYCd2
_chemical_formula_sum 'Ca1 Y1 Cd2'
_cell_volume 1533.907
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.000 0.000 0.000 1.0
Y Y1 1 0.000 0.500 0.500 1.0
Cd Cd2 1 0.000 0.256 0.256 1.0
Cd Cd3 1 0.000 0.744 0.744 1.0
[/CIF]
| false |
Li5Mn2P2(CO7)2 | 2.683889 | Pm | 6 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.632
_cell_length_b 5.026
_cell_length_c 8.462
_cell_angle_alpha 85.502
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2P2(CO7)2
_chemical_formula_sum 'Li5 Mn2 P2 C2 O14'
_cell_volume 281.228
_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 0.277 0.246 0.263 1.0
Li Li1 1 0.723 0.246 0.263 1.0
Li Li2 1 0.776 0.752 0.734 1.0
Li Li3 1 0.224 0.752 0.734 1.0
Li Li4 1 0.000 0.234 0.903 1.0
Mn Mn5 1 0.000 0.785 0.342 1.0
Mn Mn6 1 0.500 0.213 0.665 1.0
P P7 1 0.500 0.735 0.419 1.0
P P8 1 0.000 0.277 0.588 1.0
C C9 1 0.000 0.704 0.037 1.0
C C10 1 0.500 0.290 0.953 1.0
O O11 1 0.000 0.950 0.069 1.0
O O12 1 0.500 0.327 0.099 1.0
O O13 1 0.000 0.516 0.152 1.0
O O14 1 0.312 0.838 0.327 1.0
O O15 1 0.688 0.838 0.327 1.0
O O16 1 0.000 0.187 0.418 1.0
O O17 1 0.500 0.418 0.442 1.0
O O18 1 0.000 0.589 0.577 1.0
O O19 1 0.500 0.832 0.591 1.0
O O20 1 0.182 0.169 0.689 1.0
O O21 1 0.818 0.169 0.689 1.0
O O22 1 0.500 0.486 0.840 1.0
O O23 1 0.000 0.637 0.891 1.0
O O24 1 0.500 0.055 0.897 1.0
[/CIF]
| false |
Sr2SmSbO6 | 5.871265 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.012
_cell_length_b 6.012
_cell_length_c 6.012
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2SmSbO6
_chemical_formula_sum 'Sr2 Sm1 Sb1 O6'
_cell_volume 153.675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.250 0.250 0.250 1.0
Sr Sr1 1 0.750 0.750 0.750 1.0
Sm Sm2 1 0.500 0.500 0.500 1.0
Sb Sb3 1 0.000 0.000 0.000 1.0
O O4 1 0.765 0.235 0.235 1.0
O O5 1 0.235 0.765 0.765 1.0
O O6 1 0.765 0.235 0.765 1.0
O O7 1 0.235 0.765 0.235 1.0
O O8 1 0.765 0.765 0.235 1.0
O O9 1 0.235 0.235 0.765 1.0
[/CIF]
| false |
SrAl2P2(O4F)2 | 3.463726 | P2_12_12_1 | 19 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.729
_cell_length_b 12.141
_cell_length_c 12.343
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAl2P2(O4F)2
_chemical_formula_sum 'Sr4 Al8 P8 O32 F8'
_cell_volume 708.609
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.248 0.995 0.736 1.0
Sr Sr1 1 0.748 0.505 0.264 1.0
Sr Sr2 1 0.752 0.495 0.764 1.0
Sr Sr3 1 0.252 0.005 0.236 1.0
Al Al4 1 0.997 0.357 0.003 1.0
Al Al5 1 0.253 0.251 0.393 1.0
Al Al6 1 0.753 0.249 0.607 1.0
Al Al7 1 0.747 0.751 0.107 1.0
Al Al8 1 0.247 0.749 0.893 1.0
Al Al9 1 0.497 0.143 0.997 1.0
Al Al10 1 0.003 0.857 0.497 1.0
Al Al11 1 0.503 0.643 0.503 1.0
P P12 1 0.523 0.035 0.499 1.0
P P13 1 0.254 0.259 0.783 1.0
P P14 1 0.754 0.241 0.217 1.0
P P15 1 0.246 0.741 0.283 1.0
P P16 1 0.746 0.759 0.717 1.0
P P17 1 0.977 0.965 0.999 1.0
P P18 1 0.477 0.535 0.001 1.0
P P19 1 0.023 0.465 0.501 1.0
O O20 1 0.850 0.340 0.145 1.0
O O21 1 0.592 0.606 0.096 1.0
O O22 1 0.908 0.394 0.596 1.0
O O23 1 0.408 0.106 0.404 1.0
O O24 1 0.969 0.706 0.793 1.0
O O25 1 0.469 0.794 0.207 1.0
O O26 1 0.031 0.206 0.707 1.0
O O27 1 0.531 0.294 0.293 1.0
O O28 1 0.868 0.857 0.649 1.0
O O29 1 0.368 0.643 0.351 1.0
O O30 1 0.132 0.357 0.851 1.0
O O31 1 0.632 0.143 0.149 1.0
O O32 1 0.150 0.840 0.355 1.0
O O33 1 0.650 0.660 0.645 1.0
O O34 1 0.092 0.894 0.904 1.0
O O35 1 0.097 0.396 0.398 1.0
O O36 1 0.403 0.604 0.898 1.0
O O37 1 0.903 0.896 0.102 1.0
O O38 1 0.597 0.104 0.602 1.0
O O39 1 0.277 0.528 0.547 1.0
O O40 1 0.209 0.046 0.040 1.0
O O41 1 0.709 0.454 0.960 1.0
O O42 1 0.791 0.546 0.460 1.0
O O43 1 0.291 0.954 0.540 1.0
O O44 1 0.010 0.195 0.282 1.0
O O45 1 0.510 0.305 0.718 1.0
O O46 1 0.990 0.695 0.218 1.0
O O47 1 0.490 0.805 0.782 1.0
O O48 1 0.223 0.472 0.047 1.0
O O49 1 0.723 0.028 0.953 1.0
O O50 1 0.777 0.972 0.453 1.0
O O51 1 0.350 0.160 0.855 1.0
F F52 1 0.487 0.292 0.505 1.0
F F53 1 0.987 0.208 0.495 1.0
F F54 1 0.513 0.792 0.995 1.0
F F55 1 0.013 0.708 0.005 1.0
F F56 1 0.279 0.260 0.039 1.0
F F57 1 0.779 0.240 0.961 1.0
F F58 1 0.721 0.760 0.461 1.0
F F59 1 0.221 0.740 0.539 1.0
[/CIF]
| true |
SrZnSb2 | 5.76747 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.432
_cell_length_b 4.468
_cell_length_c 11.530
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnSb2
_chemical_formula_sum 'Sr2 Zn2 Sb4'
_cell_volume 228.345
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.250 0.250 0.002 1.0
Sb Sb1 1 0.750 0.750 0.998 1.0
Sb Sb2 1 0.250 0.750 0.646 1.0
Sb Sb3 1 0.750 0.250 0.354 1.0
Sr Sr4 1 0.250 0.750 0.232 1.0
Sr Sr5 1 0.750 0.250 0.768 1.0
Zn Zn6 1 0.250 0.250 0.500 1.0
Zn Zn7 1 0.750 0.750 0.500 1.0
[/CIF]
| false |
Ho5P12Ru19 | 9.770438 | P-62m | 189 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.426
_cell_length_b 12.426
_cell_length_c 3.961
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5P12Ru19
_chemical_formula_sum 'Ho5 P12 Ru19'
_cell_volume 529.694
_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 0.000 0.183 0.500 1.0
Ho Ho1 1 0.817 0.817 0.500 1.0
Ho Ho2 1 0.183 1.000 0.500 1.0
Ho Ho3 1 0.667 0.333 0.000 1.0
Ho Ho4 1 0.333 0.667 0.000 1.0
P P5 1 1.000 0.815 0.000 1.0
P P6 1 0.185 0.185 0.000 1.0
P P7 1 0.815 0.000 0.000 1.0
P P8 1 0.694 0.172 0.500 1.0
P P9 1 0.828 0.523 0.500 1.0
P P10 1 0.477 0.306 0.500 1.0
P P11 1 0.172 0.694 0.500 1.0
P P12 1 0.523 0.828 0.500 1.0
P P13 1 0.306 0.477 0.500 1.0
P P14 1 0.000 0.372 0.000 1.0
P P15 1 0.628 0.628 0.000 1.0
P P16 1 0.372 1.000 0.000 1.0
Ru Ru17 1 1.000 0.554 0.000 1.0
Ru Ru18 1 0.446 0.446 0.000 1.0
Ru Ru19 1 0.554 0.000 0.000 1.0
Ru Ru20 1 1.000 0.717 0.500 1.0
Ru Ru21 1 0.283 0.283 0.500 1.0
Ru Ru22 1 0.717 0.000 0.500 1.0
Ru Ru23 1 0.808 0.185 0.000 1.0
Ru Ru24 1 0.815 0.623 0.000 1.0
Ru Ru25 1 0.377 0.192 0.000 1.0
Ru Ru26 1 0.185 0.808 0.000 1.0
Ru Ru27 1 0.623 0.815 0.000 1.0
Ru Ru28 1 0.192 0.377 0.000 1.0
Ru Ru29 1 0.874 0.367 0.500 1.0
Ru Ru30 1 0.633 0.507 0.500 1.0
Ru Ru31 1 0.493 0.126 0.500 1.0
Ru Ru32 1 0.367 0.874 0.500 1.0
Ru Ru33 1 0.507 0.633 0.500 1.0
Ru Ru34 1 0.126 0.493 0.500 1.0
Ru Ru35 1 1.000 1.000 0.000 1.0
[/CIF]
| false |
Gd2S2O | 6.554645 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.928
_cell_length_b 6.999
_cell_length_c 8.355
_cell_angle_alpha 90.000
_cell_angle_beta 99.223
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2S2O
_chemical_formula_sum 'Gd8 S8 O4'
_cell_volume 399.898
_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
Gd Gd0 1 0.249 0.446 0.862 1.0
Gd Gd1 1 0.751 0.554 0.138 1.0
Gd Gd2 1 0.183 0.360 0.422 1.0
Gd Gd3 1 0.683 0.140 0.422 1.0
Gd Gd4 1 0.749 0.054 0.862 1.0
Gd Gd5 1 0.251 0.946 0.138 1.0
Gd Gd6 1 0.817 0.640 0.578 1.0
Gd Gd7 1 0.317 0.860 0.578 1.0
S S8 1 0.570 0.361 0.679 1.0
S S9 1 0.930 0.861 0.321 1.0
S S10 1 0.530 0.224 0.078 1.0
S S11 1 0.470 0.776 0.922 1.0
S S12 1 0.070 0.139 0.679 1.0
S S13 1 0.030 0.276 0.078 1.0
S S14 1 0.970 0.724 0.922 1.0
S S15 1 0.430 0.639 0.321 1.0
O O16 1 0.649 0.913 0.617 1.0
O O17 1 0.851 0.413 0.383 1.0
O O18 1 0.149 0.587 0.617 1.0
O O19 1 0.351 0.087 0.383 1.0
[/CIF]
| false |
FeSbSe | 7.911724 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.093
_cell_length_b 6.201
_cell_length_c 6.209
_cell_angle_alpha 113.352
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSbSe
_chemical_formula_sum 'Fe4 Sb4 Se4'
_cell_volume 215.395
_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 0.509 0.710 0.202 1.0
Fe Fe1 1 0.009 0.290 0.298 1.0
Fe Fe2 1 0.491 0.290 0.798 1.0
Fe Fe3 1 0.991 0.710 0.702 1.0
Sb Sb4 1 0.138 0.857 0.125 1.0
Sb Sb5 1 0.638 0.143 0.375 1.0
Sb Sb6 1 0.862 0.143 0.875 1.0
Sb Sb7 1 0.362 0.857 0.625 1.0
Se Se8 1 0.862 0.646 0.328 1.0
Se Se9 1 0.362 0.354 0.172 1.0
Se Se10 1 0.138 0.354 0.672 1.0
Se Se11 1 0.638 0.646 0.828 1.0
[/CIF]
| false |
CSe2 | 2.789352 | Cmce | 64 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.660
_cell_length_b 4.660
_cell_length_c 9.463
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 100.011
_symmetry_Int_Tables_number 1
_chemical_formula_structural CSe2
_chemical_formula_sum 'C2 Se4'
_cell_volume 202.324
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.500 0.500 0.500 1.0
C C1 1 0.000 0.000 0.000 1.0
Se Se2 1 0.288 0.288 0.621 1.0
Se Se3 1 0.712 0.712 0.379 1.0
Se Se4 1 0.212 0.212 0.121 1.0
Se Se5 1 0.788 0.788 0.879 1.0
[/CIF]
| false |
Ba2CaI6 | 3.842937 | P321 | 150 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.342
_cell_length_b 14.342
_cell_length_c 7.831
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CaI6
_chemical_formula_sum 'Ba6 Ca3 I18'
_cell_volume 1395.030
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.000 0.637 0.000 1.0
Ba Ba1 1 0.000 0.305 0.500 1.0
Ba Ba2 1 0.363 0.363 0.000 1.0
Ba Ba3 1 0.305 0.000 0.500 1.0
Ba Ba4 1 0.695 0.695 0.500 1.0
Ba Ba5 1 0.637 0.000 0.000 1.0
Ca Ca6 1 0.333 0.667 0.492 1.0
Ca Ca7 1 0.000 0.000 0.000 1.0
Ca Ca8 1 0.667 0.333 0.508 1.0
I I9 1 0.085 0.876 0.771 1.0
I I10 1 0.234 0.773 0.252 1.0
I I11 1 0.131 0.543 0.736 1.0
I I12 1 0.412 0.869 0.736 1.0
I I13 1 0.227 0.461 0.252 1.0
I I14 1 0.124 0.209 0.771 1.0
I I15 1 0.539 0.766 0.252 1.0
I I16 1 0.209 0.124 0.229 1.0
I I17 1 0.457 0.588 0.736 1.0
I I18 1 0.791 0.915 0.771 1.0
I I19 1 0.461 0.227 0.748 1.0
I I20 1 0.588 0.457 0.264 1.0
I I21 1 0.543 0.131 0.264 1.0
I I22 1 0.766 0.539 0.748 1.0
I I23 1 0.915 0.791 0.229 1.0
I I24 1 0.773 0.234 0.748 1.0
I I25 1 0.869 0.412 0.264 1.0
I I26 1 0.876 0.085 0.229 1.0
[/CIF]
| false |
YbCdHg2 | 12.566178 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.044
_cell_length_b 5.044
_cell_length_c 5.044
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCdHg2
_chemical_formula_sum 'Yb1 Cd1 Hg2'
_cell_volume 90.734
_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 0.750 0.750 0.750 1.0
Cd Cd1 1 0.250 0.250 0.250 1.0
Hg Hg2 1 0.000 0.000 0.000 1.0
Hg Hg3 1 0.500 0.500 0.500 1.0
[/CIF]
| false |
Na4MgNbSi2PO12 | 3.038267 | Cc | 9 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.073
_cell_length_b 9.085
_cell_length_c 9.085
_cell_angle_alpha 60.491
_cell_angle_beta 60.277
_cell_angle_gamma 60.277
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4MgNbSi2PO12
_chemical_formula_sum 'Na8 Mg2 Nb2 Si4 P2 O24'
_cell_volume 533.761
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.353 0.355 0.346 1.0
Mg Mg1 1 0.853 0.846 0.855 1.0
Na Na2 1 0.618 0.232 0.896 1.0
Na Na3 1 0.228 0.879 0.620 1.0
Na Na4 1 0.887 0.628 0.220 1.0
Na Na5 1 0.728 0.120 0.379 1.0
Na Na6 1 0.118 0.396 0.732 1.0
Na Na7 1 0.387 0.720 0.128 1.0
Na Na8 1 0.491 0.500 0.486 1.0
Na Na9 1 0.991 0.986 0.000 1.0
Nb Nb10 1 0.650 0.646 0.646 1.0
Nb Nb11 1 0.150 0.146 0.146 1.0
O O12 1 0.122 0.284 0.519 1.0
O O13 1 0.281 0.521 0.131 1.0
O O14 1 0.515 0.127 0.293 1.0
O O15 1 0.781 0.631 0.021 1.0
O O16 1 0.622 0.019 0.784 1.0
O O17 1 0.015 0.793 0.627 1.0
O O18 1 0.860 0.724 0.496 1.0
O O19 1 0.723 0.497 0.859 1.0
O O20 1 0.494 0.868 0.724 1.0
O O21 1 0.223 0.359 0.997 1.0
O O22 1 0.360 0.996 0.224 1.0
O O23 1 0.994 0.224 0.368 1.0
O O24 1 0.227 0.580 0.432 1.0
O O25 1 0.588 0.418 0.233 1.0
O O26 1 0.420 0.213 0.599 1.0
O O27 1 0.088 0.733 0.918 1.0
O O28 1 0.727 0.932 0.080 1.0
O O29 1 0.920 0.099 0.713 1.0
O O30 1 0.786 0.427 0.550 1.0
O O31 1 0.436 0.556 0.773 1.0
O O32 1 0.560 0.772 0.432 1.0
O O33 1 0.936 0.273 0.056 1.0
O O34 1 0.286 0.050 0.927 1.0
O O35 1 0.060 0.932 0.272 1.0
P P36 1 0.961 0.254 0.542 1.0
P P37 1 0.461 0.042 0.754 1.0
Si Si38 1 0.252 0.550 0.958 1.0
Si Si39 1 0.549 0.960 0.253 1.0
Si Si40 1 0.752 0.458 0.050 1.0
Si Si41 1 0.049 0.753 0.460 1.0
[/CIF]
| false |
CaCu2(NiO4)2 | 4.167261 | P2_1/c | 14 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.504
_cell_length_b 6.396
_cell_length_c 12.120
_cell_angle_alpha 85.961
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCu2(NiO4)2
_chemical_formula_sum 'Ca4 Cu8 Ni8 O32'
_cell_volume 657.563
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.179 0.170 0.016 1.0
Ca Ca1 1 0.821 0.830 0.984 1.0
Ca Ca2 1 0.679 0.830 0.484 1.0
Ca Ca3 1 0.321 0.170 0.516 1.0
Cu Cu4 1 0.194 0.731 0.882 1.0
Cu Cu5 1 0.039 0.415 0.641 1.0
Cu Cu6 1 0.961 0.585 0.359 1.0
Cu Cu7 1 0.806 0.269 0.118 1.0
Cu Cu8 1 0.306 0.731 0.382 1.0
Cu Cu9 1 0.461 0.415 0.141 1.0
Cu Cu10 1 0.694 0.269 0.618 1.0
Cu Cu11 1 0.539 0.585 0.859 1.0
Ni Ni12 1 0.476 0.081 0.826 1.0
Ni Ni13 1 0.024 0.081 0.326 1.0
Ni Ni14 1 0.102 0.615 0.136 1.0
Ni Ni15 1 0.976 0.919 0.674 1.0
Ni Ni16 1 0.898 0.385 0.864 1.0
Ni Ni17 1 0.602 0.385 0.364 1.0
Ni Ni18 1 0.398 0.615 0.636 1.0
Ni Ni19 1 0.524 0.919 0.174 1.0
O O20 1 0.213 0.989 0.380 1.0
O O21 1 0.977 0.686 0.601 1.0
O O22 1 0.599 0.185 0.480 1.0
O O23 1 0.099 0.815 0.020 1.0
O O24 1 0.287 0.989 0.880 1.0
O O25 1 0.787 0.011 0.620 1.0
O O26 1 0.105 0.140 0.651 1.0
O O27 1 0.900 0.531 0.119 1.0
O O28 1 0.600 0.531 0.619 1.0
O O29 1 0.852 0.357 0.716 1.0
O O30 1 0.352 0.643 0.784 1.0
O O31 1 0.100 0.469 0.881 1.0
O O32 1 0.895 0.860 0.349 1.0
O O33 1 0.512 0.845 0.314 1.0
O O34 1 0.231 0.473 0.581 1.0
O O35 1 0.269 0.473 0.081 1.0
O O36 1 0.012 0.155 0.186 1.0
O O37 1 0.400 0.469 0.381 1.0
O O38 1 0.488 0.155 0.686 1.0
O O39 1 0.401 0.815 0.520 1.0
O O40 1 0.523 0.686 0.101 1.0
O O41 1 0.148 0.643 0.284 1.0
O O42 1 0.713 0.011 0.120 1.0
O O43 1 0.395 0.140 0.151 1.0
O O44 1 0.901 0.185 0.980 1.0
O O45 1 0.731 0.527 0.919 1.0
O O46 1 0.023 0.314 0.399 1.0
O O47 1 0.477 0.314 0.899 1.0
O O48 1 0.605 0.860 0.849 1.0
O O49 1 0.769 0.527 0.419 1.0
O O50 1 0.648 0.357 0.216 1.0
O O51 1 0.988 0.845 0.814 1.0
[/CIF]
| false |
CaTbEuSbO6 | 6.430785 | F-43m | 216 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.922
_cell_length_b 5.922
_cell_length_c 5.922
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTbEuSbO6
_chemical_formula_sum 'Ca1 Tb1 Eu1 Sb1 O6'
_cell_volume 146.854
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.250 0.250 0.250 1.0
Tb Tb1 1 0.500 0.500 0.500 1.0
Eu Eu2 1 0.750 0.750 0.750 1.0
Sb Sb3 1 0.000 0.000 0.000 1.0
O O4 1 0.763 0.237 0.237 1.0
O O5 1 0.237 0.763 0.763 1.0
O O6 1 0.763 0.237 0.763 1.0
O O7 1 0.237 0.763 0.237 1.0
O O8 1 0.763 0.763 0.237 1.0
O O9 1 0.237 0.237 0.763 1.0
[/CIF]
| false |
Li4TiCo5O12 | 4.455733 | C2/m | 12 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.960
_cell_length_b 10.812
_cell_length_c 8.538
_cell_angle_alpha 113.248
_cell_angle_beta 90.022
_cell_angle_gamma 85.437
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4TiCo5O12
_chemical_formula_sum 'Li8 Ti2 Co10 O24'
_cell_volume 419.102
_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 0.040 0.745 0.201 1.0
Li Li1 1 0.532 0.747 0.706 1.0
Li Li2 1 0.461 0.255 0.956 1.0
Li Li3 1 0.968 0.253 0.459 1.0
Li Li4 1 0.532 0.747 0.041 1.0
Li Li5 1 0.039 0.745 0.544 1.0
Li Li6 1 0.968 0.253 0.794 1.0
Li Li7 1 0.460 0.255 0.299 1.0
Ti Ti8 1 0.997 0.001 0.000 1.0
Ti Ti9 1 0.503 0.999 0.500 1.0
Co Co10 1 0.750 0.500 0.750 1.0
Co Co11 1 0.250 0.500 0.250 1.0
Co Co12 1 0.250 0.500 0.915 1.0
Co Co13 1 0.750 0.500 0.416 1.0
Co Co14 1 0.750 0.500 0.084 1.0
Co Co15 1 0.250 0.500 0.585 1.0
Co Co16 1 0.000 1.000 0.666 1.0
Co Co17 1 0.500 0.000 0.167 1.0
Co Co18 1 0.500 0.000 0.834 1.0
Co Co19 1 0.000 1.000 0.333 1.0
O O20 1 0.404 0.601 0.801 1.0
O O21 1 0.910 0.599 0.300 1.0
O O22 1 0.590 0.401 0.200 1.0
O O23 1 0.097 0.399 0.699 1.0
O O24 1 0.824 0.107 0.553 1.0
O O25 1 0.323 0.106 0.053 1.0
O O26 1 0.177 0.894 0.447 1.0
O O27 1 0.676 0.893 0.947 1.0
O O28 1 0.311 0.105 0.723 1.0
O O29 1 0.809 0.107 0.225 1.0
O O30 1 0.189 0.895 0.118 1.0
O O31 1 0.691 0.893 0.618 1.0
O O32 1 0.809 0.107 0.882 1.0
O O33 1 0.311 0.105 0.382 1.0
O O34 1 0.691 0.893 0.275 1.0
O O35 1 0.189 0.895 0.777 1.0
O O36 1 0.125 0.389 0.011 1.0
O O37 1 0.600 0.400 0.531 1.0
O O38 1 0.600 0.400 0.869 1.0
O O39 1 0.125 0.388 0.378 1.0
O O40 1 0.375 0.612 0.122 1.0
O O41 1 0.900 0.600 0.631 1.0
O O42 1 0.901 0.600 0.969 1.0
O O43 1 0.375 0.611 0.489 1.0
[/CIF]
| false |
Ba2NbFeO6 | 6.009965 | P-3m1 | 164 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.879
_cell_length_b 5.879
_cell_length_c 14.383
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NbFeO6
_chemical_formula_sum 'Ba6 Nb3 Fe3 O18'
_cell_volume 430.528
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.000 0.000 0.750 1.0
Ba Ba1 1 0.000 0.000 0.250 1.0
Ba Ba2 1 0.667 0.333 0.905 1.0
Ba Ba3 1 0.333 0.667 0.095 1.0
Ba Ba4 1 0.667 0.333 0.602 1.0
Ba Ba5 1 0.333 0.667 0.398 1.0
Nb Nb6 1 0.000 0.000 0.500 1.0
Nb Nb7 1 0.667 0.333 0.156 1.0
Nb Nb8 1 0.333 0.667 0.844 1.0
Fe Fe9 1 0.000 0.000 0.000 1.0
Fe Fe10 1 0.667 0.333 0.349 1.0
Fe Fe11 1 0.333 0.667 0.651 1.0
O O12 1 0.029 0.514 0.751 1.0
O O13 1 0.486 0.971 0.751 1.0
O O14 1 0.486 0.514 0.751 1.0
O O15 1 0.971 0.486 0.249 1.0
O O16 1 0.514 0.029 0.249 1.0
O O17 1 0.514 0.486 0.249 1.0
O O18 1 0.666 0.833 0.918 1.0
O O19 1 0.167 0.334 0.918 1.0
O O20 1 0.167 0.833 0.918 1.0
O O21 1 0.334 0.167 0.082 1.0
O O22 1 0.833 0.666 0.082 1.0
O O23 1 0.833 0.167 0.082 1.0
O O24 1 0.674 0.837 0.581 1.0
O O25 1 0.163 0.326 0.581 1.0
O O26 1 0.163 0.837 0.581 1.0
O O27 1 0.326 0.163 0.419 1.0
O O28 1 0.837 0.674 0.419 1.0
O O29 1 0.837 0.163 0.419 1.0
[/CIF]
| false |
CsFeAgF6 | 4.284001 | Pnma | 62 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.586
_cell_length_b 7.721
_cell_length_c 10.868
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsFeAgF6
_chemical_formula_sum 'Cs4 Fe4 Ag4 F24'
_cell_volume 636.631
_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
Cs Cs0 1 0.984 0.250 0.375 1.0
Cs Cs1 1 0.484 0.250 0.125 1.0
Cs Cs2 1 0.016 0.750 0.625 1.0
Cs Cs3 1 0.516 0.750 0.875 1.0
Fe Fe4 1 0.500 0.000 0.500 1.0
Fe Fe5 1 0.000 0.500 0.000 1.0
Fe Fe6 1 0.500 0.500 0.500 1.0
Fe Fe7 1 0.000 0.000 0.000 1.0
Ag Ag8 1 0.796 0.250 0.743 1.0
Ag Ag9 1 0.296 0.250 0.757 1.0
Ag Ag10 1 0.204 0.750 0.257 1.0
Ag Ag11 1 0.704 0.750 0.243 1.0
F F12 1 0.552 0.250 0.824 1.0
F F13 1 0.052 0.250 0.676 1.0
F F14 1 0.448 0.750 0.176 1.0
F F15 1 0.948 0.750 0.324 1.0
F F16 1 0.942 0.250 0.017 1.0
F F17 1 0.442 0.250 0.483 1.0
F F18 1 0.058 0.750 0.983 1.0
F F19 1 0.558 0.750 0.517 1.0
F F20 1 0.630 0.007 0.345 1.0
F F21 1 0.130 0.493 0.155 1.0
F F22 1 0.370 0.507 0.655 1.0
F F23 1 0.870 0.993 0.845 1.0
F F24 1 0.370 0.993 0.655 1.0
F F25 1 0.870 0.507 0.845 1.0
F F26 1 0.630 0.493 0.345 1.0
F F27 1 0.130 0.007 0.155 1.0
F F28 1 0.719 0.051 0.586 1.0
F F29 1 0.219 0.449 0.914 1.0
F F30 1 0.281 0.551 0.414 1.0
F F31 1 0.781 0.949 0.086 1.0
F F32 1 0.281 0.949 0.414 1.0
F F33 1 0.781 0.551 0.086 1.0
F F34 1 0.719 0.449 0.586 1.0
F F35 1 0.219 0.051 0.914 1.0
[/CIF]
| false |
Rb2Mo(OF2)2 | 3.872006 | C2/c | 15 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.882
_cell_length_b 7.882
_cell_length_c 7.252
_cell_angle_alpha 89.592
_cell_angle_beta 89.592
_cell_angle_gamma 134.461
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Mo(OF2)2
_chemical_formula_sum 'Rb4 Mo2 O4 F8'
_cell_volume 321.530
_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 0.556 0.444 0.250 1.0
Rb Rb1 1 0.444 0.556 0.750 1.0
Rb Rb2 1 0.233 0.767 0.250 1.0
Rb Rb3 1 0.767 0.233 0.750 1.0
Mo Mo4 1 0.890 0.110 0.250 1.0
Mo Mo5 1 0.110 0.890 0.750 1.0
O O6 1 0.099 0.332 0.074 1.0
O O7 1 0.332 0.099 0.574 1.0
O O8 1 0.901 0.668 0.926 1.0
O O9 1 0.668 0.901 0.426 1.0
F F10 1 0.753 0.247 0.250 1.0
F F11 1 0.247 0.753 0.750 1.0
F F12 1 0.024 0.976 0.250 1.0
F F13 1 0.976 0.024 0.750 1.0
F F14 1 0.345 0.115 0.940 1.0
F F15 1 0.115 0.345 0.440 1.0
F F16 1 0.655 0.885 0.060 1.0
F F17 1 0.885 0.655 0.560 1.0
[/CIF]
| false |
YAgSe2 | 5.865911 | I4_1/amd | 141 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.358
_cell_length_b 7.358
_cell_length_c 7.358
_cell_angle_alpha 134.303
_cell_angle_beta 134.303
_cell_angle_gamma 66.615
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgSe2
_chemical_formula_sum 'Y2 Ag2 Se4'
_cell_volume 200.816
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.000 0.000 0.000 1.0
Y Y1 1 0.750 0.250 0.500 1.0
Ag Ag2 1 0.500 0.500 0.000 1.0
Ag Ag3 1 0.250 0.750 0.500 1.0
Se Se4 1 0.766 0.766 0.000 1.0
Se Se5 1 0.234 0.234 0.000 1.0
Se Se6 1 0.984 0.484 0.500 1.0
Se Se7 1 0.516 0.016 0.500 1.0
[/CIF]
| false |
LiPO3 | 2.346665 | Pc | 7 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.522
_cell_length_b 13.313
_cell_length_c 19.665
_cell_angle_alpha 57.260
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPO3
_chemical_formula_sum 'Li20 P20 O60'
_cell_volume 1215.869
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.505 0.874 0.182 1.0
Li Li1 1 0.495 0.874 0.682 1.0
Li Li2 1 0.516 0.111 0.066 1.0
Li Li3 1 0.484 0.111 0.566 1.0
Li Li4 1 0.494 0.347 0.951 1.0
Li Li5 1 0.506 0.347 0.451 1.0
Li Li6 1 0.493 0.582 0.835 1.0
Li Li7 1 0.507 0.582 0.335 1.0
Li Li8 1 0.007 0.729 0.758 1.0
Li Li9 1 0.993 0.729 0.258 1.0
Li Li10 1 0.479 0.376 0.682 1.0
Li Li11 1 0.521 0.376 0.182 1.0
Li Li12 1 0.524 0.612 0.566 1.0
Li Li13 1 0.476 0.612 0.066 1.0
Li Li14 1 0.467 0.848 0.450 1.0
Li Li15 1 0.533 0.848 0.950 1.0
Li Li16 1 0.522 0.085 0.333 1.0
Li Li17 1 0.478 0.085 0.833 1.0
Li Li18 1 0.039 0.233 0.256 1.0
Li Li19 1 0.961 0.233 0.756 1.0
P P20 1 0.815 0.999 1.000 1.0
P P21 1 0.185 0.999 0.500 1.0
P P22 1 0.157 0.206 0.907 1.0
P P23 1 0.843 0.206 0.407 1.0
P P24 1 0.812 0.401 0.803 1.0
P P25 1 0.188 0.401 0.303 1.0
P P26 1 0.171 0.592 0.692 1.0
P P27 1 0.829 0.592 0.192 1.0
P P28 1 0.840 0.792 0.592 1.0
P P29 1 0.160 0.792 0.092 1.0
P P30 1 0.156 0.665 0.425 1.0
P P31 1 0.844 0.665 0.925 1.0
P P32 1 0.826 0.865 0.326 1.0
P P33 1 0.174 0.865 0.826 1.0
P P34 1 0.188 0.056 0.214 1.0
P P35 1 0.812 0.056 0.714 1.0
P P36 1 0.848 0.252 0.110 1.0
P P37 1 0.152 0.252 0.610 1.0
P P38 1 0.190 0.458 0.017 1.0
P P39 1 0.810 0.458 0.517 1.0
O O40 1 0.931 0.130 0.965 1.0
O O41 1 0.069 0.130 0.465 1.0
O O42 1 0.049 0.340 0.859 1.0
O O43 1 0.951 0.340 0.359 1.0
O O44 1 0.920 0.519 0.724 1.0
O O45 1 0.080 0.519 0.224 1.0
O O46 1 0.073 0.707 0.608 1.0
O O47 1 0.927 0.707 0.108 1.0
O O48 1 0.058 0.920 0.022 1.0
O O49 1 0.942 0.920 0.522 1.0
O O50 1 0.923 0.750 0.409 1.0
O O51 1 0.077 0.750 0.909 1.0
O O52 1 0.078 0.937 0.291 1.0
O O53 1 0.922 0.937 0.791 1.0
O O54 1 0.951 0.117 0.156 1.0
O O55 1 0.049 0.117 0.656 1.0
O O56 1 0.081 0.325 0.057 1.0
O O57 1 0.919 0.325 0.557 1.0
O O58 1 0.055 0.536 0.496 1.0
O O59 1 0.945 0.536 0.996 1.0
O O60 1 0.677 0.971 0.074 1.0
O O61 1 0.323 0.971 0.574 1.0
O O62 1 0.686 0.995 0.934 1.0
O O63 1 0.314 0.995 0.434 1.0
O O64 1 0.356 0.205 0.959 1.0
O O65 1 0.644 0.205 0.459 1.0
O O66 1 0.205 0.171 0.847 1.0
O O67 1 0.795 0.171 0.347 1.0
O O68 1 0.648 0.440 0.845 1.0
O O69 1 0.352 0.440 0.345 1.0
O O70 1 0.718 0.323 0.775 1.0
O O71 1 0.282 0.323 0.275 1.0
O O72 1 0.248 0.631 0.747 1.0
O O73 1 0.752 0.631 0.247 1.0
O O74 1 0.344 0.528 0.669 1.0
O O75 1 0.656 0.528 0.169 1.0
O O76 1 0.785 0.791 0.667 1.0
O O77 1 0.215 0.791 0.167 1.0
O O78 1 0.644 0.761 0.553 1.0
O O79 1 0.356 0.761 0.053 1.0
O O80 1 0.350 0.698 0.463 1.0
O O81 1 0.650 0.698 0.963 1.0
O O82 1 0.214 0.665 0.351 1.0
O O83 1 0.786 0.665 0.851 1.0
O O84 1 0.659 0.931 0.348 1.0
O O85 1 0.341 0.931 0.848 1.0
O O86 1 0.742 0.825 0.271 1.0
O O87 1 0.258 0.825 0.771 1.0
O O88 1 0.274 0.135 0.242 1.0
O O89 1 0.726 0.135 0.742 1.0
O O90 1 0.357 0.020 0.171 1.0
O O91 1 0.643 0.020 0.671 1.0
O O92 1 0.795 0.286 0.170 1.0
O O93 1 0.205 0.286 0.670 1.0
O O94 1 0.653 0.257 0.056 1.0
O O95 1 0.347 0.257 0.556 1.0
O O96 1 0.323 0.467 0.080 1.0
O O97 1 0.677 0.467 0.580 1.0
O O98 1 0.321 0.485 0.942 1.0
O O99 1 0.679 0.485 0.442 1.0
[/CIF]
| true |
YW2O9 | 5.76449 | P2_1/m | 11 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.708
_cell_length_b 5.879
_cell_length_c 6.934
_cell_angle_alpha 77.083
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YW2O9
_chemical_formula_sum 'Y2 W4 O18'
_cell_volume 346.011
_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 0.750 0.276 0.277 1.0
Y Y1 1 0.250 0.724 0.723 1.0
W W2 1 0.564 0.199 0.816 1.0
W W3 1 0.064 0.801 0.184 1.0
W W4 1 0.436 0.801 0.184 1.0
W W5 1 0.936 0.199 0.816 1.0
O O6 1 0.250 0.038 0.184 1.0
O O7 1 0.750 0.962 0.816 1.0
O O8 1 0.750 0.372 0.872 1.0
O O9 1 0.250 0.628 0.128 1.0
O O10 1 0.588 0.222 0.550 1.0
O O11 1 0.088 0.778 0.450 1.0
O O12 1 0.412 0.778 0.450 1.0
O O13 1 0.912 0.222 0.550 1.0
O O14 1 0.574 0.071 0.126 1.0
O O15 1 0.074 0.929 0.874 1.0
O O16 1 0.426 0.929 0.874 1.0
O O17 1 0.926 0.071 0.126 1.0
O O18 1 0.427 0.432 0.812 1.0
O O19 1 0.927 0.568 0.188 1.0
O O20 1 0.573 0.568 0.188 1.0
O O21 1 0.073 0.432 0.812 1.0
O O22 1 0.750 0.868 0.450 1.0
O O23 1 0.250 0.132 0.550 1.0
[/CIF]
| false |
CoAs | 8.274918 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.528
_cell_length_b 3.528
_cell_length_c 4.977
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 119.873
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAs
_chemical_formula_sum 'Co2 As2'
_cell_volume 53.722
_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
As As0 1 0.166 0.334 0.750 1.0
As As1 1 0.834 0.666 0.250 1.0
Co Co2 1 0.500 0.000 0.500 1.0
Co Co3 1 0.500 1.000 0.000 1.0
[/CIF]
| false |
MgTi2Zn2(PO5)2 | 3.385565 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.072
_cell_length_b 7.404
_cell_length_c 8.529
_cell_angle_alpha 89.622
_cell_angle_beta 42.460
_cell_angle_gamma 107.161
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi2Zn2(PO5)2
_chemical_formula_sum 'Mg1 Ti2 Zn2 P2 O10'
_cell_volume 231.896
_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 0.136 0.897 0.236 1.0
Ti Ti1 1 0.330 0.477 0.559 1.0
Ti Ti2 1 0.520 0.011 0.482 1.0
Zn Zn3 1 0.017 0.077 0.551 1.0
Zn Zn4 1 0.625 0.728 0.731 1.0
P P5 1 0.501 0.283 0.832 1.0
P P6 1 0.614 0.762 0.098 1.0
O O7 1 0.637 0.164 0.649 1.0
O O8 1 0.417 0.437 0.780 1.0
O O9 1 0.532 0.925 0.224 1.0
O O10 1 0.480 0.564 0.262 1.0
O O11 1 0.367 0.717 0.075 1.0
O O12 1 0.015 0.837 0.841 1.0
O O13 1 0.810 0.392 0.792 1.0
O O14 1 0.158 0.135 0.106 1.0
O O15 1 0.600 0.749 0.481 1.0
O O16 1 0.397 0.244 0.495 1.0
[/CIF]
| false |
LiMn2(BO3)2 | 3.147901 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.288
_cell_length_b 5.779
_cell_length_c 22.103
_cell_angle_alpha 89.308
_cell_angle_beta 89.321
_cell_angle_gamma 66.293
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2(BO3)2
_chemical_formula_sum 'Li5 Mn10 B10 O30'
_cell_volume 618.332
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.384 0.052 0.388 1.0
Li Li1 1 0.021 0.146 0.812 1.0
Li Li2 1 0.986 0.851 0.188 1.0
Li Li3 1 0.580 0.653 0.988 1.0
Li Li4 1 0.617 0.947 0.613 1.0
Mn Mn5 1 0.522 0.133 0.879 1.0
Mn Mn6 1 0.272 0.278 0.524 1.0
Mn Mn7 1 0.878 0.066 0.322 1.0
Mn Mn8 1 0.329 0.524 0.279 1.0
Mn Mn9 1 0.929 0.323 0.078 1.0
Mn Mn10 1 0.075 0.668 0.921 1.0
Mn Mn11 1 0.672 0.478 0.723 1.0
Mn Mn12 1 0.123 0.935 0.678 1.0
Mn Mn13 1 0.724 0.724 0.477 1.0
Mn Mn14 1 0.478 0.867 0.123 1.0
B B15 1 0.576 0.001 0.748 1.0
B B16 1 0.224 0.398 0.654 1.0
B B17 1 0.826 0.194 0.451 1.0
B B18 1 0.377 0.403 0.146 1.0
B B19 1 0.972 0.204 0.944 1.0
B B20 1 0.024 0.800 0.052 1.0
B B21 1 0.628 0.597 0.856 1.0
B B22 1 0.174 0.806 0.550 1.0
B B23 1 0.775 0.603 0.346 1.0
B B24 1 0.424 0.998 0.252 1.0
O O25 1 0.004 0.122 0.402 1.0
O O26 1 0.403 0.057 0.796 1.0
O O27 1 0.480 0.121 0.302 1.0
O O28 1 0.027 0.301 0.668 1.0
O O29 1 0.607 0.119 0.458 1.0
O O30 1 0.174 0.296 0.933 1.0
O O31 1 0.801 0.068 0.743 1.0
O O32 1 0.352 0.227 0.105 1.0
O O33 1 0.946 0.043 0.899 1.0
O O34 1 0.402 0.313 0.606 1.0
O O35 1 0.203 0.488 0.194 1.0
O O36 1 0.796 0.285 0.992 1.0
O O37 1 0.251 0.571 0.695 1.0
O O38 1 0.876 0.338 0.495 1.0
O O39 1 0.419 0.515 0.867 1.0
O O40 1 0.573 0.501 0.131 1.0
O O41 1 0.130 0.656 0.505 1.0
O O42 1 0.751 0.428 0.305 1.0
O O43 1 0.196 0.742 0.003 1.0
O O44 1 0.803 0.514 0.809 1.0
O O45 1 0.597 0.687 0.393 1.0
O O46 1 0.078 0.924 0.102 1.0
O O47 1 0.664 0.749 0.903 1.0
O O48 1 0.197 0.935 0.256 1.0
O O49 1 0.799 0.732 0.057 1.0
O O50 1 0.391 0.887 0.542 1.0
O O51 1 0.973 0.700 0.332 1.0
O O52 1 0.524 0.876 0.698 1.0
O O53 1 0.602 0.931 0.204 1.0
O O54 1 0.997 0.877 0.598 1.0
[/CIF]
| true |
TbCuSi | 7.447623 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.120
_cell_length_b 4.120
_cell_length_c 7.599
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCuSi
_chemical_formula_sum 'Tb2 Cu2 Si2'
_cell_volume 111.729
_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
Tb Tb0 1 0.000 0.000 0.000 1.0
Tb Tb1 1 0.000 0.000 0.500 1.0
Cu Cu2 1 0.333 0.667 0.250 1.0
Cu Cu3 1 0.667 0.333 0.750 1.0
Si Si4 1 0.667 0.333 0.250 1.0
Si Si5 1 0.333 0.667 0.750 1.0
[/CIF]
| false |
Bi6P2O15 | 7.468825 | C2 | 5 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.899
_cell_length_b 7.899
_cell_length_c 17.299
_cell_angle_alpha 77.799
_cell_angle_beta 77.799
_cell_angle_gamma 41.147
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi6P2O15
_chemical_formula_sum 'Bi12 P4 O30'
_cell_volume 691.809
_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
Bi Bi0 1 0.461 0.110 0.381 1.0
Bi Bi1 1 0.122 0.734 0.917 1.0
Bi Bi2 1 0.217 0.832 0.596 1.0
Bi Bi3 1 0.707 0.216 0.746 1.0
Bi Bi4 1 0.368 0.927 0.762 1.0
Bi Bi5 1 0.073 0.632 0.238 1.0
Bi Bi6 1 0.890 0.539 0.619 1.0
Bi Bi7 1 0.168 0.783 0.404 1.0
Bi Bi8 1 0.796 0.407 0.914 1.0
Bi Bi9 1 0.784 0.293 0.254 1.0
Bi Bi10 1 0.593 0.204 0.086 1.0
Bi Bi11 1 0.266 0.878 0.083 1.0
P P12 1 0.467 0.108 0.906 1.0
P P13 1 0.892 0.533 0.094 1.0
P P14 1 0.778 0.506 0.425 1.0
P P15 1 0.494 0.222 0.575 1.0
O O16 1 0.467 0.597 0.838 1.0
O O17 1 0.183 0.964 0.295 1.0
O O18 1 0.352 0.208 0.648 1.0
O O19 1 0.631 0.681 0.495 1.0
O O20 1 0.319 0.369 0.505 1.0
O O21 1 0.938 0.062 0.000 1.0
O O22 1 0.972 0.082 0.834 1.0
O O23 1 0.056 0.276 0.150 1.0
O O24 1 0.303 0.500 0.335 1.0
O O25 1 0.054 0.237 0.444 1.0
O O26 1 0.763 0.946 0.556 1.0
O O27 1 0.007 0.178 0.665 1.0
O O28 1 0.387 0.196 0.256 1.0
O O29 1 0.626 0.469 0.404 1.0
O O30 1 0.804 0.613 0.744 1.0
O O31 1 0.531 0.374 0.596 1.0
O O32 1 0.822 0.993 0.335 1.0
O O33 1 0.403 0.533 0.162 1.0
O O34 1 0.036 0.817 0.705 1.0
O O35 1 0.918 0.028 0.166 1.0
O O36 1 0.891 0.484 0.014 1.0
O O37 1 0.452 0.548 0.000 1.0
O O38 1 0.381 0.981 0.912 1.0
O O39 1 0.620 0.743 0.136 1.0
O O40 1 0.019 0.619 0.088 1.0
O O41 1 0.516 0.109 0.986 1.0
O O42 1 0.792 0.648 0.352 1.0
O O43 1 0.257 0.380 0.864 1.0
O O44 1 0.724 0.944 0.850 1.0
O O45 1 0.500 0.697 0.665 1.0
[/CIF]
| false |
Li5Cu(PO4)2 | 2.893998 | Pm | 6 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.155
_cell_length_b 5.384
_cell_length_c 9.981
_cell_angle_alpha 89.896
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Cu(PO4)2
_chemical_formula_sum 'Li10 Cu2 P4 O16'
_cell_volume 330.724
_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 0.000 0.153 0.743 1.0
Li Li1 1 0.000 0.153 0.247 1.0
Li Li2 1 0.755 0.326 0.495 1.0
Li Li3 1 0.748 0.676 0.248 1.0
Li Li4 1 0.746 0.672 0.743 1.0
Li Li5 1 0.500 0.849 0.997 1.0
Li Li6 1 0.500 0.842 0.496 1.0
Li Li7 1 0.254 0.672 0.743 1.0
Li Li8 1 0.252 0.676 0.248 1.0
Li Li9 1 0.245 0.326 0.495 1.0
Cu Cu10 1 0.754 0.341 0.005 1.0
Cu Cu11 1 0.246 0.341 0.005 1.0
P P12 1 0.000 0.825 0.997 1.0
P P13 1 0.000 0.824 0.499 1.0
P P14 1 0.500 0.172 0.258 1.0
P P15 1 0.500 0.170 0.742 1.0
O O16 1 0.000 0.817 0.655 1.0
O O17 1 0.000 0.099 0.449 1.0
O O18 1 0.000 0.825 0.152 1.0
O O19 1 0.000 0.095 0.939 1.0
O O20 1 0.793 0.687 0.446 1.0
O O21 1 0.790 0.697 0.942 1.0
O O22 1 0.709 0.314 0.211 1.0
O O23 1 0.707 0.310 0.692 1.0
O O24 1 0.500 0.161 0.898 1.0
O O25 1 0.500 0.896 0.690 1.0
O O26 1 0.500 0.172 0.413 1.0
O O27 1 0.500 0.902 0.202 1.0
O O28 1 0.293 0.310 0.692 1.0
O O29 1 0.291 0.314 0.211 1.0
O O30 1 0.207 0.687 0.446 1.0
O O31 1 0.210 0.697 0.942 1.0
[/CIF]
| false |
Li7Sc9Fe(SiO3)20 | 2.94424 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.047
_cell_length_b 11.174
_cell_length_c 12.893
_cell_angle_alpha 104.650
_cell_angle_beta 90.021
_cell_angle_gamma 113.876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7Sc9Fe(SiO3)20
_chemical_formula_sum 'Li7 Sc9 Fe1 Si20 O60'
_cell_volume 1145.312
_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 0.701 0.900 0.051 1.0
Li Li1 1 0.499 0.500 0.251 1.0
Li Li2 1 0.299 0.102 0.451 1.0
Li Li3 1 0.694 0.900 0.550 1.0
Li Li4 1 0.097 0.698 0.648 1.0
Li Li5 1 0.900 0.301 0.850 1.0
Li Li6 1 0.300 0.101 0.951 1.0
Sc Sc7 1 0.058 0.895 0.052 1.0
Sc Sc8 1 0.749 0.699 0.152 1.0
Sc Sc9 1 0.862 0.500 0.251 1.0
Sc Sc10 1 0.550 0.303 0.351 1.0
Sc Sc11 1 0.660 0.103 0.448 1.0
Sc Sc12 1 0.456 0.697 0.651 1.0
Sc Sc13 1 0.147 0.500 0.750 1.0
Sc Sc14 1 0.262 0.304 0.848 1.0
Sc Sc15 1 0.946 0.099 0.949 1.0
Fe Fe16 1 0.349 0.900 0.549 1.0
Si Si17 1 0.598 0.370 0.017 1.0
Si Si18 1 0.128 0.426 0.081 1.0
Si Si19 1 0.673 0.172 0.117 1.0
Si Si20 1 0.200 0.228 0.183 1.0
Si Si21 1 0.932 0.026 0.283 1.0
Si Si22 1 0.401 0.974 0.219 1.0
Si Si23 1 0.470 0.772 0.318 1.0
Si Si24 1 0.005 0.827 0.386 1.0
Si Si25 1 0.199 0.577 0.418 1.0
Si Si26 1 0.728 0.631 0.484 1.0
Si Si27 1 0.268 0.372 0.516 1.0
Si Si28 1 0.796 0.428 0.584 1.0
Si Si29 1 0.998 0.170 0.616 1.0
Si Si30 1 0.523 0.223 0.681 1.0
Si Si31 1 0.601 0.027 0.781 1.0
Si Si32 1 0.080 0.973 0.715 1.0
Si Si33 1 0.806 0.774 0.817 1.0
Si Si34 1 0.328 0.830 0.882 1.0
Si Si35 1 0.868 0.569 0.915 1.0
Si Si36 1 0.399 0.630 0.985 1.0
O O37 1 0.619 0.233 0.026 1.0
O O38 1 0.140 0.110 0.065 1.0
O O39 1 0.806 0.114 0.070 1.0
O O40 1 0.588 0.685 0.032 1.0
O O41 1 0.918 0.688 0.031 1.0
O O42 1 0.285 0.564 0.074 1.0
O O43 1 0.516 0.035 0.130 1.0
O O44 1 0.979 0.464 0.123 1.0
O O45 1 0.658 0.488 0.134 1.0
O O46 1 0.180 0.364 0.170 1.0
O O47 1 0.390 0.286 0.230 1.0
O O48 1 0.876 0.909 0.165 1.0
O O49 1 0.721 0.290 0.232 1.0
O O50 1 0.215 0.934 0.178 1.0
O O51 1 0.086 0.163 0.272 1.0
O O52 1 0.423 0.839 0.230 1.0
O O53 1 0.782 0.060 0.327 1.0
O O54 1 0.932 0.710 0.270 1.0
O O55 1 0.464 0.091 0.337 1.0
O O56 1 0.608 0.720 0.274 1.0
O O57 1 0.314 0.634 0.326 1.0
O O58 1 0.670 0.514 0.367 1.0
O O59 1 0.013 0.538 0.379 1.0
O O60 1 0.994 0.967 0.373 1.0
O O61 1 0.225 0.444 0.430 1.0
O O62 1 0.730 0.310 0.468 1.0
O O63 1 0.401 0.315 0.470 1.0
O O64 1 0.195 0.884 0.433 1.0
O O65 1 0.521 0.888 0.437 1.0
O O66 1 0.889 0.768 0.476 1.0
O O67 1 0.111 0.236 0.527 1.0
O O68 1 0.468 0.103 0.564 1.0
O O69 1 0.808 0.111 0.571 1.0
O O70 1 0.596 0.689 0.530 1.0
O O71 1 0.265 0.697 0.535 1.0
O O72 1 0.775 0.565 0.573 1.0
O O73 1 0.023 0.035 0.627 1.0
O O74 1 0.987 0.485 0.630 1.0
O O75 1 0.319 0.490 0.633 1.0
O O76 1 0.682 0.356 0.670 1.0
O O77 1 0.375 0.263 0.720 1.0
O O78 1 0.534 0.911 0.662 1.0
O O79 1 0.057 0.288 0.734 1.0
O O80 1 0.212 0.915 0.667 1.0
O O81 1 0.579 0.165 0.773 1.0
O O82 1 0.927 0.834 0.729 1.0
O O83 1 0.791 0.080 0.825 1.0
O O84 1 0.270 0.712 0.765 1.0
O O85 1 0.134 0.089 0.833 1.0
O O86 1 0.622 0.741 0.774 1.0
O O87 1 0.822 0.635 0.825 1.0
O O88 1 0.331 0.512 0.868 1.0
O O89 1 0.003 0.514 0.870 1.0
O O90 1 0.486 0.964 0.870 1.0
O O91 1 0.712 0.433 0.927 1.0
O O92 1 0.074 0.309 0.963 1.0
O O93 1 0.408 0.314 0.971 1.0
O O94 1 0.195 0.886 0.929 1.0
O O95 1 0.867 0.890 0.936 1.0
O O96 1 0.380 0.766 0.971 1.0
[/CIF]
| true |
TmBRh3 | 11.340228 | Pm-3m | 221 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.151
_cell_length_b 4.151
_cell_length_c 4.151
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmBRh3
_chemical_formula_sum 'Tm1 B1 Rh3'
_cell_volume 71.525
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.000 0.000 0.000 1.0
B B1 1 0.500 0.500 0.500 1.0
Rh Rh2 1 0.000 0.500 0.500 1.0
Rh Rh3 1 0.500 0.500 0.000 1.0
Rh Rh4 1 0.500 0.000 0.500 1.0
[/CIF]
| false |
LiYSe2 | 4.511756 | P4/mmm | 123 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.093
_cell_length_b 4.093
_cell_length_c 5.575
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYSe2
_chemical_formula_sum 'Li1 Y1 Se2'
_cell_volume 93.398
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.000 0.000 1.0
Y Y1 1 0.500 0.500 0.500 1.0
Se Se2 1 0.000 0.000 0.500 1.0
Se Se3 1 0.500 0.500 0.000 1.0
[/CIF]
| false |
ErNiP | 8.727936 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.850
_cell_length_b 3.850
_cell_length_c 15.231
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNiP
_chemical_formula_sum 'Er4 Ni4 P4'
_cell_volume 195.527
_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 0.000 0.000 0.500 1.0
Er Er1 1 0.000 0.000 1.000 1.0
Er Er2 1 0.000 0.000 0.250 1.0
Er Er3 1 0.000 0.000 0.750 1.0
Ni Ni4 1 0.333 0.667 0.371 1.0
Ni Ni5 1 0.667 0.333 0.629 1.0
Ni Ni6 1 0.667 0.333 0.871 1.0
Ni Ni7 1 0.333 0.667 0.129 1.0
P P8 1 0.333 0.667 0.878 1.0
P P9 1 0.667 0.333 0.122 1.0
P P10 1 0.667 0.333 0.378 1.0
P P11 1 0.333 0.667 0.622 1.0
[/CIF]
| false |
NaC64 | 1.850373 | P6_3/mmc | 194 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.937
_cell_length_b 4.937
_cell_length_c 67.303
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaC64
_chemical_formula_sum 'Na2 C128'
_cell_volume 1420.910
_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 0.333 0.667 0.250 1.0
Na Na1 1 0.667 0.333 0.750 1.0
C C2 1 0.833 0.167 0.471 1.0
C C3 1 0.333 0.167 0.586 1.0
C C4 1 0.333 0.167 0.471 1.0
C C5 1 0.167 0.833 0.971 1.0
C C6 1 0.167 0.833 0.298 1.0
C C7 1 0.500 0.000 0.298 1.0
C C8 1 0.500 1.000 0.914 1.0
C C9 1 1.000 0.000 0.702 1.0
C C10 1 0.167 0.333 0.857 1.0
C C11 1 0.667 0.333 0.529 1.0
C C12 1 0.167 0.833 0.643 1.0
C C13 1 0.833 0.667 0.914 1.0
C C14 1 0.833 0.667 0.798 1.0
C C15 1 0.333 0.167 0.702 1.0
C C16 1 0.667 0.833 0.529 1.0
C C17 1 0.000 0.500 0.798 1.0
C C18 1 0.333 0.167 0.029 1.0
C C19 1 1.000 0.500 0.529 1.0
C C20 1 0.833 0.167 0.586 1.0
C C21 1 0.667 0.333 0.202 1.0
C C22 1 0.833 0.167 0.914 1.0
C C23 1 0.500 0.500 0.857 1.0
C C24 1 1.000 0.000 0.086 1.0
C C25 1 0.500 0.000 0.529 1.0
C C26 1 0.000 1.000 0.202 1.0
C C27 1 0.500 0.500 0.086 1.0
C C28 1 0.500 0.000 0.357 1.0
C C29 1 0.000 0.500 0.857 1.0
C C30 1 0.000 0.500 0.643 1.0
C C31 1 0.500 0.500 0.298 1.0
C C32 1 0.667 0.333 0.414 1.0
C C33 1 1.000 0.500 0.202 1.0
C C34 1 0.500 0.000 0.971 1.0
C C35 1 0.500 0.500 0.529 1.0
C C36 1 0.833 0.167 0.357 1.0
C C37 1 0.500 1.000 0.702 1.0
C C38 1 0.167 0.333 0.086 1.0
C C39 1 0.500 1.000 0.798 1.0
C C40 1 0.500 0.500 0.643 1.0
C C41 1 0.333 0.167 0.357 1.0
C C42 1 0.500 1.000 0.586 1.0
C C43 1 0.667 0.833 0.971 1.0
C C44 1 0.167 0.333 0.202 1.0
C C45 1 0.500 0.500 0.798 1.0
C C46 1 0.500 1.000 0.471 1.0
C C47 1 1.000 0.500 0.971 1.0
C C48 1 0.833 0.667 0.471 1.0
C C49 1 0.667 0.833 0.298 1.0
C C50 1 0.833 0.667 0.143 1.0
C C51 1 0.667 0.833 0.414 1.0
C C52 1 0.000 1.000 0.298 1.0
C C53 1 0.333 0.167 0.798 1.0
C C54 1 0.833 0.667 0.702 1.0
C C55 1 0.000 0.500 0.471 1.0
C C56 1 0.667 0.333 0.298 1.0
C C57 1 0.167 0.833 0.857 1.0
C C58 1 0.667 0.333 0.971 1.0
C C59 1 0.167 0.333 0.643 1.0
C C60 1 0.500 0.500 0.029 1.0
C C61 1 0.500 1.000 0.857 1.0
C C62 1 0.000 1.000 0.857 1.0
C C63 1 0.833 0.667 0.586 1.0
C C64 1 0.167 0.833 0.529 1.0
C C65 1 0.833 0.667 0.029 1.0
C C66 1 1.000 0.000 0.357 1.0
C C67 1 0.333 0.167 0.914 1.0
C C68 1 1.000 0.500 0.414 1.0
C C69 1 0.167 0.833 0.086 1.0
C C70 1 0.500 1.000 0.643 1.0
C C71 1 0.500 0.500 0.414 1.0
C C72 1 1.000 0.000 0.798 1.0
C C73 1 0.000 0.500 0.586 1.0
C C74 1 0.167 0.833 0.202 1.0
C C75 1 0.833 0.167 0.702 1.0
C C76 1 0.333 0.667 0.471 1.0
C C77 1 0.667 0.833 0.086 1.0
C C78 1 0.833 0.167 0.798 1.0
C C79 1 0.167 0.833 0.414 1.0
C C80 1 0.333 0.667 0.702 1.0
C C81 1 1.000 0.500 0.143 1.0
C C82 1 0.000 0.500 0.914 1.0
C C83 1 0.000 1.000 0.914 1.0
C C84 1 0.500 0.000 0.086 1.0
C C85 1 0.833 0.667 0.357 1.0
C C86 1 0.167 0.333 0.971 1.0
C C87 1 0.667 0.333 0.643 1.0
C C88 1 0.333 0.167 0.143 1.0
C C89 1 1.000 0.000 0.529 1.0
C C90 1 0.333 0.667 0.143 1.0
C C91 1 0.500 0.000 0.143 1.0
C C92 1 0.667 0.833 0.643 1.0
C C93 1 0.167 0.333 0.298 1.0
C C94 1 1.000 0.500 0.357 1.0
C C95 1 0.333 0.667 0.586 1.0
C C96 1 0.500 0.500 0.357 1.0
C C97 1 0.500 1.000 0.029 1.0
C C98 1 0.333 0.667 0.914 1.0
C C99 1 0.833 0.167 0.143 1.0
C C100 1 0.667 0.833 0.857 1.0
C C101 1 0.500 0.500 0.202 1.0
C C102 1 1.000 0.000 0.414 1.0
C C103 1 0.500 0.000 0.414 1.0
C C104 1 1.000 0.000 0.971 1.0
C C105 1 0.500 0.500 0.971 1.0
C C106 1 0.500 0.500 0.143 1.0
C C107 1 0.667 0.333 0.857 1.0
C C108 1 0.000 1.000 0.643 1.0
C C109 1 0.500 0.500 0.586 1.0
C C110 1 0.500 0.500 0.914 1.0
C C111 1 1.000 0.500 0.298 1.0
C C112 1 1.000 0.000 0.143 1.0
C C113 1 0.333 0.667 0.357 1.0
C C114 1 0.000 0.500 0.702 1.0
C C115 1 0.000 1.000 0.586 1.0
C C116 1 0.000 1.000 0.471 1.0
C C117 1 0.333 0.667 0.798 1.0
C C118 1 0.167 0.333 0.529 1.0
C C119 1 0.167 0.333 0.414 1.0
C C120 1 1.000 0.500 0.086 1.0
C C121 1 0.500 0.500 0.471 1.0
C C122 1 0.000 0.500 0.029 1.0
C C123 1 0.833 0.167 0.029 1.0
C C124 1 0.667 0.333 0.086 1.0
C C125 1 0.333 0.667 0.029 1.0
C C126 1 0.500 0.500 0.702 1.0
C C127 1 0.667 0.833 0.202 1.0
C C128 1 0.000 1.000 0.029 1.0
C C129 1 0.500 0.000 0.202 1.0
[/CIF]
| true |
MnSbO4 | 5.112142 | P1 | 1 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.666
_cell_length_b 8.001
_cell_length_c 7.992
_cell_angle_alpha 112.241
_cell_angle_beta 100.499
_cell_angle_gamma 69.073
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSbO4
_chemical_formula_sum 'Mn4 Sb4 O16'
_cell_volume 312.734
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.517 0.502 0.992 1.0
Mn Mn1 1 0.730 0.749 0.508 1.0
Mn Mn2 1 0.981 0.997 0.007 1.0
Mn Mn3 1 0.270 0.251 0.495 1.0
Sb Sb4 1 0.431 0.189 0.120 1.0
Sb Sb5 1 0.698 0.435 0.622 1.0
Sb Sb6 1 0.943 0.687 0.130 1.0
Sb Sb7 1 0.178 0.939 0.627 1.0
O O8 1 0.189 0.146 0.238 1.0
O O9 1 0.447 0.383 0.724 1.0
O O10 1 0.683 0.628 0.213 1.0
O O11 1 0.930 0.893 0.726 1.0
O O12 1 0.699 0.225 0.026 1.0
O O13 1 0.930 0.502 0.524 1.0
O O14 1 0.176 0.750 0.025 1.0
O O15 1 0.443 0.974 0.525 1.0
O O16 1 0.251 0.057 0.900 1.0
O O17 1 0.518 0.302 0.394 1.0
O O18 1 0.771 0.548 0.892 1.0
O O19 1 0.001 0.801 0.396 1.0
O O20 1 0.252 0.451 0.101 1.0
O O21 1 0.481 0.695 0.608 1.0
O O22 1 0.729 0.946 0.108 1.0
O O23 1 0.002 0.200 0.598 1.0
[/CIF]
| false |
Na3TiF6 | 2.651964 | Fm-3m | 225 | [CIF]
data_chemnlp
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.891
_cell_length_b 5.891
_cell_length_c 5.891
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3TiF6
_chemical_formula_sum 'Na3 Ti1 F6'
_cell_volume 144.533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.250 0.250 0.250 1.0
Na Na1 1 0.750 0.750 0.750 1.0
Na Na2 1 0.500 0.500 0.500 1.0
Ti Ti3 1 0.000 0.000 0.000 1.0
F F4 1 0.237 0.237 0.763 1.0
F F5 1 0.237 0.763 0.763 1.0
F F6 1 0.763 0.763 0.237 1.0
F F7 1 0.237 0.763 0.237 1.0
F F8 1 0.763 0.237 0.763 1.0
F F9 1 0.763 0.237 0.237 1.0
[/CIF]
| false |