Datasets:

kjappelbaum

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chemnlp-mp-cifs

like 0

Ba5Ho8Zn4O21

I4/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.209 _cell_length_b 10.209 _cell_length_c 10.209 _cell_angle_alpha 94.532 _cell_angle_beta 94.532 _cell_angle_gamma 147.347 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Ho8Zn4O21 _chemical_formula_sum 'Ba5 Ho8 Zn4 O21' _cell_volume 550.958 _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 0.535 0.860 0.396 1.0 Ba Ba1 1 0.860 0.465 0.325 1.0 Ba Ba2 1 0.140 0.535 0.675 1.0 Ba Ba3 1 0.465 0.140 0.604 1.0 Ba Ba4 1 0.000 0.000 0.000 1.0 Ho Ho5 1 0.411 0.642 0.053 1.0 Ho Ho6 1 0.642 0.589 0.231 1.0 Ho Ho7 1 0.358 0.411 0.769 1.0 Ho Ho8 1 0.589 0.358 0.947 1.0 Ho Ho9 1 0.247 0.832 0.079 1.0 Ho Ho10 1 0.832 0.753 0.585 1.0 Ho Ho11 1 0.168 0.247 0.415 1.0 Ho Ho12 1 0.753 0.168 0.921 1.0 Zn Zn13 1 0.041 0.750 0.790 1.0 Zn Zn14 1 0.750 0.959 0.709 1.0 Zn Zn15 1 0.250 0.041 0.291 1.0 Zn Zn16 1 0.959 0.250 0.210 1.0 O O17 1 0.900 0.494 0.891 1.0 O O18 1 0.494 0.603 0.594 1.0 O O19 1 0.009 0.900 0.406 1.0 O O20 1 0.603 0.009 0.109 1.0 O O21 1 0.100 0.506 0.109 1.0 O O22 1 0.506 0.397 0.406 1.0 O O23 1 0.991 0.100 0.594 1.0 O O24 1 0.397 0.991 0.891 1.0 O O25 1 0.073 0.299 0.871 1.0 O O26 1 0.299 0.428 0.226 1.0 O O27 1 0.202 0.073 0.774 1.0 O O28 1 0.428 0.202 0.129 1.0 O O29 1 0.927 0.701 0.129 1.0 O O30 1 0.701 0.572 0.774 1.0 O O31 1 0.798 0.927 0.226 1.0 O O32 1 0.572 0.798 0.871 1.0 O O33 1 0.628 0.038 0.667 1.0 O O34 1 0.500 0.500 0.000 1.0 O O35 1 0.372 0.962 0.333 1.0 O O36 1 0.962 0.628 0.590 1.0 O O37 1 0.038 0.372 0.410 1.0 [/CIF]

Cs2RbEuCl6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.269 _cell_length_b 8.269 _cell_length_c 8.269 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2RbEuCl6 _chemical_formula_sum 'Cs2 Rb1 Eu1 Cl6' _cell_volume 399.838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Rb Rb2 1 0.500 0.500 0.500 1.0 Eu Eu3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.768 0.232 0.232 1.0 Cl Cl5 1 0.232 0.232 0.768 1.0 Cl Cl6 1 0.232 0.768 0.768 1.0 Cl Cl7 1 0.232 0.768 0.232 1.0 Cl Cl8 1 0.768 0.232 0.768 1.0 Cl Cl9 1 0.768 0.768 0.232 1.0 [/CIF]

LiZn2Co

Immm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.251 _cell_length_b 10.251 _cell_length_c 10.251 _cell_angle_alpha 120.733 _cell_angle_beta 120.415 _cell_angle_gamma 89.009 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZn2Co _chemical_formula_sum 'Li1 Zn2 Co1' _cell_volume 754.936 _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 Zn Zn1 1 0.000 0.260 0.260 1.0 Zn Zn2 1 0.000 0.740 0.740 1.0 Co Co3 1 0.000 0.500 0.500 1.0 [/CIF]

RbIn(PO4)2

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.655 _cell_length_b 9.762 _cell_length_c 9.870 _cell_angle_alpha 63.471 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbIn(PO4)2 _chemical_formula_sum 'Rb4 In4 P8 O32' _cell_volume 746.129 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.366 0.088 0.825 1.0 Rb Rb1 1 0.866 0.412 0.175 1.0 Rb Rb2 1 0.634 0.912 0.175 1.0 Rb Rb3 1 0.134 0.588 0.825 1.0 In In4 1 0.625 0.492 0.744 1.0 In In5 1 0.125 0.008 0.256 1.0 In In6 1 0.375 0.508 0.256 1.0 In In7 1 0.875 0.992 0.744 1.0 P P8 1 0.675 0.327 0.512 1.0 P P9 1 0.175 0.173 0.488 1.0 P P10 1 0.325 0.673 0.488 1.0 P P11 1 0.825 0.827 0.512 1.0 P P12 1 0.569 0.734 0.907 1.0 P P13 1 0.069 0.766 0.093 1.0 P P14 1 0.431 0.266 0.093 1.0 P P15 1 0.931 0.234 0.907 1.0 O O16 1 0.585 0.344 0.638 1.0 O O17 1 0.085 0.156 0.362 1.0 O O18 1 0.415 0.656 0.362 1.0 O O19 1 0.915 0.844 0.638 1.0 O O20 1 0.581 0.380 0.365 1.0 O O21 1 0.081 0.120 0.635 1.0 O O22 1 0.419 0.620 0.635 1.0 O O23 1 0.919 0.880 0.365 1.0 O O24 1 0.732 0.160 0.561 1.0 O O25 1 0.232 0.340 0.439 1.0 O O26 1 0.268 0.840 0.439 1.0 O O27 1 0.768 0.660 0.561 1.0 O O28 1 0.663 0.904 0.479 1.0 O O29 1 0.163 0.596 0.521 1.0 O O30 1 0.337 0.096 0.521 1.0 O O31 1 0.837 0.404 0.479 1.0 O O32 1 0.664 0.881 0.860 1.0 O O33 1 0.164 0.619 0.141 1.0 O O34 1 0.336 0.119 0.141 1.0 O O35 1 0.836 0.381 0.860 1.0 O O36 1 0.521 0.680 0.075 1.0 O O37 1 0.021 0.820 0.925 1.0 O O38 1 0.479 0.320 0.925 1.0 O O39 1 0.979 0.180 0.075 1.0 O O40 1 0.657 0.609 0.883 1.0 O O41 1 0.157 0.891 0.117 1.0 O O42 1 0.343 0.391 0.117 1.0 O O43 1 0.843 0.109 0.883 1.0 O O44 1 0.596 0.232 0.163 1.0 O O45 1 0.096 0.268 0.837 1.0 O O46 1 0.404 0.768 0.837 1.0 O O47 1 0.904 0.732 0.163 1.0 [/CIF]

TiSi2

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.530 _cell_length_b 3.565 _cell_length_c 6.986 _cell_angle_alpha 90.000 _cell_angle_beta 104.635 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSi2 _chemical_formula_sum 'Ti2 Si4' _cell_volume 85.071 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.897 0.750 0.794 1.0 Ti Ti1 1 0.103 0.250 0.206 1.0 Si Si2 1 0.558 0.750 0.117 1.0 Si Si3 1 0.442 0.250 0.883 1.0 Si Si4 1 0.250 0.750 0.499 1.0 Si Si5 1 0.750 0.250 0.501 1.0 [/CIF]

Na5HfGa3(PO4)6

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.793 _cell_length_b 8.784 _cell_length_c 22.118 _cell_angle_alpha 89.898 _cell_angle_beta 90.040 _cell_angle_gamma 119.992 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5HfGa3(PO4)6 _chemical_formula_sum 'Na15 Hf3 Ga9 P18 O72' _cell_volume 1479.614 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.634 1.000 0.253 1.0 Na Na1 1 0.366 0.367 0.254 1.0 Na Na2 1 0.000 0.635 0.253 1.0 Na Na3 1 0.639 0.633 0.747 1.0 Na Na4 1 0.998 0.362 0.748 1.0 Na Na5 1 0.031 0.700 0.581 1.0 Na Na6 1 0.665 0.968 0.581 1.0 Na Na7 1 0.666 0.698 0.082 1.0 Na Na8 1 0.032 0.331 0.082 1.0 Na Na9 1 0.012 0.013 0.495 1.0 Na Na10 1 0.011 0.999 0.996 1.0 Na Na11 1 0.654 0.319 0.832 1.0 Na Na12 1 0.667 0.333 0.335 1.0 Na Na13 1 0.332 0.677 0.165 1.0 Na Na14 1 0.333 0.665 0.661 1.0 Hf Hf15 1 0.665 0.333 0.979 1.0 Hf Hf16 1 0.664 0.332 0.477 1.0 Hf Hf17 1 0.334 0.673 0.814 1.0 Ga Ga18 1 0.000 1.000 0.355 1.0 Ga Ga19 1 0.002 0.001 0.853 1.0 Ga Ga20 1 0.008 0.006 0.648 1.0 Ga Ga21 1 0.005 0.999 0.150 1.0 Ga Ga22 1 0.659 0.327 0.683 1.0 Ga Ga23 1 0.665 0.331 0.183 1.0 Ga Ga24 1 0.333 0.673 0.015 1.0 Ga Ga25 1 0.333 0.660 0.514 1.0 Ga Ga26 1 0.333 0.667 0.320 1.0 P P27 1 0.290 0.000 0.250 1.0 P P28 1 0.711 0.710 0.249 1.0 P P29 1 0.999 0.290 0.249 1.0 P P30 1 0.291 0.281 0.750 1.0 P P31 1 0.995 0.711 0.748 1.0 P P32 1 0.717 0.007 0.748 1.0 P P33 1 0.964 0.335 0.586 1.0 P P34 1 0.371 0.040 0.585 1.0 P P35 1 0.663 0.627 0.586 1.0 P P36 1 0.965 0.631 0.086 1.0 P P37 1 0.663 0.035 0.087 1.0 P P38 1 0.369 0.331 0.086 1.0 P P39 1 0.632 0.678 0.918 1.0 P P40 1 0.045 0.369 0.918 1.0 P P41 1 0.323 0.955 0.919 1.0 P P42 1 0.626 0.951 0.416 1.0 P P43 1 0.324 0.374 0.414 1.0 P P44 1 0.049 0.675 0.416 1.0 O O45 1 0.209 0.041 0.305 1.0 O O46 1 0.834 0.794 0.303 1.0 O O47 1 0.961 0.166 0.303 1.0 O O48 1 0.208 0.174 0.807 1.0 O O49 1 0.963 0.797 0.803 1.0 O O50 1 0.834 0.040 0.804 1.0 O O51 1 0.792 0.969 0.690 1.0 O O52 1 0.172 0.207 0.694 1.0 O O53 1 0.025 0.817 0.689 1.0 O O54 1 0.786 0.822 0.191 1.0 O O55 1 0.035 0.214 0.191 1.0 O O56 1 0.172 0.960 0.194 1.0 O O57 1 0.883 0.370 0.643 1.0 O O58 1 0.493 0.121 0.640 1.0 O O59 1 0.636 0.519 0.645 1.0 O O60 1 0.883 0.513 0.143 1.0 O O61 1 0.636 0.117 0.145 1.0 O O62 1 0.487 0.367 0.143 1.0 O O63 1 0.461 0.306 0.031 1.0 O O64 1 0.841 0.540 0.032 1.0 O O65 1 0.698 0.160 0.032 1.0 O O66 1 0.459 0.154 0.528 1.0 O O67 1 0.697 0.536 0.532 1.0 O O68 1 0.839 0.301 0.531 1.0 O O69 1 0.543 0.696 0.975 1.0 O O70 1 0.154 0.457 0.976 1.0 O O71 1 0.300 0.845 0.975 1.0 O O72 1 0.541 0.845 0.474 1.0 O O73 1 0.301 0.461 0.470 1.0 O O74 1 0.156 0.697 0.474 1.0 O O75 1 0.127 0.643 0.357 1.0 O O76 1 0.517 0.872 0.357 1.0 O O77 1 0.357 0.481 0.355 1.0 O O78 1 0.129 0.481 0.860 1.0 O O79 1 0.353 0.872 0.862 1.0 O O80 1 0.520 0.650 0.860 1.0 O O81 1 0.030 0.840 0.411 1.0 O O82 1 0.811 0.970 0.410 1.0 O O83 1 0.160 0.189 0.410 1.0 O O84 1 0.027 0.186 0.912 1.0 O O85 1 0.158 0.973 0.911 1.0 O O86 1 0.814 0.842 0.911 1.0 O O87 1 0.975 0.164 0.591 1.0 O O88 1 0.185 0.016 0.590 1.0 O O89 1 0.832 0.813 0.589 1.0 O O90 1 0.975 0.811 0.091 1.0 O O91 1 0.833 0.020 0.091 1.0 O O92 1 0.184 0.168 0.091 1.0 O O93 1 0.697 0.172 0.742 1.0 O O94 1 0.479 0.311 0.744 1.0 O O95 1 0.830 0.522 0.744 1.0 O O96 1 0.689 0.522 0.243 1.0 O O97 1 0.832 0.311 0.244 1.0 O O98 1 0.478 0.167 0.244 1.0 O O99 1 0.648 0.509 0.922 1.0 O O100 1 0.861 0.353 0.922 1.0 O O101 1 0.491 0.140 0.923 1.0 O O102 1 0.646 0.137 0.421 1.0 O O103 1 0.492 0.356 0.421 1.0 O O104 1 0.863 0.508 0.422 1.0 O O105 1 0.353 0.499 0.079 1.0 O O106 1 0.145 0.642 0.078 1.0 O O107 1 0.503 0.850 0.079 1.0 O O108 1 0.352 0.853 0.578 1.0 O O109 1 0.502 0.652 0.578 1.0 O O110 1 0.144 0.503 0.577 1.0 O O111 1 0.313 0.836 0.257 1.0 O O112 1 0.524 0.689 0.255 1.0 O O113 1 0.164 0.477 0.255 1.0 O O114 1 0.314 0.472 0.755 1.0 O O115 1 0.157 0.682 0.753 1.0 O O116 1 0.532 0.837 0.754 1.0 [/CIF]

LuGePt

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.302 _cell_length_b 6.847 _cell_length_c 7.505 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuGePt _chemical_formula_sum 'Lu4 Ge4 Pt4' _cell_volume 221.033 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.750 0.497 0.204 1.0 Lu Lu1 1 0.250 0.003 0.704 1.0 Lu Lu2 1 0.750 0.997 0.296 1.0 Lu Lu3 1 0.250 0.503 0.796 1.0 Ge Ge4 1 0.250 0.691 0.411 1.0 Ge Ge5 1 0.250 0.191 0.089 1.0 Ge Ge6 1 0.750 0.309 0.589 1.0 Ge Ge7 1 0.750 0.809 0.911 1.0 Pt Pt8 1 0.250 0.793 0.084 1.0 Pt Pt9 1 0.250 0.293 0.416 1.0 Pt Pt10 1 0.750 0.707 0.584 1.0 Pt Pt11 1 0.750 0.207 0.916 1.0 [/CIF]

LaWN3

R3c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.685 _cell_length_b 5.685 _cell_length_c 5.685 _cell_angle_alpha 60.015 _cell_angle_beta 60.015 _cell_angle_gamma 60.015 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaWN3 _chemical_formula_sum 'La2 W2 N6' _cell_volume 129.997 _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 0.536 0.536 0.536 1.0 La La1 1 0.036 0.036 0.036 1.0 W W2 1 0.784 0.784 0.784 1.0 W W3 1 0.284 0.284 0.284 1.0 N N4 1 0.003 0.105 0.555 1.0 N N5 1 0.605 0.503 0.055 1.0 N N6 1 0.055 0.605 0.503 1.0 N N7 1 0.503 0.055 0.605 1.0 N N8 1 0.555 0.003 0.105 1.0 N N9 1 0.105 0.555 0.003 1.0 [/CIF]

K2Sn2O3

R-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.872 _cell_length_b 5.872 _cell_length_c 5.872 _cell_angle_alpha 61.644 _cell_angle_beta 61.644 _cell_angle_gamma 61.644 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Sn2O3 _chemical_formula_sum 'K2 Sn2 O3' _cell_volume 148.455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.500 0.500 0.500 1.0 K K1 1 0.000 0.000 0.000 1.0 Sn Sn2 1 0.242 0.242 0.242 1.0 Sn Sn3 1 0.758 0.758 0.758 1.0 O O4 1 0.000 0.500 0.000 1.0 O O5 1 0.000 0.000 0.500 1.0 O O6 1 0.500 0.000 0.000 1.0 [/CIF]

Ho2OsRh

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.814 _cell_length_b 4.814 _cell_length_c 4.814 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2OsRh _chemical_formula_sum 'Ho2 Os1 Rh1' _cell_volume 78.869 _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 0.250 0.250 0.250 1.0 Ho Ho1 1 0.750 0.750 0.750 1.0 Os Os2 1 0.500 0.500 0.500 1.0 Rh Rh3 1 0.000 0.000 0.000 1.0 [/CIF]

Li3Co2NiO6

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.882 _cell_length_b 5.861 _cell_length_c 6.501 _cell_angle_alpha 76.458 _cell_angle_beta 77.199 _cell_angle_gamma 89.988 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Co2NiO6 _chemical_formula_sum 'Li3 Co2 Ni1 O6' _cell_volume 103.972 _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 0.003 0.003 0.997 1.0 Co Co1 1 0.669 0.336 0.664 1.0 Li Li2 1 0.337 0.167 0.329 1.0 Li Li3 1 0.000 0.509 0.001 1.0 Li Li4 1 0.668 0.832 0.669 1.0 Ni Ni5 1 0.336 0.671 0.331 1.0 O O6 1 0.503 0.780 0.996 1.0 O O7 1 0.166 0.559 0.672 1.0 O O8 1 0.823 0.418 0.357 1.0 O O9 1 0.847 0.917 0.308 1.0 O O10 1 0.160 0.102 0.682 1.0 O O11 1 0.510 0.231 0.983 1.0 [/CIF]

Li4HfO4

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.571 _cell_length_b 5.571 _cell_length_c 6.396 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 95.456 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4HfO4 _chemical_formula_sum 'Li8 Hf2 O8' _cell_volume 197.611 _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 0.843 0.157 0.500 1.0 Li Li1 1 0.843 0.157 0.000 1.0 Li Li2 1 0.880 0.597 0.250 1.0 Li Li3 1 0.403 0.120 0.750 1.0 Li Li4 1 0.597 0.880 0.250 1.0 Li Li5 1 0.120 0.403 0.750 1.0 Li Li6 1 0.157 0.843 0.000 1.0 Li Li7 1 0.157 0.843 0.500 1.0 Hf Hf8 1 0.346 0.346 0.250 1.0 Hf Hf9 1 0.654 0.654 0.750 1.0 O O10 1 0.686 0.274 0.250 1.0 O O11 1 0.726 0.314 0.750 1.0 O O12 1 0.202 0.202 0.508 1.0 O O13 1 0.202 0.202 0.992 1.0 O O14 1 0.798 0.798 0.492 1.0 O O15 1 0.798 0.798 0.008 1.0 O O16 1 0.314 0.726 0.750 1.0 O O17 1 0.274 0.686 0.250 1.0 [/CIF]

SrAl4O7

Cmme

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.204 _cell_length_b 8.204 _cell_length_c 4.841 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 111.301 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl4O7 _chemical_formula_sum 'Sr2 Al8 O14' _cell_volume 303.534 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.500 0.000 0.000 1.0 Sr Sr1 1 0.000 0.500 0.000 1.0 Al Al2 1 0.631 0.369 0.556 1.0 Al Al3 1 0.369 0.631 0.444 1.0 Al Al4 1 0.750 0.750 0.500 1.0 Al Al5 1 0.869 0.131 0.556 1.0 Al Al6 1 0.131 0.869 0.444 1.0 Al Al7 1 0.500 0.500 0.000 1.0 Al Al8 1 0.000 0.000 0.000 1.0 Al Al9 1 0.250 0.250 0.500 1.0 O O10 1 0.073 0.212 0.732 1.0 O O11 1 0.788 0.927 0.732 1.0 O O12 1 0.384 0.617 0.798 1.0 O O13 1 0.883 0.117 0.202 1.0 O O14 1 0.617 0.384 0.202 1.0 O O15 1 0.712 0.573 0.732 1.0 O O16 1 0.427 0.288 0.732 1.0 O O17 1 0.212 0.073 0.268 1.0 O O18 1 0.573 0.712 0.268 1.0 O O19 1 0.288 0.427 0.268 1.0 O O20 1 0.927 0.788 0.268 1.0 O O21 1 0.250 0.750 0.322 1.0 O O22 1 0.117 0.883 0.798 1.0 O O23 1 0.750 0.250 0.678 1.0 [/CIF]

Mg(MoO2)4

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.244 _cell_length_b 8.307 _cell_length_c 8.141 _cell_angle_alpha 80.662 _cell_angle_beta 78.163 _cell_angle_gamma 79.294 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(MoO2)4 _chemical_formula_sum 'Mg1 Mo4 O8' _cell_volume 209.250 _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 0.038 0.268 0.656 1.0 Mo Mo1 1 0.727 0.151 0.392 1.0 Mo Mo2 1 0.130 0.528 0.202 1.0 Mo Mo3 1 0.817 0.530 0.850 1.0 Mo Mo4 1 0.344 0.801 0.481 1.0 O O5 1 0.853 0.701 0.621 1.0 O O6 1 0.444 0.370 0.745 1.0 O O7 1 0.538 0.634 0.317 1.0 O O8 1 0.146 0.326 0.388 1.0 O O9 1 0.195 0.043 0.557 1.0 O O10 1 0.741 0.401 0.106 1.0 O O11 1 0.862 0.917 0.337 1.0 O O12 1 0.205 0.640 0.964 1.0 [/CIF]

LiMn2(PO4)2

Pc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.194 _cell_length_b 8.667 _cell_length_c 17.037 _cell_angle_alpha 80.398 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMn2(PO4)2 _chemical_formula_sum 'Li4 Mn8 P8 O32' _cell_volume 756.252 _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 0.327 0.002 0.251 1.0 Li Li1 1 0.673 0.002 0.751 1.0 Li Li2 1 0.835 0.610 0.491 1.0 Li Li3 1 0.165 0.610 0.991 1.0 Mn Mn4 1 0.323 0.373 0.131 1.0 Mn Mn5 1 0.677 0.373 0.631 1.0 Mn Mn6 1 0.196 0.467 0.361 1.0 Mn Mn7 1 0.804 0.467 0.861 1.0 Mn Mn8 1 0.683 0.881 0.115 1.0 Mn Mn9 1 0.317 0.881 0.615 1.0 Mn Mn10 1 0.832 0.976 0.374 1.0 Mn Mn11 1 0.168 0.976 0.874 1.0 P P12 1 0.821 0.175 0.189 1.0 P P13 1 0.179 0.175 0.689 1.0 P P14 1 0.687 0.298 0.437 1.0 P P15 1 0.313 0.298 0.937 1.0 P P16 1 0.179 0.693 0.180 1.0 P P17 1 0.821 0.693 0.680 1.0 P P18 1 0.326 0.787 0.429 1.0 P P19 1 0.674 0.787 0.929 1.0 O O20 1 0.699 0.066 0.261 1.0 O O21 1 0.767 0.095 0.114 1.0 O O22 1 0.115 0.192 0.202 1.0 O O23 1 0.771 0.125 0.452 1.0 O O24 1 0.301 0.066 0.761 1.0 O O25 1 0.233 0.095 0.614 1.0 O O26 1 0.273 0.379 0.010 1.0 O O27 1 0.392 0.296 0.415 1.0 O O28 1 0.691 0.336 0.172 1.0 O O29 1 0.885 0.192 0.702 1.0 O O30 1 0.229 0.125 0.952 1.0 O O31 1 0.833 0.394 0.366 1.0 O O32 1 0.727 0.379 0.510 1.0 O O33 1 0.608 0.296 0.915 1.0 O O34 1 0.309 0.336 0.672 1.0 O O35 1 0.251 0.570 0.254 1.0 O O36 1 0.228 0.614 0.107 1.0 O O37 1 0.167 0.394 0.866 1.0 O O38 1 0.893 0.739 0.189 1.0 O O39 1 0.195 0.623 0.434 1.0 O O40 1 0.749 0.570 0.754 1.0 O O41 1 0.772 0.614 0.607 1.0 O O42 1 0.751 0.840 0.008 1.0 O O43 1 0.620 0.773 0.420 1.0 O O44 1 0.343 0.844 0.176 1.0 O O45 1 0.107 0.739 0.689 1.0 O O46 1 0.805 0.623 0.934 1.0 O O47 1 0.210 0.903 0.359 1.0 O O48 1 0.249 0.840 0.508 1.0 O O49 1 0.380 0.773 0.920 1.0 O O50 1 0.657 0.844 0.676 1.0 O O51 1 0.790 0.903 0.859 1.0 [/CIF]

CdC2O7

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.014 _cell_length_b 7.277 _cell_length_c 9.383 _cell_angle_alpha 97.980 _cell_angle_beta 103.172 _cell_angle_gamma 102.863 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdC2O7 _chemical_formula_sum 'Cd2 C4 O14' _cell_volume 381.926 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.225 0.673 0.183 1.0 Cd Cd1 1 0.775 0.327 0.817 1.0 C C2 1 0.383 0.429 0.947 1.0 C C3 1 0.617 0.571 0.053 1.0 C C4 1 0.254 0.298 0.406 1.0 C C5 1 0.746 0.702 0.594 1.0 O O6 1 0.191 0.447 0.977 1.0 O O7 1 0.809 0.553 0.023 1.0 O O8 1 0.397 0.308 0.843 1.0 O O9 1 0.603 0.692 0.157 1.0 O O10 1 0.148 0.337 0.298 1.0 O O11 1 0.852 0.663 0.702 1.0 O O12 1 0.367 0.264 0.514 1.0 O O13 1 0.633 0.736 0.486 1.0 O O14 1 0.139 0.834 0.350 1.0 O O15 1 0.861 0.166 0.650 1.0 O O16 1 0.431 0.071 0.160 1.0 O O17 1 0.569 0.929 0.840 1.0 O O18 1 0.621 0.169 0.246 1.0 O O19 1 0.379 0.831 0.754 1.0 [/CIF]

Ca4MnN4

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.942 _cell_length_b 5.976 _cell_length_c 8.727 _cell_angle_alpha 71.638 _cell_angle_beta 79.180 _cell_angle_gamma 68.767 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4MnN4 _chemical_formula_sum 'Ca8 Mn2 N8' _cell_volume 273.202 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.791 0.568 0.168 1.0 Ca Ca1 1 0.209 0.432 0.832 1.0 Ca Ca2 1 0.726 0.215 0.978 1.0 Ca Ca3 1 0.274 0.785 0.022 1.0 Ca Ca4 1 0.729 0.484 0.572 1.0 Ca Ca5 1 0.271 0.516 0.428 1.0 Ca Ca6 1 0.232 0.958 0.615 1.0 Ca Ca7 1 0.768 0.042 0.385 1.0 Mn Mn8 1 0.721 0.846 0.754 1.0 Mn Mn9 1 0.279 0.154 0.246 1.0 N N10 1 0.970 0.706 0.612 1.0 N N11 1 0.030 0.294 0.388 1.0 N N12 1 0.912 0.825 0.910 1.0 N N13 1 0.088 0.175 0.090 1.0 N N14 1 0.527 0.639 0.803 1.0 N N15 1 0.473 0.361 0.197 1.0 N N16 1 0.487 0.837 0.348 1.0 N N17 1 0.513 0.163 0.652 1.0 [/CIF]

Fe3Mo6PdN2

P2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.692 _cell_length_b 6.690 _cell_length_c 6.732 _cell_angle_alpha 89.677 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3Mo6PdN2 _chemical_formula_sum 'Fe6 Mo12 Pd2 N4' _cell_volume 301.363 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.819 0.678 0.566 1.0 Fe Fe1 1 0.319 0.322 0.434 1.0 Fe Fe2 1 0.068 0.561 0.331 1.0 Fe Fe3 1 0.428 0.080 0.200 1.0 Fe Fe4 1 0.568 0.439 0.669 1.0 Fe Fe5 1 0.928 0.920 0.800 1.0 Mo Mo6 1 0.623 0.045 0.544 1.0 Mo Mo7 1 0.123 0.955 0.456 1.0 Mo Mo8 1 0.879 0.555 0.955 1.0 Mo Mo9 1 0.379 0.445 0.045 1.0 Mo Mo10 1 0.203 0.620 0.696 1.0 Mo Mo11 1 0.292 0.126 0.794 1.0 Mo Mo12 1 0.792 0.874 0.206 1.0 Mo Mo13 1 0.703 0.380 0.304 1.0 Mo Mo14 1 0.054 0.212 0.133 1.0 Mo Mo15 1 0.951 0.299 0.623 1.0 Mo Mo16 1 0.554 0.788 0.867 1.0 Mo Mo17 1 0.451 0.701 0.377 1.0 Pd Pd18 1 0.686 0.185 0.935 1.0 Pd Pd19 1 0.186 0.815 0.065 1.0 N N20 1 0.373 0.874 0.627 1.0 N N21 1 0.873 0.126 0.373 1.0 N N22 1 0.123 0.375 0.877 1.0 N N23 1 0.623 0.625 0.123 1.0 [/CIF]

Ti2Co

Fd-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.896 _cell_length_b 7.896 _cell_length_c 7.896 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Co _chemical_formula_sum 'Ti16 Co8' _cell_volume 348.059 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.500 0.500 0.000 1.0 Ti Ti1 1 0.500 0.000 0.500 1.0 Ti Ti2 1 0.000 0.500 0.500 1.0 Ti Ti3 1 0.500 0.500 0.500 1.0 Ti Ti4 1 0.938 0.312 0.312 1.0 Ti Ti5 1 0.312 0.938 0.938 1.0 Ti Ti6 1 0.312 0.938 0.312 1.0 Ti Ti7 1 0.938 0.312 0.938 1.0 Ti Ti8 1 0.312 0.312 0.938 1.0 Ti Ti9 1 0.938 0.938 0.312 1.0 Ti Ti10 1 0.062 0.688 0.688 1.0 Ti Ti11 1 0.688 0.062 0.062 1.0 Ti Ti12 1 0.688 0.062 0.688 1.0 Ti Ti13 1 0.062 0.688 0.062 1.0 Ti Ti14 1 0.688 0.688 0.062 1.0 Ti Ti15 1 0.062 0.062 0.688 1.0 Co Co16 1 0.282 0.282 0.653 1.0 Co Co17 1 0.282 0.653 0.282 1.0 Co Co18 1 0.653 0.282 0.282 1.0 Co Co19 1 0.282 0.282 0.282 1.0 Co Co20 1 0.718 0.718 0.347 1.0 Co Co21 1 0.718 0.347 0.718 1.0 Co Co22 1 0.347 0.718 0.718 1.0 Co Co23 1 0.718 0.718 0.718 1.0 [/CIF]

Mg6CrCoO8

P4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.535 _cell_length_b 4.282 _cell_length_c 4.282 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6CrCoO8 _chemical_formula_sum 'Mg6 Cr1 Co1 O8' _cell_volume 156.497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.000 0.000 1.0 Mg Mg1 1 0.500 0.500 0.500 1.0 Mg Mg2 1 0.248 0.000 0.500 1.0 Mg Mg3 1 0.752 0.000 0.500 1.0 Mg Mg4 1 0.248 0.500 0.000 1.0 Mg Mg5 1 0.752 0.500 0.000 1.0 Cr Cr6 1 0.000 0.500 0.500 1.0 Co Co7 1 0.000 0.000 0.000 1.0 O O8 1 0.257 0.000 0.000 1.0 O O9 1 0.743 0.000 0.000 1.0 O O10 1 0.245 0.500 0.500 1.0 O O11 1 0.755 0.500 0.500 1.0 O O12 1 0.000 0.000 0.500 1.0 O O13 1 0.500 0.000 0.500 1.0 O O14 1 0.000 0.500 0.000 1.0 O O15 1 0.500 0.500 0.000 1.0 [/CIF]

Cs3HoO3

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.534 _cell_length_b 8.212 _cell_length_c 12.094 _cell_angle_alpha 84.804 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3HoO3 _chemical_formula_sum 'Cs12 Ho4 O12' _cell_volume 745.156 _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 0.339 0.351 0.077 1.0 Cs Cs1 1 0.621 0.940 0.156 1.0 Cs Cs2 1 0.817 0.379 0.191 1.0 Cs Cs3 1 0.317 0.621 0.309 1.0 Cs Cs4 1 0.121 0.060 0.344 1.0 Cs Cs5 1 0.839 0.649 0.423 1.0 Cs Cs6 1 0.161 0.351 0.577 1.0 Cs Cs7 1 0.879 0.940 0.656 1.0 Cs Cs8 1 0.683 0.379 0.691 1.0 Cs Cs9 1 0.183 0.621 0.809 1.0 Cs Cs10 1 0.379 0.060 0.844 1.0 Cs Cs11 1 0.661 0.649 0.923 1.0 Ho Ho12 1 0.087 0.843 0.068 1.0 Ho Ho13 1 0.587 0.157 0.432 1.0 Ho Ho14 1 0.413 0.843 0.568 1.0 Ho Ho15 1 0.913 0.157 0.932 1.0 O O16 1 0.345 0.753 0.047 1.0 O O17 1 0.054 0.104 0.088 1.0 O O18 1 0.945 0.703 0.192 1.0 O O19 1 0.445 0.297 0.308 1.0 O O20 1 0.554 0.896 0.412 1.0 O O21 1 0.845 0.247 0.453 1.0 O O22 1 0.155 0.753 0.547 1.0 O O23 1 0.446 0.104 0.588 1.0 O O24 1 0.555 0.703 0.692 1.0 O O25 1 0.055 0.297 0.808 1.0 O O26 1 0.946 0.896 0.912 1.0 O O27 1 0.655 0.247 0.953 1.0 [/CIF]

NaTiPO5

P2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.674 _cell_length_b 8.816 _cell_length_c 9.252 _cell_angle_alpha 89.978 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTiPO5 _chemical_formula_sum 'Na8 Ti8 P8 O40' _cell_volume 870.588 _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 Na Na0 1 0.000 0.250 0.143 1.0 Na Na1 1 0.500 0.750 0.857 1.0 Na Na2 1 0.048 0.768 0.490 1.0 Na Na3 1 0.548 0.232 0.510 1.0 Na Na4 1 0.854 0.023 0.799 1.0 Na Na5 1 0.147 0.476 0.799 1.0 Na Na6 1 0.647 0.524 0.201 1.0 Na Na7 1 0.354 0.977 0.201 1.0 Ti Ti8 1 0.380 0.122 0.852 1.0 Ti Ti9 1 0.620 0.378 0.852 1.0 Ti Ti10 1 0.120 0.622 0.148 1.0 Ti Ti11 1 0.880 0.878 0.148 1.0 Ti Ti12 1 0.114 0.115 0.639 1.0 Ti Ti13 1 0.885 0.390 0.636 1.0 Ti Ti14 1 0.385 0.610 0.364 1.0 Ti Ti15 1 0.614 0.885 0.361 1.0 P P16 1 0.125 0.924 0.943 1.0 P P17 1 0.876 0.576 0.944 1.0 P P18 1 0.376 0.424 0.056 1.0 P P19 1 0.625 0.076 0.057 1.0 P P20 1 0.359 0.912 0.559 1.0 P P21 1 0.641 0.589 0.560 1.0 P P22 1 0.141 0.411 0.440 1.0 P P23 1 0.859 0.088 0.441 1.0 O O24 1 0.085 0.947 0.783 1.0 O O25 1 0.915 0.552 0.784 1.0 O O26 1 0.415 0.448 0.216 1.0 O O27 1 0.585 0.053 0.217 1.0 O O28 1 0.254 0.994 0.976 1.0 O O29 1 0.746 0.506 0.976 1.0 O O30 1 0.246 0.494 0.024 1.0 O O31 1 0.754 0.006 0.024 1.0 O O32 1 0.248 0.192 0.741 1.0 O O33 1 0.751 0.309 0.739 1.0 O O34 1 0.251 0.691 0.261 1.0 O O35 1 0.748 0.808 0.259 1.0 O O36 1 0.398 0.942 0.719 1.0 O O37 1 0.601 0.558 0.719 1.0 O O38 1 0.101 0.442 0.281 1.0 O O39 1 0.898 0.058 0.281 1.0 O O40 1 1.000 0.251 0.719 1.0 O O41 1 0.500 0.749 0.281 1.0 O O42 1 0.501 0.250 0.771 1.0 O O43 1 0.001 0.750 0.229 1.0 O O44 1 0.451 0.995 0.456 1.0 O O45 1 0.550 0.503 0.456 1.0 O O46 1 0.050 0.497 0.544 1.0 O O47 1 0.951 0.005 0.544 1.0 O O48 1 0.223 0.960 0.529 1.0 O O49 1 0.776 0.536 0.530 1.0 O O50 1 0.276 0.464 0.470 1.0 O O51 1 0.723 0.040 0.471 1.0 O O52 1 0.366 0.737 0.536 1.0 O O53 1 0.634 0.763 0.536 1.0 O O54 1 0.134 0.237 0.464 1.0 O O55 1 0.866 0.263 0.464 1.0 O O56 1 0.135 0.752 0.974 1.0 O O57 1 0.865 0.748 0.974 1.0 O O58 1 0.365 0.252 0.026 1.0 O O59 1 0.635 0.248 0.026 1.0 O O60 1 0.022 0.999 0.039 1.0 O O61 1 0.978 0.501 0.039 1.0 O O62 1 0.478 0.499 0.961 1.0 O O63 1 0.522 0.001 0.961 1.0 [/CIF]

SrCaLaNbO6

F-43m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.927 _cell_length_b 5.927 _cell_length_c 5.927 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaLaNbO6 _chemical_formula_sum 'Sr1 Ca1 La1 Nb1 O6' _cell_volume 147.238 _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 La La2 1 0.750 0.750 0.750 1.0 Nb Nb3 1 0.500 0.500 0.500 1.0 O O4 1 0.738 0.262 0.262 1.0 O O5 1 0.262 0.738 0.738 1.0 O O6 1 0.738 0.262 0.738 1.0 O O7 1 0.262 0.738 0.262 1.0 O O8 1 0.738 0.738 0.262 1.0 O O9 1 0.262 0.262 0.738 1.0 [/CIF]

Li4Cr3NiO8

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.101 _cell_length_b 5.111 _cell_length_c 5.878 _cell_angle_alpha 90.105 _cell_angle_beta 106.672 _cell_angle_gamma 99.525 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Cr3NiO8 _chemical_formula_sum 'Li4 Cr3 Ni1 O8' _cell_volume 144.573 _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 0.495 0.748 0.872 1.0 Li Li1 1 0.505 0.252 0.128 1.0 Li Li2 1 0.500 0.746 0.378 1.0 Li Li3 1 0.500 0.254 0.622 1.0 Cr Cr4 1 0.000 0.500 0.000 1.0 Cr Cr5 1 0.998 0.997 0.252 1.0 Cr Cr6 1 0.002 0.003 0.748 1.0 Ni Ni7 1 0.000 0.500 0.500 1.0 O O8 1 0.223 0.870 0.054 1.0 O O9 1 0.777 0.130 0.946 1.0 O O10 1 0.223 0.369 0.304 1.0 O O11 1 0.771 0.635 0.187 1.0 O O12 1 0.230 0.882 0.555 1.0 O O13 1 0.770 0.118 0.445 1.0 O O14 1 0.229 0.365 0.813 1.0 O O15 1 0.777 0.631 0.696 1.0 [/CIF]

GeH6CI3N

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.619 _cell_length_b 8.626 _cell_length_c 12.381 _cell_angle_alpha 89.635 _cell_angle_beta 89.628 _cell_angle_gamma 89.914 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeH6CI3N _chemical_formula_sum 'Ge4 H24 C4 I12 N4' _cell_volume 920.440 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.996 0.998 0.020 1.0 Ge Ge1 1 0.503 0.502 0.520 1.0 Ge Ge2 1 0.997 0.002 0.520 1.0 Ge Ge3 1 0.496 0.497 0.020 1.0 H H4 1 0.583 0.081 0.702 1.0 H H5 1 0.380 0.036 0.706 1.0 H H6 1 0.605 0.968 0.883 1.0 H H7 1 0.419 0.918 0.885 1.0 H H8 1 0.466 0.104 0.886 1.0 H H9 1 0.079 0.585 0.700 1.0 H H10 1 0.878 0.530 0.705 1.0 H H11 1 0.109 0.477 0.881 1.0 H H12 1 0.925 0.417 0.886 1.0 H H13 1 0.965 0.606 0.884 1.0 H H14 1 0.116 0.510 0.201 1.0 H H15 1 0.930 0.604 0.205 1.0 H H16 1 0.068 0.410 0.382 1.0 H H17 1 0.891 0.489 0.386 1.0 H H18 1 0.048 0.602 0.384 1.0 H H19 1 0.578 0.085 0.201 1.0 H H20 1 0.379 0.025 0.205 1.0 H H21 1 0.609 0.981 0.383 1.0 H H22 1 0.426 0.917 0.387 1.0 H H23 1 0.462 0.107 0.383 1.0 H H24 1 0.942 0.396 0.204 1.0 H H25 1 0.026 0.384 0.704 1.0 H H26 1 0.520 0.882 0.704 1.0 H H27 1 0.530 0.882 0.205 1.0 C C28 1 0.496 0.997 0.232 1.0 C C29 1 0.995 0.499 0.732 1.0 C C30 1 0.997 0.502 0.232 1.0 C C31 1 0.495 1.000 0.732 1.0 I I32 1 0.999 1.000 0.243 1.0 I I33 1 0.498 0.499 0.743 1.0 I I34 1 0.999 0.999 0.743 1.0 I I35 1 0.501 0.499 0.243 1.0 I I36 1 0.759 0.256 0.009 1.0 I I37 1 0.255 0.755 0.509 1.0 I I38 1 0.751 0.763 0.008 1.0 I I39 1 0.243 0.255 0.508 1.0 I I40 1 0.247 0.744 0.008 1.0 I I41 1 0.744 0.243 0.509 1.0 I I42 1 0.263 0.251 0.009 1.0 I I43 1 0.755 0.742 0.509 1.0 N N44 1 0.499 0.001 0.353 1.0 N N45 1 1.000 0.501 0.852 1.0 N N46 1 0.000 0.501 0.352 1.0 N N47 1 0.497 0.998 0.853 1.0 [/CIF]

Sr6Fe2Ru2O11

C2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.693 _cell_length_b 10.693 _cell_length_c 5.512 _cell_angle_alpha 88.969 _cell_angle_beta 88.969 _cell_angle_gamma 150.137 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr6Fe2Ru2O11 _chemical_formula_sum 'Sr6 Fe2 Ru2 O11' _cell_volume 313.018 _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 0.990 0.483 0.237 1.0 Sr Sr1 1 0.517 0.010 0.763 1.0 Sr Sr2 1 0.690 0.822 0.755 1.0 Sr Sr3 1 0.178 0.310 0.245 1.0 Sr Sr4 1 0.807 0.679 0.251 1.0 Sr Sr5 1 0.321 0.193 0.749 1.0 Fe Fe6 1 0.102 0.404 0.747 1.0 Fe Fe7 1 0.596 0.898 0.253 1.0 Ru Ru8 1 0.392 0.085 0.259 1.0 Ru Ru9 1 0.915 0.608 0.741 1.0 O O10 1 0.652 0.348 0.500 1.0 O O11 1 0.154 0.846 0.000 1.0 O O12 1 0.845 0.155 0.500 1.0 O O13 1 0.345 0.655 0.000 1.0 O O14 1 0.809 0.696 0.757 1.0 O O15 1 0.304 0.191 0.243 1.0 O O16 1 0.669 0.778 0.276 1.0 O O17 1 0.222 0.331 0.724 1.0 O O18 1 0.468 0.971 0.282 1.0 O O19 1 0.029 0.532 0.718 1.0 O O20 1 0.842 0.158 0.000 1.0 [/CIF]

Mg30TiSiO32

P4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.556 _cell_length_b 8.556 _cell_length_c 8.574 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg30TiSiO32 _chemical_formula_sum 'Mg30 Ti1 Si1 O32' _cell_volume 627.603 _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 0.500 0.000 1.0 Mg Mg1 1 0.000 0.500 0.500 1.0 Mg Mg2 1 0.500 0.000 0.000 1.0 Mg Mg3 1 0.500 0.000 0.500 1.0 Mg Mg4 1 0.500 0.500 0.000 1.0 Mg Mg5 1 0.500 0.500 0.500 1.0 Mg Mg6 1 0.000 0.251 0.250 1.0 Mg Mg7 1 0.000 0.251 0.750 1.0 Mg Mg8 1 0.000 0.749 0.250 1.0 Mg Mg9 1 0.000 0.749 0.750 1.0 Mg Mg10 1 0.500 0.250 0.251 1.0 Mg Mg11 1 0.500 0.250 0.749 1.0 Mg Mg12 1 0.500 0.750 0.251 1.0 Mg Mg13 1 0.500 0.750 0.749 1.0 Mg Mg14 1 0.251 0.000 0.250 1.0 Mg Mg15 1 0.251 0.000 0.750 1.0 Mg Mg16 1 0.250 0.500 0.251 1.0 Mg Mg17 1 0.250 0.500 0.749 1.0 Mg Mg18 1 0.749 0.000 0.250 1.0 Mg Mg19 1 0.749 0.000 0.750 1.0 Mg Mg20 1 0.750 0.500 0.251 1.0 Mg Mg21 1 0.750 0.500 0.749 1.0 Mg Mg22 1 0.252 0.252 0.000 1.0 Mg Mg23 1 0.251 0.251 0.500 1.0 Mg Mg24 1 0.252 0.748 0.000 1.0 Mg Mg25 1 0.251 0.749 0.500 1.0 Mg Mg26 1 0.748 0.252 0.000 1.0 Mg Mg27 1 0.749 0.251 0.500 1.0 Mg Mg28 1 0.748 0.748 0.000 1.0 Mg Mg29 1 0.749 0.749 0.500 1.0 Ti Ti30 1 0.000 0.000 0.000 1.0 Si Si31 1 0.000 0.000 0.500 1.0 O O32 1 0.253 0.000 0.000 1.0 O O33 1 0.262 0.000 0.500 1.0 O O34 1 0.250 0.500 0.000 1.0 O O35 1 0.252 0.500 0.500 1.0 O O36 1 0.747 0.000 0.000 1.0 O O37 1 0.738 0.000 0.500 1.0 O O38 1 0.750 0.500 0.000 1.0 O O39 1 0.748 0.500 0.500 1.0 O O40 1 0.249 0.249 0.250 1.0 O O41 1 0.249 0.249 0.750 1.0 O O42 1 0.249 0.751 0.250 1.0 O O43 1 0.249 0.751 0.750 1.0 O O44 1 0.751 0.249 0.250 1.0 O O45 1 0.751 0.249 0.750 1.0 O O46 1 0.751 0.751 0.250 1.0 O O47 1 0.751 0.751 0.750 1.0 O O48 1 0.000 0.000 0.254 1.0 O O49 1 0.000 0.000 0.746 1.0 O O50 1 0.000 0.500 0.248 1.0 O O51 1 0.000 0.500 0.752 1.0 O O52 1 0.500 0.000 0.248 1.0 O O53 1 0.500 0.000 0.752 1.0 O O54 1 0.500 0.500 0.249 1.0 O O55 1 0.500 0.500 0.751 1.0 O O56 1 0.000 0.253 0.000 1.0 O O57 1 0.000 0.262 0.500 1.0 O O58 1 0.000 0.747 0.000 1.0 O O59 1 0.000 0.738 0.500 1.0 O O60 1 0.500 0.250 0.000 1.0 O O61 1 0.500 0.252 0.500 1.0 O O62 1 0.500 0.750 0.000 1.0 O O63 1 0.500 0.748 0.500 1.0 [/CIF]

Sr2CoO3

Fmmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.578 _cell_length_b 3.578 _cell_length_c 7.649 _cell_angle_alpha 76.684 _cell_angle_beta 76.684 _cell_angle_gamma 90.867 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CoO3 _chemical_formula_sum 'Sr2 Co1 O3' _cell_volume 92.507 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.343 0.343 0.814 1.0 Sr Sr1 1 0.657 0.657 0.186 1.0 Co Co2 1 0.000 0.000 0.500 1.0 O O3 1 0.500 0.500 0.500 1.0 O O4 1 0.855 0.855 0.791 1.0 O O5 1 0.145 0.145 0.209 1.0 [/CIF]

Al(CuO2)3

P2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.229 _cell_length_b 2.856 _cell_length_c 8.453 _cell_angle_alpha 80.489 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al(CuO2)3 _chemical_formula_sum 'Al2 Cu6 O12' _cell_volume 267.301 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.000 0.665 0.170 1.0 Al Al1 1 0.500 0.335 0.830 1.0 Cu Cu2 1 0.247 0.440 0.608 1.0 Cu Cu3 1 0.252 0.102 0.269 1.0 Cu Cu4 1 0.251 0.777 0.955 1.0 Cu Cu5 1 0.752 0.898 0.731 1.0 Cu Cu6 1 0.747 0.560 0.392 1.0 Cu Cu7 1 0.751 0.223 0.045 1.0 O O8 1 0.592 0.870 0.752 1.0 O O9 1 0.596 0.535 0.399 1.0 O O10 1 0.599 0.245 0.014 1.0 O O11 1 0.096 0.465 0.601 1.0 O O12 1 0.092 0.130 0.248 1.0 O O13 1 0.099 0.755 0.986 1.0 O O14 1 0.900 0.896 0.718 1.0 O O15 1 0.903 0.579 0.354 1.0 O O16 1 0.906 0.208 0.089 1.0 O O17 1 0.403 0.421 0.646 1.0 O O18 1 0.400 0.104 0.282 1.0 O O19 1 0.406 0.792 0.911 1.0 [/CIF]

Dy2Al6Si4Au

R-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.956 _cell_length_b 16.956 _cell_length_c 16.956 _cell_angle_alpha 14.257 _cell_angle_beta 14.257 _cell_angle_gamma 14.257 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Al6Si4Au _chemical_formula_sum 'Dy2 Al6 Si4 Au1' _cell_volume 257.377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.565 0.565 0.565 1.0 Dy Dy1 1 0.435 0.435 0.435 1.0 Al Al2 1 0.185 0.185 0.185 1.0 Al Al3 1 0.815 0.815 0.815 1.0 Al Al4 1 0.948 0.948 0.948 1.0 Al Al5 1 0.683 0.683 0.683 1.0 Al Al6 1 0.317 0.317 0.317 1.0 Al Al7 1 0.052 0.052 0.052 1.0 Si Si8 1 0.266 0.266 0.266 1.0 Si Si9 1 0.135 0.135 0.135 1.0 Si Si10 1 0.865 0.865 0.865 1.0 Si Si11 1 0.734 0.734 0.734 1.0 Au Au12 1 0.000 0.000 0.000 1.0 [/CIF]

PuPd3

I4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.070 _cell_length_b 5.070 _cell_length_c 5.070 _cell_angle_alpha 131.713 _cell_angle_beta 131.713 _cell_angle_gamma 70.682 _symmetry_Int_Tables_number 1 _chemical_formula_structural PuPd3 _chemical_formula_sum 'Pu1 Pd3' _cell_volume 71.156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.000 0.000 0.000 1.0 Pd Pd1 1 0.750 0.250 0.500 1.0 Pd Pd2 1 0.250 0.750 0.500 1.0 Pd Pd3 1 0.500 0.500 0.000 1.0 [/CIF]

ZnCu2H4(SO4)2

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.915 _cell_length_b 5.913 _cell_length_c 9.766 _cell_angle_alpha 55.593 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCu2H4(SO4)2 _chemical_formula_sum 'Zn2 Cu4 H8 S4 O16' _cell_volume 377.062 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.500 0.000 0.500 1.0 Zn Zn1 1 0.000 0.000 0.000 1.0 Cu Cu2 1 0.631 0.807 0.950 1.0 Cu Cu3 1 0.869 0.807 0.450 1.0 Cu Cu4 1 0.369 0.193 0.050 1.0 Cu Cu5 1 0.131 0.193 0.550 1.0 H H6 1 0.514 0.523 0.238 1.0 H H7 1 0.986 0.523 0.738 1.0 H H8 1 0.486 0.477 0.762 1.0 H H9 1 0.014 0.477 0.262 1.0 H H10 1 0.615 0.477 0.396 1.0 H H11 1 0.885 0.477 0.896 1.0 H H12 1 0.385 0.523 0.604 1.0 H H13 1 0.115 0.523 0.104 1.0 S S14 1 0.873 0.129 0.629 1.0 S S15 1 0.627 0.129 0.129 1.0 S S16 1 0.127 0.871 0.371 1.0 S S17 1 0.373 0.871 0.871 1.0 O O18 1 0.861 0.962 0.821 1.0 O O19 1 0.639 0.962 0.321 1.0 O O20 1 0.139 0.038 0.179 1.0 O O21 1 0.361 0.038 0.679 1.0 O O22 1 0.765 0.960 0.585 1.0 O O23 1 0.735 0.960 0.085 1.0 O O24 1 0.235 0.040 0.415 1.0 O O25 1 0.265 0.040 0.915 1.0 O O26 1 0.779 0.395 0.559 1.0 O O27 1 0.721 0.395 0.059 1.0 O O28 1 0.221 0.605 0.441 1.0 O O29 1 0.279 0.605 0.941 1.0 O O30 1 0.519 0.416 0.359 1.0 O O31 1 0.981 0.416 0.859 1.0 O O32 1 0.481 0.584 0.641 1.0 O O33 1 0.019 0.584 0.141 1.0 [/CIF]

Li3Cr(BO3)2

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.706 _cell_length_b 5.263 _cell_length_c 10.771 _cell_angle_alpha 63.556 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Cr(BO3)2 _chemical_formula_sum 'Li12 Cr4 B8 O24' _cell_volume 441.864 _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 0.958 0.523 0.853 1.0 Li Li1 1 0.652 0.441 0.876 1.0 Li Li2 1 0.152 0.559 0.624 1.0 Li Li3 1 0.969 0.923 0.387 1.0 Li Li4 1 0.458 0.477 0.647 1.0 Li Li5 1 0.469 0.077 0.113 1.0 Li Li6 1 0.531 0.923 0.887 1.0 Li Li7 1 0.542 0.523 0.353 1.0 Li Li8 1 0.031 0.077 0.613 1.0 Li Li9 1 0.848 0.441 0.376 1.0 Li Li10 1 0.348 0.559 0.124 1.0 Li Li11 1 0.042 0.477 0.147 1.0 Cr Cr12 1 0.290 0.014 0.376 1.0 Cr Cr13 1 0.210 0.014 0.876 1.0 Cr Cr14 1 0.790 0.986 0.124 1.0 Cr Cr15 1 0.710 0.986 0.624 1.0 B B16 1 0.305 0.451 0.882 1.0 B B17 1 0.643 0.970 0.365 1.0 B B18 1 0.805 0.549 0.618 1.0 B B19 1 0.143 0.030 0.135 1.0 B B20 1 0.857 0.970 0.865 1.0 B B21 1 0.195 0.451 0.382 1.0 B B22 1 0.357 0.030 0.635 1.0 B B23 1 0.695 0.549 0.118 1.0 O O24 1 0.325 0.834 0.585 1.0 O O25 1 0.911 0.758 0.607 1.0 O O26 1 0.656 0.327 0.090 1.0 O O27 1 0.659 0.592 0.657 1.0 O O28 1 0.262 0.167 0.168 1.0 O O29 1 0.159 0.408 0.843 1.0 O O30 1 0.997 0.108 0.153 1.0 O O31 1 0.497 0.892 0.347 1.0 O O32 1 0.411 0.242 0.893 1.0 O O33 1 0.762 0.833 0.332 1.0 O O34 1 0.825 0.166 0.915 1.0 O O35 1 0.156 0.673 0.410 1.0 O O36 1 0.844 0.327 0.590 1.0 O O37 1 0.175 0.834 0.085 1.0 O O38 1 0.238 0.167 0.668 1.0 O O39 1 0.589 0.758 0.107 1.0 O O40 1 0.503 0.108 0.653 1.0 O O41 1 0.003 0.892 0.847 1.0 O O42 1 0.841 0.592 0.157 1.0 O O43 1 0.738 0.833 0.832 1.0 O O44 1 0.341 0.408 0.343 1.0 O O45 1 0.344 0.673 0.910 1.0 O O46 1 0.089 0.242 0.393 1.0 O O47 1 0.675 0.166 0.415 1.0 [/CIF]

NbInSe2

P-6m2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.510 _cell_length_b 3.510 _cell_length_c 8.471 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.999 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbInSe2 _chemical_formula_sum 'Nb1 In1 Se2' _cell_volume 90.399 _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 1.000 1.000 0.500 1.0 In In1 1 1.000 1.000 0.000 1.0 Se Se2 1 0.333 0.667 0.697 1.0 Se Se3 1 0.333 0.667 0.303 1.0 [/CIF]

Sc3V2Si3

P6_3/mcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.650 _cell_length_b 7.650 _cell_length_c 5.176 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3V2Si3 _chemical_formula_sum 'Sc6 V4 Si6' _cell_volume 262.296 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.246 0.000 0.750 1.0 Sc Sc1 1 0.754 0.000 0.250 1.0 Sc Sc2 1 0.000 0.246 0.750 1.0 Sc Sc3 1 0.000 0.754 0.250 1.0 Sc Sc4 1 0.754 0.754 0.750 1.0 Sc Sc5 1 0.246 0.246 0.250 1.0 V V6 1 0.333 0.667 0.500 1.0 V V7 1 0.667 0.333 0.500 1.0 V V8 1 0.667 0.333 0.000 1.0 V V9 1 0.333 0.667 0.000 1.0 Si Si10 1 0.595 0.000 0.750 1.0 Si Si11 1 0.405 0.000 0.250 1.0 Si Si12 1 0.000 0.595 0.750 1.0 Si Si13 1 0.000 0.405 0.250 1.0 Si Si14 1 0.405 0.405 0.750 1.0 Si Si15 1 0.595 0.595 0.250 1.0 [/CIF]

Pr

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.787 _cell_length_b 3.794 _cell_length_c 5.951 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.938 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr _chemical_formula_sum Pr2 _cell_volume 74.092 _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 0.165 0.331 0.250 1.0 Pr Pr1 1 0.835 0.669 0.750 1.0 [/CIF]

CoSn3

Cmce

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.239 _cell_length_b 6.246 _cell_length_c 9.041 _cell_angle_alpha 90.000 _cell_angle_beta 69.817 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSn3 _chemical_formula_sum 'Co4 Sn12' _cell_volume 330.710 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.920 0.000 0.160 1.0 Co Co1 1 0.420 0.500 0.160 1.0 Co Co2 1 0.080 0.000 0.840 1.0 Co Co3 1 0.580 0.500 0.840 1.0 Sn Sn4 1 0.337 0.163 0.000 1.0 Sn Sn5 1 0.837 0.337 0.000 1.0 Sn Sn6 1 0.163 0.663 0.000 1.0 Sn Sn7 1 0.663 0.837 0.000 1.0 Sn Sn8 1 0.523 0.191 0.330 1.0 Sn Sn9 1 0.023 0.309 0.330 1.0 Sn Sn10 1 0.647 0.691 0.330 1.0 Sn Sn11 1 0.147 0.809 0.330 1.0 Sn Sn12 1 0.853 0.191 0.670 1.0 Sn Sn13 1 0.353 0.309 0.670 1.0 Sn Sn14 1 0.977 0.691 0.670 1.0 Sn Sn15 1 0.477 0.809 0.670 1.0 [/CIF]

HPb3Cl4OF

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.273 _cell_length_b 7.889 _cell_length_c 8.685 _cell_angle_alpha 103.293 _cell_angle_beta 101.151 _cell_angle_gamma 89.759 _symmetry_Int_Tables_number 1 _chemical_formula_structural HPb3Cl4OF _chemical_formula_sum 'H2 Pb6 Cl8 O2 F2' _cell_volume 475.437 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.993 0.753 0.005 1.0 H H1 1 0.007 0.247 0.995 1.0 Pb Pb2 1 0.251 0.840 0.411 1.0 Pb Pb3 1 0.749 0.160 0.589 1.0 Pb Pb4 1 0.661 0.786 0.130 1.0 Pb Pb5 1 0.339 0.214 0.870 1.0 Pb Pb6 1 0.713 0.640 0.596 1.0 Pb Pb7 1 0.287 0.360 0.404 1.0 Cl Cl8 1 0.919 0.076 0.303 1.0 Cl Cl9 1 0.081 0.924 0.697 1.0 Cl Cl10 1 0.651 0.980 0.857 1.0 Cl Cl11 1 0.349 0.020 0.143 1.0 Cl Cl12 1 0.923 0.581 0.308 1.0 Cl Cl13 1 0.077 0.419 0.692 1.0 Cl Cl14 1 0.354 0.540 0.144 1.0 Cl Cl15 1 0.646 0.460 0.856 1.0 O O16 1 0.606 0.365 0.462 1.0 O O17 1 0.394 0.635 0.538 1.0 F F18 1 0.615 0.862 0.423 1.0 F F19 1 0.385 0.138 0.577 1.0 [/CIF]

Li3Mn4(PO4)6

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.258 _cell_length_b 8.526 _cell_length_c 12.044 _cell_angle_alpha 90.237 _cell_angle_beta 90.561 _cell_angle_gamma 90.041 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Mn4(PO4)6 _chemical_formula_sum 'Li6 Mn8 P12 O48' _cell_volume 847.914 _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 0.927 0.909 0.302 1.0 Li Li1 1 0.805 0.201 0.829 1.0 Li Li2 1 0.577 0.392 0.195 1.0 Li Li3 1 0.423 0.600 0.804 1.0 Li Li4 1 0.077 0.494 0.337 1.0 Li Li5 1 0.083 0.098 0.692 1.0 Mn Mn6 1 0.745 0.969 0.107 1.0 Mn Mn7 1 0.745 0.471 0.397 1.0 Mn Mn8 1 0.744 0.029 0.612 1.0 Mn Mn9 1 0.755 0.536 0.886 1.0 Mn Mn10 1 0.247 0.469 0.112 1.0 Mn Mn11 1 0.257 0.970 0.385 1.0 Mn Mn12 1 0.245 0.533 0.607 1.0 Mn Mn13 1 0.252 0.027 0.894 1.0 P P14 1 0.962 0.754 0.506 1.0 P P15 1 0.887 0.615 0.147 1.0 P P16 1 0.889 0.887 0.851 1.0 P P17 1 0.610 0.117 0.362 1.0 P P18 1 0.615 0.388 0.646 1.0 P P19 1 0.533 0.249 0.993 1.0 P P20 1 0.460 0.749 0.007 1.0 P P21 1 0.387 0.615 0.349 1.0 P P22 1 0.390 0.886 0.646 1.0 P P23 1 0.117 0.115 0.145 1.0 P P24 1 0.111 0.382 0.862 1.0 P P25 1 0.038 0.247 0.494 1.0 O O26 1 0.938 0.112 0.109 1.0 O O27 1 0.941 0.122 0.558 1.0 O O28 1 0.939 0.329 0.400 1.0 O O29 1 0.931 0.415 0.826 1.0 O O30 1 0.876 0.794 0.167 1.0 O O31 1 0.859 0.582 0.023 1.0 O O32 1 0.904 0.635 0.414 1.0 O O33 1 0.880 0.995 0.744 1.0 O O34 1 0.838 0.719 0.816 1.0 O O35 1 0.807 0.831 0.552 1.0 O O36 1 0.771 0.518 0.222 1.0 O O37 1 0.734 0.028 0.295 1.0 O O38 1 0.776 0.962 0.934 1.0 O O39 1 0.731 0.446 0.554 1.0 O O40 1 0.683 0.327 0.937 1.0 O O41 1 0.678 0.226 0.687 1.0 O O42 1 0.598 0.144 0.086 1.0 O O43 1 0.625 0.094 0.488 1.0 O O44 1 0.618 0.300 0.341 1.0 O O45 1 0.629 0.499 0.749 1.0 O O46 1 0.561 0.824 0.100 1.0 O O47 1 0.564 0.613 0.394 1.0 O O48 1 0.567 0.930 0.679 1.0 O O49 1 0.556 0.626 0.937 1.0 O O50 1 0.443 0.380 0.057 1.0 O O51 1 0.436 0.075 0.323 1.0 O O52 1 0.438 0.389 0.608 1.0 O O53 1 0.433 0.172 0.899 1.0 O O54 1 0.384 0.513 0.241 1.0 O O55 1 0.377 0.707 0.666 1.0 O O56 1 0.355 0.918 0.523 1.0 O O57 1 0.400 0.860 0.914 1.0 O O58 1 0.341 0.784 0.315 1.0 O O59 1 0.307 0.668 0.052 1.0 O O60 1 0.264 0.548 0.430 1.0 O O61 1 0.231 0.055 0.052 1.0 O O62 1 0.275 0.982 0.723 1.0 O O63 1 0.231 0.474 0.794 1.0 O O64 1 0.186 0.171 0.441 1.0 O O65 1 0.176 0.279 0.185 1.0 O O66 1 0.132 0.005 0.248 1.0 O O67 1 0.098 0.358 0.587 1.0 O O68 1 0.127 0.408 0.987 1.0 O O69 1 0.116 0.199 0.840 1.0 O O70 1 0.063 0.569 0.183 1.0 O O71 1 0.062 0.681 0.599 1.0 O O72 1 0.056 0.874 0.434 1.0 O O73 1 0.069 0.884 0.888 1.0 [/CIF]

Dy(MnSi)2

I4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.875 _cell_length_b 3.875 _cell_length_c 5.913 _cell_angle_alpha 109.129 _cell_angle_beta 109.129 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy(MnSi)2 _chemical_formula_sum 'Dy1 Mn2 Si2' _cell_volume 78.684 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.000 0.000 0.000 1.0 Mn Mn1 1 0.250 0.750 0.500 1.0 Mn Mn2 1 0.750 0.250 0.500 1.0 Si Si3 1 0.617 0.617 0.235 1.0 Si Si4 1 0.383 0.383 0.765 1.0 [/CIF]

SrAlIn

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.259 _cell_length_b 6.259 _cell_length_c 8.035 _cell_angle_alpha 50.919 _cell_angle_beta 50.919 _cell_angle_gamma 46.760 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAlIn _chemical_formula_sum 'Sr2 Al2 In2' _cell_volume 166.685 _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 0.454 0.454 0.297 1.0 Sr Sr1 1 0.546 0.546 0.703 1.0 Al Al2 1 0.152 0.152 0.907 1.0 Al Al3 1 0.848 0.848 0.093 1.0 In In4 1 0.831 0.831 0.737 1.0 In In5 1 0.169 0.169 0.263 1.0 [/CIF]

Ca(CrS2)2

Imma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.376 _cell_length_b 7.376 _cell_length_c 7.376 _cell_angle_alpha 120.467 _cell_angle_beta 119.205 _cell_angle_gamma 90.287 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(CrS2)2 _chemical_formula_sum 'Ca2 Cr4 S8' _cell_volume 284.442 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.500 0.500 0.000 1.0 Ca Ca1 1 0.000 0.500 0.500 1.0 Cr Cr2 1 0.877 0.127 0.750 1.0 Cr Cr3 1 0.123 0.873 0.250 1.0 Cr Cr4 1 0.500 0.500 0.500 1.0 Cr Cr5 1 0.500 0.000 0.000 1.0 S S6 1 0.288 0.763 0.525 1.0 S S7 1 0.739 0.763 0.975 1.0 S S8 1 0.266 0.783 0.017 1.0 S S9 1 0.712 0.237 0.475 1.0 S S10 1 0.734 0.752 0.517 1.0 S S11 1 0.261 0.237 0.025 1.0 S S12 1 0.266 0.248 0.483 1.0 S S13 1 0.734 0.217 0.983 1.0 [/CIF]

Zn4Ni5Ge

P4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.894 _cell_length_b 2.894 _cell_length_c 14.571 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn4Ni5Ge _chemical_formula_sum 'Zn4 Ni5 Ge1' _cell_volume 122.058 _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 Zn Zn0 1 0.000 0.000 0.202 1.0 Zn Zn1 1 0.000 0.000 0.400 1.0 Zn Zn2 1 0.000 0.000 0.600 1.0 Zn Zn3 1 0.000 0.000 0.798 1.0 Ni Ni4 1 0.500 0.500 0.097 1.0 Ni Ni5 1 0.500 0.500 0.301 1.0 Ni Ni6 1 0.500 0.500 0.500 1.0 Ni Ni7 1 0.500 0.500 0.699 1.0 Ni Ni8 1 0.500 0.500 0.903 1.0 Ge Ge9 1 0.000 0.000 0.000 1.0 [/CIF]

Li3SiSbCO7

P2_1/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.872 _cell_length_b 5.045 _cell_length_c 9.073 _cell_angle_alpha 86.652 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3SiSbCO7 _chemical_formula_sum 'Li6 Si2 Sb2 C2 O14' _cell_volume 313.982 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.250 0.833 0.920 1.0 Li Li1 1 0.052 0.224 0.717 1.0 Li Li2 1 0.448 0.224 0.717 1.0 Li Li3 1 0.552 0.776 0.283 1.0 Li Li4 1 0.948 0.776 0.283 1.0 Li Li5 1 0.750 0.167 0.080 1.0 Si Si6 1 0.250 0.730 0.595 1.0 Si Si7 1 0.750 0.270 0.405 1.0 Sb Sb8 1 0.750 0.753 0.661 1.0 Sb Sb9 1 0.250 0.247 0.339 1.0 C C10 1 0.750 0.709 0.979 1.0 C C11 1 0.250 0.291 0.021 1.0 O O12 1 0.250 0.235 0.883 1.0 O O13 1 0.750 0.915 0.882 1.0 O O14 1 0.750 0.471 0.937 1.0 O O15 1 0.063 0.837 0.689 1.0 O O16 1 0.437 0.837 0.689 1.0 O O17 1 0.250 0.406 0.587 1.0 O O18 1 0.750 0.145 0.581 1.0 O O19 1 0.250 0.855 0.419 1.0 O O20 1 0.750 0.594 0.413 1.0 O O21 1 0.563 0.163 0.311 1.0 O O22 1 0.937 0.163 0.311 1.0 O O23 1 0.250 0.529 0.063 1.0 O O24 1 0.250 0.085 0.118 1.0 O O25 1 0.750 0.765 0.117 1.0 [/CIF]

LiTbSe2

R-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.882 _cell_length_b 6.882 _cell_length_c 6.882 _cell_angle_alpha 34.409 _cell_angle_beta 34.409 _cell_angle_gamma 34.409 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTbSe2 _chemical_formula_sum 'Li1 Tb1 Se2' _cell_volume 92.855 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.500 0.500 1.0 Tb Tb1 1 0.000 0.000 0.000 1.0 Se Se2 1 0.249 0.249 0.249 1.0 Se Se3 1 0.751 0.751 0.751 1.0 [/CIF]

FeO2

Fd-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.768 _cell_length_b 5.768 _cell_length_c 5.768 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeO2 _chemical_formula_sum 'Fe4 O8' _cell_volume 135.665 _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 0.125 0.125 0.125 1.0 Fe Fe1 1 0.125 0.125 0.625 1.0 Fe Fe2 1 0.125 0.625 0.125 1.0 Fe Fe3 1 0.625 0.125 0.125 1.0 O O4 1 0.915 0.362 0.362 1.0 O O5 1 0.362 0.362 0.362 1.0 O O6 1 0.335 0.888 0.888 1.0 O O7 1 0.888 0.888 0.335 1.0 O O8 1 0.888 0.888 0.888 1.0 O O9 1 0.888 0.335 0.888 1.0 O O10 1 0.362 0.362 0.915 1.0 O O11 1 0.362 0.915 0.362 1.0 [/CIF]

H3CCl

Cmc2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.138 _cell_length_b 4.138 _cell_length_c 7.652 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 103.541 _symmetry_Int_Tables_number 1 _chemical_formula_structural H3CCl _chemical_formula_sum 'H6 C2 Cl2' _cell_volume 127.363 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.570 0.570 0.136 1.0 H H1 1 0.430 0.430 0.636 1.0 H H2 1 0.207 0.484 0.997 1.0 H H3 1 0.484 0.207 0.997 1.0 H H4 1 0.793 0.516 0.497 1.0 H H5 1 0.516 0.793 0.497 1.0 C C6 1 0.375 0.375 0.076 1.0 C C7 1 0.625 0.625 0.576 1.0 Cl Cl8 1 0.136 0.136 0.247 1.0 Cl Cl9 1 0.864 0.864 0.747 1.0 [/CIF]

TaRh2

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.014 _cell_length_b 5.476 _cell_length_c 8.220 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRh2 _chemical_formula_sum 'Ta4 Rh8' _cell_volume 180.700 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.750 0.164 0.603 1.0 Ta Ta1 1 0.750 0.664 0.897 1.0 Ta Ta2 1 0.250 0.836 0.397 1.0 Ta Ta3 1 0.250 0.336 0.103 1.0 Rh Rh4 1 0.750 0.147 0.926 1.0 Rh Rh5 1 0.750 0.647 0.574 1.0 Rh Rh6 1 0.250 0.853 0.074 1.0 Rh Rh7 1 0.250 0.353 0.426 1.0 Rh Rh8 1 0.750 0.088 0.268 1.0 Rh Rh9 1 0.750 0.588 0.232 1.0 Rh Rh10 1 0.250 0.912 0.732 1.0 Rh Rh11 1 0.250 0.412 0.768 1.0 [/CIF]

Ti2H2CSe4Cl16O5

P2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.950 _cell_length_b 12.503 _cell_length_c 14.862 _cell_angle_alpha 65.854 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2H2CSe4Cl16O5 _chemical_formula_sum 'Ti4 H4 C2 Se8 Cl32 O10' _cell_volume 2026.258 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.115 0.505 0.628 1.0 Ti Ti1 1 0.115 0.495 0.872 1.0 Ti Ti2 1 0.885 0.505 0.128 1.0 Ti Ti3 1 0.885 0.495 0.372 1.0 H H4 1 0.176 0.951 0.087 1.0 H H5 1 0.176 0.049 0.413 1.0 H H6 1 0.824 0.951 0.587 1.0 H H7 1 0.824 0.049 0.913 1.0 C C8 1 0.061 0.000 0.750 1.0 C C9 1 0.939 0.000 0.250 1.0 Se Se10 1 0.645 0.997 0.620 1.0 Se Se11 1 0.645 0.003 0.880 1.0 Se Se12 1 0.660 0.832 0.812 1.0 Se Se13 1 0.660 0.168 0.688 1.0 Se Se14 1 0.340 0.832 0.312 1.0 Se Se15 1 0.340 0.168 0.188 1.0 Se Se16 1 0.355 0.997 0.120 1.0 Se Se17 1 0.355 0.003 0.380 1.0 Cl Cl18 1 0.584 0.315 0.721 1.0 Cl Cl19 1 0.584 0.685 0.779 1.0 Cl Cl20 1 0.767 0.378 0.115 1.0 Cl Cl21 1 0.767 0.622 0.385 1.0 Cl Cl22 1 0.609 0.971 0.194 1.0 Cl Cl23 1 0.609 0.029 0.306 1.0 Cl Cl24 1 0.392 0.129 0.953 1.0 Cl Cl25 1 0.392 0.871 0.547 1.0 Cl Cl26 1 0.840 0.316 0.472 1.0 Cl Cl27 1 0.840 0.684 0.028 1.0 Cl Cl28 1 0.762 0.729 0.637 1.0 Cl Cl29 1 0.762 0.271 0.863 1.0 Cl Cl30 1 0.938 0.540 0.880 1.0 Cl Cl31 1 0.938 0.460 0.620 1.0 Cl Cl32 1 0.897 0.793 0.547 1.0 Cl Cl33 1 0.897 0.207 0.953 1.0 Cl Cl34 1 0.103 0.793 0.047 1.0 Cl Cl35 1 0.103 0.207 0.453 1.0 Cl Cl36 1 0.062 0.540 0.380 1.0 Cl Cl37 1 0.062 0.460 0.120 1.0 Cl Cl38 1 0.238 0.729 0.137 1.0 Cl Cl39 1 0.238 0.271 0.363 1.0 Cl Cl40 1 0.160 0.316 0.972 1.0 Cl Cl41 1 0.160 0.684 0.528 1.0 Cl Cl42 1 0.608 0.129 0.453 1.0 Cl Cl43 1 0.608 0.871 0.047 1.0 Cl Cl44 1 0.391 0.971 0.694 1.0 Cl Cl45 1 0.391 0.029 0.806 1.0 Cl Cl46 1 0.233 0.378 0.615 1.0 Cl Cl47 1 0.233 0.622 0.885 1.0 Cl Cl48 1 0.416 0.315 0.221 1.0 Cl Cl49 1 0.416 0.685 0.279 1.0 O O50 1 0.061 0.910 0.743 1.0 O O51 1 0.061 0.090 0.757 1.0 O O52 1 0.204 0.011 0.108 1.0 O O53 1 0.204 0.989 0.392 1.0 O O54 1 0.869 0.500 0.250 1.0 O O55 1 0.131 0.500 0.750 1.0 O O56 1 0.796 0.011 0.608 1.0 O O57 1 0.796 0.989 0.892 1.0 O O58 1 0.939 0.910 0.243 1.0 O O59 1 0.939 0.090 0.257 1.0 [/CIF]

TaGaNi6

P4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.596 _cell_length_b 3.596 _cell_length_c 7.131 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGaNi6 _chemical_formula_sum 'Ta1 Ga1 Ni6' _cell_volume 92.208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.000 0.000 0.500 1.0 Ga Ga1 1 0.000 0.000 0.000 1.0 Ni Ni2 1 0.500 0.500 0.000 1.0 Ni Ni3 1 0.500 0.500 0.500 1.0 Ni Ni4 1 0.500 0.000 0.247 1.0 Ni Ni5 1 0.500 0.000 0.753 1.0 Ni Ni6 1 0.000 0.500 0.247 1.0 Ni Ni7 1 0.000 0.500 0.753 1.0 [/CIF]

Sr4Y2(Fe2O5)3

Fmmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.338 _cell_length_b 12.310 _cell_length_c 5.521 _cell_angle_alpha 77.338 _cell_angle_beta 76.774 _cell_angle_gamma 25.888 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4Y2(Fe2O5)3 _chemical_formula_sum 'Sr4 Y2 Fe6 O15' _cell_volume 356.224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.684 0.155 0.845 1.0 Sr Sr1 1 0.155 0.684 0.316 1.0 Sr Sr2 1 0.316 0.845 0.155 1.0 Sr Sr3 1 0.845 0.316 0.684 1.0 Y Y4 1 0.500 0.000 0.000 1.0 Y Y5 1 0.000 0.500 0.500 1.0 Fe Fe6 1 0.253 0.747 0.747 1.0 Fe Fe7 1 0.747 0.253 0.253 1.0 Fe Fe8 1 0.575 0.086 0.425 1.0 Fe Fe9 1 0.086 0.575 0.914 1.0 Fe Fe10 1 0.425 0.914 0.575 1.0 Fe Fe11 1 0.914 0.425 0.086 1.0 O O12 1 0.812 0.812 0.688 1.0 O O13 1 0.312 0.312 0.188 1.0 O O14 1 0.303 0.303 0.697 1.0 O O15 1 0.817 0.817 0.183 1.0 O O16 1 0.688 0.688 0.812 1.0 O O17 1 0.188 0.188 0.312 1.0 O O18 1 0.183 0.183 0.817 1.0 O O19 1 0.697 0.697 0.303 1.0 O O20 1 0.635 0.190 0.365 1.0 O O21 1 0.190 0.635 0.810 1.0 O O22 1 0.365 0.810 0.635 1.0 O O23 1 0.810 0.365 0.190 1.0 O O24 1 0.000 0.000 0.000 1.0 O O25 1 0.000 0.000 0.500 1.0 O O26 1 0.500 0.500 0.000 1.0 [/CIF]

Mn3C

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.939 _cell_length_b 6.704 _cell_length_c 4.437 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3C _chemical_formula_sum 'Mn12 C4' _cell_volume 146.922 _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 0.685 0.066 0.342 1.0 Mn Mn1 1 0.185 0.434 0.158 1.0 Mn Mn2 1 0.315 0.566 0.658 1.0 Mn Mn3 1 0.815 0.934 0.842 1.0 Mn Mn4 1 0.315 0.934 0.658 1.0 Mn Mn5 1 0.815 0.566 0.842 1.0 Mn Mn6 1 0.685 0.434 0.342 1.0 Mn Mn7 1 0.185 0.066 0.158 1.0 Mn Mn8 1 0.531 0.250 0.840 1.0 Mn Mn9 1 0.031 0.250 0.660 1.0 Mn Mn10 1 0.469 0.750 0.160 1.0 Mn Mn11 1 0.969 0.750 0.340 1.0 C C12 1 0.878 0.250 0.066 1.0 C C13 1 0.378 0.250 0.434 1.0 C C14 1 0.122 0.750 0.934 1.0 C C15 1 0.622 0.750 0.566 1.0 [/CIF]

Nd(NiO2)2

Cmce

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.031 _cell_length_b 5.578 _cell_length_c 6.512 _cell_angle_alpha 90.000 _cell_angle_beta 117.583 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd(NiO2)2 _chemical_formula_sum 'Nd2 Ni4 O8' _cell_volume 194.160 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.000 0.000 0.000 1.0 Nd Nd1 1 0.500 0.500 0.000 1.0 Ni Ni2 1 0.688 0.907 0.376 1.0 Ni Ni3 1 0.312 0.093 0.624 1.0 Ni Ni4 1 0.812 0.407 0.624 1.0 Ni Ni5 1 0.188 0.593 0.376 1.0 O O6 1 0.147 0.250 0.793 1.0 O O7 1 0.853 0.750 0.207 1.0 O O8 1 0.353 0.750 0.207 1.0 O O9 1 0.647 0.250 0.793 1.0 O O10 1 0.667 0.243 0.333 1.0 O O11 1 0.333 0.757 0.667 1.0 O O12 1 0.833 0.743 0.667 1.0 O O13 1 0.167 0.257 0.333 1.0 [/CIF]

Sr3(VN2)2

Pnna

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.917 _cell_length_b 10.164 _cell_length_c 9.746 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3(VN2)2 _chemical_formula_sum 'Sr12 V8 N16' _cell_volume 586.048 _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 0.616 0.157 0.418 1.0 Sr Sr1 1 0.884 0.843 0.418 1.0 Sr Sr2 1 0.616 0.343 0.082 1.0 Sr Sr3 1 0.884 0.657 0.082 1.0 Sr Sr4 1 0.384 0.843 0.582 1.0 Sr Sr5 1 0.116 0.157 0.582 1.0 Sr Sr6 1 0.384 0.657 0.918 1.0 Sr Sr7 1 0.116 0.343 0.918 1.0 Sr Sr8 1 0.750 0.500 0.403 1.0 Sr Sr9 1 0.750 0.000 0.097 1.0 Sr Sr10 1 0.250 0.500 0.597 1.0 Sr Sr11 1 0.250 0.000 0.903 1.0 V V12 1 0.750 0.500 0.737 1.0 V V13 1 0.750 0.000 0.763 1.0 V V14 1 0.250 0.500 0.263 1.0 V V15 1 0.250 0.000 0.237 1.0 V V16 1 0.650 0.250 0.750 1.0 V V17 1 0.850 0.750 0.750 1.0 V V18 1 0.350 0.750 0.250 1.0 V V19 1 0.150 0.250 0.250 1.0 N N20 1 0.848 0.353 0.632 1.0 N N21 1 0.652 0.647 0.632 1.0 N N22 1 0.848 0.147 0.868 1.0 N N23 1 0.652 0.853 0.868 1.0 N N24 1 0.152 0.647 0.368 1.0 N N25 1 0.348 0.353 0.368 1.0 N N26 1 0.152 0.853 0.132 1.0 N N27 1 0.348 0.147 0.132 1.0 N N28 1 0.516 0.414 0.834 1.0 N N29 1 0.984 0.586 0.834 1.0 N N30 1 0.516 0.086 0.666 1.0 N N31 1 0.984 0.914 0.666 1.0 N N32 1 0.484 0.586 0.166 1.0 N N33 1 0.016 0.414 0.166 1.0 N N34 1 0.484 0.914 0.334 1.0 N N35 1 0.016 0.086 0.334 1.0 [/CIF]

Zr5Si3

Pm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.723 _cell_length_b 6.461 _cell_length_c 7.157 _cell_angle_alpha 87.595 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Si3 _chemical_formula_sum 'Zr5 Si3' _cell_volume 172.015 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.500 0.292 0.838 1.0 Zr Zr1 1 0.500 0.690 0.139 1.0 Zr Zr2 1 0.500 0.837 0.709 1.0 Zr Zr3 1 0.500 0.148 0.332 1.0 Zr Zr4 1 0.000 0.544 0.484 1.0 Si Si5 1 0.000 0.131 0.606 1.0 Si Si6 1 0.000 0.369 0.134 1.0 Si Si7 1 0.000 0.600 0.868 1.0 [/CIF]

MgCoCu2SnS4

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.862 _cell_length_b 5.862 _cell_length_c 6.629 _cell_angle_alpha 112.222 _cell_angle_beta 112.235 _cell_angle_gamma 98.228 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCoCu2SnS4 _chemical_formula_sum 'Mg1 Co1 Cu2 Sn1 S4' _cell_volume 184.005 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.740 0.740 0.482 1.0 Co Co1 1 0.005 0.005 0.010 1.0 Cu Cu2 1 0.759 0.258 0.517 1.0 Cu Cu3 1 0.258 0.759 0.517 1.0 Sn Sn4 1 0.449 0.449 0.896 1.0 S S5 1 0.672 0.087 0.760 1.0 S S6 1 0.905 0.905 0.270 1.0 S S7 1 0.087 0.672 0.760 1.0 S S8 1 0.364 0.364 0.268 1.0 [/CIF]

TiHg6P4Cl7

Pa-3

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.047 _cell_length_b 12.047 _cell_length_c 12.047 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiHg6P4Cl7 _chemical_formula_sum 'Ti4 Hg24 P16 Cl28' _cell_volume 1748.294 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.000 0.000 0.500 1.0 Ti Ti1 1 0.500 0.000 0.000 1.0 Ti Ti2 1 0.500 0.500 0.500 1.0 Ti Ti3 1 0.000 0.500 0.000 1.0 Hg Hg4 1 0.040 0.693 0.301 1.0 Hg Hg5 1 0.193 0.301 0.460 1.0 Hg Hg6 1 0.807 0.699 0.540 1.0 Hg Hg7 1 0.460 0.193 0.301 1.0 Hg Hg8 1 0.040 0.807 0.801 1.0 Hg Hg9 1 0.307 0.699 0.960 1.0 Hg Hg10 1 0.693 0.301 0.040 1.0 Hg Hg11 1 0.960 0.193 0.199 1.0 Hg Hg12 1 0.801 0.460 0.307 1.0 Hg Hg13 1 0.960 0.307 0.699 1.0 Hg Hg14 1 0.540 0.693 0.199 1.0 Hg Hg15 1 0.540 0.807 0.699 1.0 Hg Hg16 1 0.807 0.801 0.040 1.0 Hg Hg17 1 0.699 0.540 0.807 1.0 Hg Hg18 1 0.693 0.199 0.540 1.0 Hg Hg19 1 0.301 0.460 0.193 1.0 Hg Hg20 1 0.193 0.199 0.960 1.0 Hg Hg21 1 0.301 0.040 0.693 1.0 Hg Hg22 1 0.801 0.040 0.807 1.0 Hg Hg23 1 0.307 0.801 0.460 1.0 Hg Hg24 1 0.699 0.960 0.307 1.0 Hg Hg25 1 0.199 0.540 0.693 1.0 Hg Hg26 1 0.199 0.960 0.193 1.0 Hg Hg27 1 0.460 0.307 0.801 1.0 P P28 1 0.231 0.769 0.269 1.0 P P29 1 0.661 0.161 0.339 1.0 P P30 1 0.339 0.661 0.161 1.0 P P31 1 0.731 0.731 0.731 1.0 P P32 1 0.231 0.731 0.769 1.0 P P33 1 0.339 0.839 0.661 1.0 P P34 1 0.769 0.231 0.731 1.0 P P35 1 0.839 0.661 0.339 1.0 P P36 1 0.269 0.269 0.269 1.0 P P37 1 0.731 0.769 0.231 1.0 P P38 1 0.661 0.339 0.839 1.0 P P39 1 0.161 0.339 0.661 1.0 P P40 1 0.769 0.269 0.231 1.0 P P41 1 0.839 0.839 0.839 1.0 P P42 1 0.269 0.231 0.769 1.0 P P43 1 0.161 0.161 0.161 1.0 Cl Cl44 1 0.544 0.691 0.462 1.0 Cl Cl45 1 0.309 0.962 0.956 1.0 Cl Cl46 1 0.456 0.309 0.538 1.0 Cl Cl47 1 0.500 0.000 0.500 1.0 Cl Cl48 1 0.538 0.456 0.309 1.0 Cl Cl49 1 0.691 0.462 0.544 1.0 Cl Cl50 1 0.809 0.962 0.544 1.0 Cl Cl51 1 0.956 0.191 0.462 1.0 Cl Cl52 1 0.809 0.538 0.044 1.0 Cl Cl53 1 0.000 0.000 0.000 1.0 Cl Cl54 1 0.456 0.191 0.038 1.0 Cl Cl55 1 0.544 0.809 0.962 1.0 Cl Cl56 1 0.462 0.956 0.191 1.0 Cl Cl57 1 0.962 0.544 0.809 1.0 Cl Cl58 1 0.044 0.691 0.038 1.0 Cl Cl59 1 0.038 0.456 0.191 1.0 Cl Cl60 1 0.538 0.044 0.809 1.0 Cl Cl61 1 0.000 0.500 0.500 1.0 Cl Cl62 1 0.956 0.309 0.962 1.0 Cl Cl63 1 0.309 0.538 0.456 1.0 Cl Cl64 1 0.962 0.956 0.309 1.0 Cl Cl65 1 0.462 0.544 0.691 1.0 Cl Cl66 1 0.500 0.500 0.000 1.0 Cl Cl67 1 0.038 0.044 0.691 1.0 Cl Cl68 1 0.191 0.462 0.956 1.0 Cl Cl69 1 0.044 0.809 0.538 1.0 Cl Cl70 1 0.191 0.038 0.456 1.0 Cl Cl71 1 0.691 0.038 0.044 1.0 [/CIF]

RbSn3

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.884 _cell_length_b 7.884 _cell_length_c 5.460 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSn3 _chemical_formula_sum 'Rb2 Sn6' _cell_volume 293.937 _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 0.333 0.667 0.750 1.0 Rb Rb1 1 0.667 0.333 0.250 1.0 Sn Sn2 1 0.128 0.256 0.250 1.0 Sn Sn3 1 0.744 0.872 0.250 1.0 Sn Sn4 1 0.128 0.872 0.250 1.0 Sn Sn5 1 0.872 0.744 0.750 1.0 Sn Sn6 1 0.256 0.128 0.750 1.0 Sn Sn7 1 0.872 0.128 0.750 1.0 [/CIF]

Er3Al3CoGe2

P-62m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.893 _cell_length_b 6.893 _cell_length_c 4.151 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er3Al3CoGe2 _chemical_formula_sum 'Er3 Al3 Co1 Ge2' _cell_volume 170.826 _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 0.596 0.000 0.000 1.0 Er Er1 1 0.000 0.596 0.000 1.0 Er Er2 1 0.404 0.404 0.000 1.0 Al Al3 1 0.227 0.000 0.500 1.0 Al Al4 1 0.000 0.227 0.500 1.0 Al Al5 1 0.773 0.773 0.500 1.0 Co Co6 1 0.000 0.000 0.000 1.0 Ge Ge7 1 0.333 0.667 0.500 1.0 Ge Ge8 1 0.667 0.333 0.500 1.0 [/CIF]

Li6V3P8O29

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.812 _cell_length_b 9.826 _cell_length_c 14.010 _cell_angle_alpha 90.053 _cell_angle_beta 89.977 _cell_angle_gamma 119.792 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6V3P8O29 _chemical_formula_sum 'Li12 V6 P16 O58' _cell_volume 1172.256 _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 0.777 0.697 0.938 1.0 Li Li1 1 0.904 0.666 0.441 1.0 Li Li2 1 0.335 0.233 0.444 1.0 Li Li3 1 0.667 0.327 0.112 1.0 Li Li4 1 0.318 0.089 0.934 1.0 Li Li5 1 0.915 0.223 0.941 1.0 Li Li6 1 0.764 0.095 0.440 1.0 Li Li7 1 0.092 0.776 0.057 1.0 Li Li8 1 0.665 0.765 0.562 1.0 Li Li9 1 0.100 0.333 0.562 1.0 Li Li10 1 0.224 0.316 0.059 1.0 Li Li11 1 0.035 0.985 0.510 1.0 V V12 1 0.432 0.996 0.747 1.0 V V13 1 0.564 0.999 0.249 1.0 V V14 1 0.001 0.567 0.254 1.0 V V15 1 1.000 0.436 0.748 1.0 V V16 1 0.565 0.569 0.753 1.0 V V17 1 0.436 0.437 0.251 1.0 P P18 1 0.770 0.677 0.157 1.0 P P19 1 0.910 0.686 0.658 1.0 P P20 1 0.318 0.229 0.661 1.0 P P21 1 0.668 0.335 0.871 1.0 P P22 1 0.666 0.332 0.372 1.0 P P23 1 0.319 0.089 0.155 1.0 P P24 1 0.225 0.918 0.341 1.0 P P25 1 0.909 0.231 0.159 1.0 P P26 1 0.088 0.770 0.839 1.0 P P27 1 0.772 0.085 0.655 1.0 P P28 1 0.685 0.917 0.840 1.0 P P29 1 0.331 0.664 0.629 1.0 P P30 1 0.332 0.667 0.131 1.0 P P31 1 0.687 0.773 0.340 1.0 P P32 1 0.087 0.314 0.343 1.0 P P33 1 0.230 0.320 0.843 1.0 O O34 1 0.773 0.769 0.429 1.0 O O35 1 0.741 0.662 0.665 1.0 O O36 1 0.999 0.758 0.929 1.0 O O37 1 0.921 0.662 0.161 1.0 O O38 1 0.627 0.510 0.176 1.0 O O39 1 0.673 0.489 0.834 1.0 O O40 1 0.470 0.384 0.670 1.0 O O41 1 0.247 0.244 0.932 1.0 O O42 1 0.329 0.251 0.157 1.0 O O43 1 0.810 0.488 0.333 1.0 O O44 1 0.908 0.530 0.667 1.0 O O45 1 0.511 0.327 0.330 1.0 O O46 1 0.678 0.338 0.978 1.0 O O47 1 0.661 0.329 0.478 1.0 O O48 1 0.517 0.188 0.835 1.0 O O49 1 0.888 0.376 0.177 1.0 O O50 1 0.818 0.335 0.828 1.0 O O51 1 0.345 0.088 0.666 1.0 O O52 1 0.205 0.990 0.241 1.0 O O53 1 0.206 0.010 0.421 1.0 O O54 1 0.250 1.000 0.064 1.0 O O55 1 0.487 0.116 0.174 1.0 O O56 1 0.674 0.188 0.329 1.0 O O57 1 0.252 0.918 0.839 1.0 O O58 1 0.621 0.090 0.668 1.0 O O59 1 0.919 0.249 0.657 1.0 O O60 1 0.998 0.793 0.750 1.0 O O61 1 0.984 0.775 0.567 1.0 O O62 1 0.998 0.227 0.431 1.0 O O63 1 0.084 0.748 0.341 1.0 O O64 1 0.384 0.924 0.336 1.0 O O65 1 0.745 0.087 0.160 1.0 O O66 1 0.321 0.804 0.673 1.0 O O67 1 0.526 0.909 0.823 1.0 O O68 1 0.773 0.011 0.924 1.0 O O69 1 0.775 0.998 0.565 1.0 O O70 1 0.789 0.991 0.744 1.0 O O71 1 0.669 0.920 0.340 1.0 O O72 1 0.183 0.667 0.172 1.0 O O73 1 0.101 0.622 0.823 1.0 O O74 1 0.475 0.816 0.178 1.0 O O75 1 0.332 0.664 0.025 1.0 O O76 1 0.325 0.649 0.523 1.0 O O77 1 0.486 0.675 0.670 1.0 O O78 1 0.087 0.470 0.329 1.0 O O79 1 0.183 0.508 0.672 1.0 O O80 1 0.660 0.748 0.842 1.0 O O81 1 0.791 0.788 0.247 1.0 O O82 1 0.758 0.748 0.066 1.0 O O83 1 0.528 0.621 0.328 1.0 O O84 1 0.337 0.519 0.173 1.0 O O85 1 0.378 0.480 0.824 1.0 O O86 1 0.082 0.335 0.844 1.0 O O87 1 0.004 0.251 0.070 1.0 O O88 1 0.003 0.212 0.249 1.0 O O89 1 0.254 0.338 0.343 1.0 O O90 1 0.224 0.217 0.572 1.0 O O91 1 0.209 0.209 0.752 1.0 [/CIF]

SiH9C3N2Cl3

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.740 _cell_length_b 7.617 _cell_length_c 10.924 _cell_angle_alpha 74.668 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiH9C3N2Cl3 _chemical_formula_sum 'Si4 H36 C12 N8 Cl12' _cell_volume 942.084 _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 0.305 0.722 0.255 1.0 Si Si1 1 0.805 0.278 0.245 1.0 Si Si2 1 0.695 0.278 0.745 1.0 Si Si3 1 0.195 0.722 0.755 1.0 H H4 1 0.420 0.848 0.458 1.0 H H5 1 0.920 0.152 0.042 1.0 H H6 1 0.580 0.152 0.542 1.0 H H7 1 0.080 0.848 0.958 1.0 H H8 1 0.320 0.022 0.457 1.0 H H9 1 0.820 0.978 0.043 1.0 H H10 1 0.680 0.978 0.543 1.0 H H11 1 0.180 0.022 0.957 1.0 H H12 1 0.447 0.073 0.364 1.0 H H13 1 0.947 0.927 0.136 1.0 H H14 1 0.553 0.927 0.636 1.0 H H15 1 0.053 0.073 0.864 1.0 H H16 1 0.109 0.034 0.296 1.0 H H17 1 0.609 0.966 0.204 1.0 H H18 1 0.891 0.966 0.704 1.0 H H19 1 0.391 0.034 0.796 1.0 H H20 1 0.196 0.222 0.309 1.0 H H21 1 0.696 0.778 0.191 1.0 H H22 1 0.804 0.778 0.691 1.0 H H23 1 0.304 0.222 0.809 1.0 H H24 1 0.125 0.230 0.164 1.0 H H25 1 0.625 0.770 0.336 1.0 H H26 1 0.875 0.770 0.836 1.0 H H27 1 0.375 0.230 0.664 1.0 H H28 1 0.383 0.277 0.178 1.0 H H29 1 0.883 0.723 0.322 1.0 H H30 1 0.617 0.723 0.822 1.0 H H31 1 0.117 0.277 0.678 1.0 H H32 1 0.413 0.125 0.082 1.0 H H33 1 0.913 0.875 0.418 1.0 H H34 1 0.587 0.875 0.918 1.0 H H35 1 0.087 0.125 0.582 1.0 H H36 1 0.298 0.284 0.043 1.0 H H37 1 0.798 0.716 0.457 1.0 H H38 1 0.702 0.716 0.957 1.0 H H39 1 0.202 0.284 0.543 1.0 C C40 1 0.380 0.971 0.398 1.0 C C41 1 0.880 0.029 0.102 1.0 C C42 1 0.620 0.029 0.602 1.0 C C43 1 0.120 0.971 0.898 1.0 C C44 1 0.169 0.139 0.245 1.0 C C45 1 0.669 0.861 0.255 1.0 C C46 1 0.831 0.861 0.755 1.0 C C47 1 0.331 0.139 0.745 1.0 C C48 1 0.345 0.193 0.121 1.0 C C49 1 0.845 0.807 0.379 1.0 C C50 1 0.655 0.807 0.879 1.0 C C51 1 0.155 0.193 0.621 1.0 N N52 1 0.323 0.921 0.293 1.0 N N53 1 0.823 0.079 0.207 1.0 N N54 1 0.677 0.079 0.707 1.0 N N55 1 0.177 0.921 0.793 1.0 N N56 1 0.266 0.056 0.196 1.0 N N57 1 0.766 0.944 0.304 1.0 N N58 1 0.734 0.944 0.804 1.0 N N59 1 0.234 0.056 0.696 1.0 Cl Cl60 1 0.375 0.720 0.082 1.0 Cl Cl61 1 0.875 0.280 0.418 1.0 Cl Cl62 1 0.625 0.280 0.918 1.0 Cl Cl63 1 0.125 0.720 0.582 1.0 Cl Cl64 1 0.137 0.646 0.247 1.0 Cl Cl65 1 0.637 0.354 0.253 1.0 Cl Cl66 1 0.863 0.354 0.753 1.0 Cl Cl67 1 0.363 0.646 0.747 1.0 Cl Cl68 1 0.384 0.518 0.390 1.0 Cl Cl69 1 0.884 0.482 0.110 1.0 Cl Cl70 1 0.616 0.482 0.610 1.0 Cl Cl71 1 0.116 0.518 0.890 1.0 [/CIF]

BaGdInWO6

F-43m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.033 _cell_length_b 6.033 _cell_length_c 6.033 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGdInWO6 _chemical_formula_sum 'Ba1 Gd1 In1 W1 O6' _cell_volume 155.237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.250 0.250 0.250 1.0 Gd Gd1 1 0.000 0.000 0.000 1.0 In In2 1 0.750 0.750 0.750 1.0 W W3 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]

Ti2Cd

I4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.848 _cell_length_b 2.848 _cell_length_c 7.032 _cell_angle_alpha 101.682 _cell_angle_beta 101.682 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Cd _chemical_formula_sum 'Ti2 Cd1' _cell_volume 54.640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.677 0.677 0.355 1.0 Ti Ti1 1 0.323 0.323 0.645 1.0 Cd Cd2 1 0.000 0.000 0.000 1.0 [/CIF]

Pm

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.676 _cell_length_b 3.676 _cell_length_c 11.799 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pm _chemical_formula_sum Pm4 _cell_volume 138.094 _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 Pm Pm0 1 0.000 0.000 0.000 1.0 Pm Pm1 1 0.333 0.667 0.250 1.0 Pm Pm2 1 0.000 0.000 0.500 1.0 Pm Pm3 1 0.667 0.333 0.750 1.0 [/CIF]

Na3Cd4P6H10(ClO8)3

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.322 _cell_length_b 9.412 _cell_length_c 10.455 _cell_angle_alpha 63.996 _cell_angle_beta 77.495 _cell_angle_gamma 64.133 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Cd4P6H10(ClO8)3 _chemical_formula_sum 'Na3 Cd4 P6 H10 Cl3 O24' _cell_volume 741.498 _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 0.980 0.791 0.795 1.0 Na Na1 1 0.950 0.799 0.406 1.0 Na Na2 1 0.960 0.222 0.504 1.0 Cd Cd3 1 0.251 0.002 0.100 1.0 Cd Cd4 1 0.768 0.510 0.741 1.0 Cd Cd5 1 0.751 0.286 0.153 1.0 Cd Cd6 1 0.301 0.980 0.758 1.0 P P7 1 0.623 0.007 0.177 1.0 P P8 1 0.820 0.747 0.142 1.0 P P9 1 0.293 0.748 0.622 1.0 P P10 1 0.404 0.631 0.166 1.0 P P11 1 0.272 0.486 0.147 1.0 P P12 1 0.628 0.052 0.591 1.0 H H13 1 0.795 0.564 0.960 1.0 H H14 1 0.568 0.982 0.443 1.0 H H15 1 0.755 0.630 0.246 1.0 H H16 1 0.662 0.485 0.551 1.0 H H17 1 0.377 0.624 0.843 1.0 H H18 1 0.156 0.335 0.880 1.0 H H19 1 0.385 0.717 0.421 1.0 H H20 1 0.453 0.263 0.654 1.0 H H21 1 0.387 0.313 0.205 1.0 H H22 1 0.283 0.341 0.951 1.0 Cl Cl23 1 0.139 0.420 0.591 1.0 Cl Cl24 1 0.057 0.062 0.914 1.0 Cl Cl25 1 0.021 0.109 0.271 1.0 O O26 1 0.820 0.752 0.646 1.0 O O27 1 0.729 0.141 0.488 1.0 O O28 1 0.826 0.744 1.000 1.0 O O29 1 0.672 0.949 0.327 1.0 O O30 1 0.943 0.767 0.196 1.0 O O31 1 0.405 0.771 0.015 1.0 O O32 1 0.722 0.874 0.718 1.0 O O33 1 0.167 0.240 0.585 1.0 O O34 1 0.426 0.717 0.502 1.0 O O35 1 0.422 0.680 0.747 1.0 O O36 1 0.152 0.723 0.556 1.0 O O37 1 0.822 0.456 0.950 1.0 O O38 1 0.189 0.929 0.619 1.0 O O39 1 0.263 0.536 0.987 1.0 O O40 1 0.565 0.484 0.222 1.0 O O41 1 0.317 0.719 0.272 1.0 O O42 1 0.127 0.483 0.244 1.0 O O43 1 0.213 0.606 0.710 1.0 O O44 1 0.660 0.159 0.066 1.0 O O45 1 0.766 0.415 0.595 1.0 O O46 1 0.513 0.018 0.529 1.0 O O47 1 0.508 0.138 0.696 1.0 O O48 1 0.257 0.262 0.928 1.0 O O49 1 0.477 0.987 0.162 1.0 [/CIF]

Hg3(SeO3)4

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.042 _cell_length_b 7.710 _cell_length_c 9.694 _cell_angle_alpha 67.569 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3(SeO3)4 _chemical_formula_sum 'Hg6 Se8 O24' _cell_volume 693.763 _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 Hg Hg0 1 0.629 0.544 0.838 1.0 Hg Hg1 1 0.129 0.956 0.162 1.0 Hg Hg2 1 0.371 0.456 0.162 1.0 Hg Hg3 1 0.871 0.044 0.838 1.0 Hg Hg4 1 0.000 0.500 0.000 1.0 Hg Hg5 1 0.500 0.000 0.000 1.0 Se Se6 1 0.883 0.735 0.619 1.0 Se Se7 1 0.383 0.765 0.381 1.0 Se Se8 1 0.117 0.265 0.381 1.0 Se Se9 1 0.617 0.235 0.619 1.0 Se Se10 1 0.653 0.242 0.194 1.0 Se Se11 1 0.153 0.258 0.806 1.0 Se Se12 1 0.347 0.758 0.806 1.0 Se Se13 1 0.847 0.742 0.194 1.0 O O14 1 0.745 0.619 0.599 1.0 O O15 1 0.245 0.881 0.401 1.0 O O16 1 0.255 0.381 0.401 1.0 O O17 1 0.755 0.119 0.599 1.0 O O18 1 0.859 0.738 0.797 1.0 O O19 1 0.359 0.762 0.203 1.0 O O20 1 0.141 0.262 0.203 1.0 O O21 1 0.641 0.238 0.797 1.0 O O22 1 0.023 0.616 0.630 1.0 O O23 1 0.523 0.884 0.370 1.0 O O24 1 0.977 0.384 0.370 1.0 O O25 1 0.477 0.116 0.630 1.0 O O26 1 0.570 0.374 0.274 1.0 O O27 1 0.070 0.126 0.726 1.0 O O28 1 0.430 0.626 0.726 1.0 O O29 1 0.930 0.874 0.274 1.0 O O30 1 0.744 0.408 0.050 1.0 O O31 1 0.244 0.092 0.950 1.0 O O32 1 0.256 0.592 0.950 1.0 O O33 1 0.756 0.908 0.050 1.0 O O34 1 0.516 0.220 0.087 1.0 O O35 1 0.016 0.280 0.913 1.0 O O36 1 0.484 0.780 0.913 1.0 O O37 1 0.984 0.720 0.087 1.0 [/CIF]

LiNd9Mo16O35

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.156 _cell_length_b 10.156 _cell_length_c 9.903 _cell_angle_alpha 79.144 _cell_angle_beta 79.144 _cell_angle_gamma 50.938 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNd9Mo16O35 _chemical_formula_sum 'Li1 Nd9 Mo16 O35' _cell_volume 775.689 _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 Nd Nd1 1 0.618 0.073 0.202 1.0 Nd Nd2 1 0.927 0.382 0.798 1.0 Nd Nd3 1 0.382 0.927 0.798 1.0 Nd Nd4 1 0.073 0.618 0.202 1.0 Nd Nd5 1 0.298 0.298 0.534 1.0 Nd Nd6 1 0.702 0.702 0.466 1.0 Nd Nd7 1 0.692 0.692 0.067 1.0 Nd Nd8 1 0.308 0.308 0.933 1.0 Nd Nd9 1 0.500 0.500 0.000 1.0 Mo Mo10 1 0.738 0.062 0.829 1.0 Mo Mo11 1 0.938 0.262 0.171 1.0 Mo Mo12 1 0.262 0.938 0.171 1.0 Mo Mo13 1 0.062 0.738 0.829 1.0 Mo Mo14 1 0.789 0.789 0.745 1.0 Mo Mo15 1 0.211 0.211 0.255 1.0 Mo Mo16 1 0.730 0.046 0.551 1.0 Mo Mo17 1 0.954 0.270 0.449 1.0 Mo Mo18 1 0.270 0.954 0.449 1.0 Mo Mo19 1 0.046 0.730 0.551 1.0 Mo Mo20 1 0.990 0.990 0.356 1.0 Mo Mo21 1 0.010 0.010 0.644 1.0 Mo Mo22 1 0.317 0.686 0.356 1.0 Mo Mo23 1 0.314 0.683 0.644 1.0 Mo Mo24 1 0.683 0.314 0.644 1.0 Mo Mo25 1 0.686 0.317 0.356 1.0 O O26 1 0.500 0.500 0.500 1.0 O O27 1 0.560 0.206 0.405 1.0 O O28 1 0.794 0.440 0.595 1.0 O O29 1 0.440 0.794 0.595 1.0 O O30 1 0.206 0.560 0.405 1.0 O O31 1 0.898 0.898 0.987 1.0 O O32 1 0.102 0.102 0.013 1.0 O O33 1 0.494 0.494 0.233 1.0 O O34 1 0.506 0.506 0.767 1.0 O O35 1 0.542 0.222 0.693 1.0 O O36 1 0.778 0.458 0.307 1.0 O O37 1 0.458 0.778 0.307 1.0 O O38 1 0.222 0.542 0.693 1.0 O O39 1 0.607 0.934 0.607 1.0 O O40 1 0.066 0.393 0.393 1.0 O O41 1 0.393 0.066 0.393 1.0 O O42 1 0.934 0.607 0.607 1.0 O O43 1 0.777 0.425 0.020 1.0 O O44 1 0.575 0.223 0.980 1.0 O O45 1 0.223 0.575 0.980 1.0 O O46 1 0.425 0.777 0.020 1.0 O O47 1 0.675 0.675 0.811 1.0 O O48 1 0.325 0.325 0.189 1.0 O O49 1 0.616 0.948 0.888 1.0 O O50 1 0.052 0.384 0.112 1.0 O O51 1 0.384 0.052 0.112 1.0 O O52 1 0.948 0.616 0.888 1.0 O O53 1 0.769 0.769 0.232 1.0 O O54 1 0.231 0.231 0.768 1.0 O O55 1 0.873 0.873 0.398 1.0 O O56 1 0.127 0.127 0.602 1.0 O O57 1 0.856 0.183 0.798 1.0 O O58 1 0.817 0.144 0.202 1.0 O O59 1 0.144 0.817 0.202 1.0 O O60 1 0.183 0.856 0.798 1.0 [/CIF]

Zn(I3N2)2

P3_121

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.574 _cell_length_b 8.574 _cell_length_c 16.155 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(I3N2)2 _chemical_formula_sum 'Zn3 I18 N12' _cell_volume 1028.592 _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 Zn Zn0 1 0.723 0.000 0.500 1.0 Zn Zn1 1 0.000 0.723 0.833 1.0 Zn Zn2 1 0.277 0.277 0.167 1.0 I I3 1 0.411 0.883 0.343 1.0 I I4 1 0.117 0.528 0.677 1.0 I I5 1 0.472 0.589 0.010 1.0 I I6 1 0.589 0.472 0.323 1.0 I I7 1 0.528 0.117 0.657 1.0 I I8 1 0.883 0.411 0.990 1.0 I I9 1 0.110 0.766 0.453 1.0 I I10 1 0.234 0.343 0.787 1.0 I I11 1 0.657 0.890 0.120 1.0 I I12 1 0.890 0.657 0.213 1.0 I I13 1 0.343 0.234 0.547 1.0 I I14 1 0.766 0.110 0.880 1.0 I I15 1 0.139 0.320 0.427 1.0 I I16 1 0.680 0.820 0.761 1.0 I I17 1 0.180 0.861 0.094 1.0 I I18 1 0.861 0.180 0.239 1.0 I I19 1 0.820 0.680 0.573 1.0 I I20 1 0.320 0.139 0.906 1.0 N N21 1 0.819 0.935 0.398 1.0 N N22 1 0.065 0.883 0.732 1.0 N N23 1 0.117 0.181 0.065 1.0 N N24 1 0.181 0.117 0.268 1.0 N N25 1 0.883 0.065 0.602 1.0 N N26 1 0.935 0.819 0.935 1.0 N N27 1 0.704 0.215 0.459 1.0 N N28 1 0.785 0.489 0.792 1.0 N N29 1 0.511 0.296 0.126 1.0 N N30 1 0.296 0.511 0.208 1.0 N N31 1 0.489 0.785 0.541 1.0 N N32 1 0.215 0.704 0.874 1.0 [/CIF]

Li2Ni3BiO8

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.917 _cell_length_b 5.919 _cell_length_c 6.152 _cell_angle_alpha 118.700 _cell_angle_beta 90.035 _cell_angle_gamma 119.973 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Ni3BiO8 _chemical_formula_sum 'Li2 Ni3 Bi1 O8' _cell_volume 155.289 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.500 1.000 0.500 1.0 Li Li1 1 0.125 0.249 0.373 1.0 Li Li2 1 0.875 0.751 0.626 1.0 Ni Ni3 1 0.500 0.500 1.000 1.0 Ni Ni4 1 1.000 0.500 0.000 1.0 Ni Ni5 1 0.500 0.000 0.000 1.0 O O6 1 0.728 0.455 0.182 1.0 O O7 1 0.272 0.545 0.818 1.0 O O8 1 0.725 0.003 0.229 1.0 O O9 1 0.226 0.950 0.228 1.0 O O10 1 0.280 0.504 0.229 1.0 O O11 1 0.720 0.495 0.771 1.0 O O12 1 0.775 0.050 0.772 1.0 O O13 1 0.275 0.996 0.771 1.0 [/CIF]

Re3Os

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.531 _cell_length_b 5.531 _cell_length_c 4.413 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.012 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Os _chemical_formula_sum 'Re6 Os2' _cell_volume 116.911 _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 Re Re0 1 0.835 0.165 0.750 1.0 Re Re1 1 0.331 0.165 0.750 1.0 Re Re2 1 0.835 0.669 0.750 1.0 Re Re3 1 0.165 0.835 0.250 1.0 Re Re4 1 0.669 0.835 0.250 1.0 Re Re5 1 0.165 0.331 0.250 1.0 Os Os6 1 0.667 0.333 0.250 1.0 Os Os7 1 0.333 0.667 0.750 1.0 [/CIF]

Cs2LiIr(CN)6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.679 _cell_length_b 7.679 _cell_length_c 7.679 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2LiIr(CN)6 _chemical_formula_sum 'Cs2 Li1 Ir1 C6 N6' _cell_volume 320.177 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Ir Ir3 1 0.000 0.000 0.000 1.0 C C4 1 0.814 0.186 0.186 1.0 C C5 1 0.814 0.186 0.814 1.0 C C6 1 0.814 0.814 0.186 1.0 C C7 1 0.186 0.814 0.814 1.0 C C8 1 0.186 0.186 0.814 1.0 C C9 1 0.186 0.814 0.186 1.0 N N10 1 0.294 0.706 0.706 1.0 N N11 1 0.294 0.294 0.706 1.0 N N12 1 0.706 0.706 0.294 1.0 N N13 1 0.706 0.294 0.706 1.0 N N14 1 0.706 0.294 0.294 1.0 N N15 1 0.294 0.706 0.294 1.0 [/CIF]

EuCdAu5

C2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.797 _cell_length_b 5.797 _cell_length_c 5.812 _cell_angle_alpha 102.963 _cell_angle_beta 102.963 _cell_angle_gamma 123.704 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuCdAu5 _chemical_formula_sum 'Eu1 Cd1 Au5' _cell_volume 142.936 _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 Eu Eu0 1 0.000 1.000 0.000 1.0 Cd Cd1 1 0.750 0.250 0.500 1.0 Au Au2 1 0.695 0.305 0.000 1.0 Au Au3 1 0.305 0.695 0.000 1.0 Au Au4 1 0.305 0.305 0.610 1.0 Au Au5 1 0.695 0.695 0.390 1.0 Au Au6 1 0.250 0.750 0.500 1.0 [/CIF]

Tm2Mn17C3

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.467 _cell_length_b 8.467 _cell_length_c 8.246 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2Mn17C3 _chemical_formula_sum 'Tm4 Mn34 C6' _cell_volume 511.928 _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 0.333 0.667 0.250 1.0 Tm Tm1 1 0.667 0.333 0.750 1.0 Tm Tm2 1 0.000 0.000 0.250 1.0 Tm Tm3 1 0.000 0.000 0.750 1.0 Mn Mn4 1 0.389 0.059 0.250 1.0 Mn Mn5 1 0.611 0.941 0.750 1.0 Mn Mn6 1 0.941 0.329 0.250 1.0 Mn Mn7 1 0.059 0.389 0.750 1.0 Mn Mn8 1 0.059 0.671 0.750 1.0 Mn Mn9 1 0.941 0.611 0.250 1.0 Mn Mn10 1 0.671 0.611 0.250 1.0 Mn Mn11 1 0.329 0.941 0.750 1.0 Mn Mn12 1 0.329 0.389 0.750 1.0 Mn Mn13 1 0.671 0.059 0.250 1.0 Mn Mn14 1 0.611 0.671 0.750 1.0 Mn Mn15 1 0.389 0.329 0.250 1.0 Mn Mn16 1 0.333 0.667 0.606 1.0 Mn Mn17 1 0.667 0.333 0.394 1.0 Mn Mn18 1 0.667 0.333 0.106 1.0 Mn Mn19 1 0.333 0.667 0.894 1.0 Mn Mn20 1 0.170 0.341 0.025 1.0 Mn Mn21 1 0.830 0.659 0.975 1.0 Mn Mn22 1 0.659 0.830 0.025 1.0 Mn Mn23 1 0.830 0.659 0.525 1.0 Mn Mn24 1 0.341 0.170 0.975 1.0 Mn Mn25 1 0.170 0.341 0.475 1.0 Mn Mn26 1 0.170 0.830 0.025 1.0 Mn Mn27 1 0.341 0.170 0.525 1.0 Mn Mn28 1 0.830 0.170 0.975 1.0 Mn Mn29 1 0.659 0.830 0.475 1.0 Mn Mn30 1 0.830 0.170 0.525 1.0 Mn Mn31 1 0.170 0.830 0.475 1.0 Mn Mn32 1 0.500 0.000 0.000 1.0 Mn Mn33 1 0.000 0.500 0.000 1.0 Mn Mn34 1 0.500 0.000 0.500 1.0 Mn Mn35 1 0.500 0.500 0.000 1.0 Mn Mn36 1 0.000 0.500 0.500 1.0 Mn Mn37 1 0.500 0.500 0.500 1.0 C C38 1 0.165 0.329 0.250 1.0 C C39 1 0.835 0.671 0.750 1.0 C C40 1 0.671 0.835 0.250 1.0 C C41 1 0.329 0.165 0.750 1.0 C C42 1 0.165 0.835 0.250 1.0 C C43 1 0.835 0.165 0.750 1.0 [/CIF]

Ba2CaUO6

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.191 _cell_length_b 6.228 _cell_length_c 10.720 _cell_angle_alpha 54.653 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CaUO6 _chemical_formula_sum 'Ba4 Ca2 U2 O12' _cell_volume 337.154 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.015 0.245 0.750 1.0 Ba Ba1 1 0.515 0.755 0.750 1.0 Ba Ba2 1 0.985 0.755 0.250 1.0 Ba Ba3 1 0.485 0.245 0.250 1.0 Ca Ca4 1 0.000 0.500 0.000 1.0 Ca Ca5 1 0.500 0.500 0.500 1.0 U U6 1 0.000 0.000 0.500 1.0 U U7 1 0.500 0.000 0.000 1.0 O O8 1 0.784 0.219 0.536 1.0 O O9 1 0.512 0.696 0.235 1.0 O O10 1 0.257 0.175 0.539 1.0 O O11 1 0.216 0.781 0.464 1.0 O O12 1 0.988 0.696 0.735 1.0 O O13 1 0.757 0.825 0.961 1.0 O O14 1 0.716 0.219 0.036 1.0 O O15 1 0.284 0.781 0.964 1.0 O O16 1 0.012 0.304 0.265 1.0 O O17 1 0.488 0.304 0.765 1.0 O O18 1 0.243 0.175 0.039 1.0 O O19 1 0.743 0.825 0.461 1.0 [/CIF]

TbDyRh2

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.825 _cell_length_b 4.825 _cell_length_c 4.825 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbDyRh2 _chemical_formula_sum 'Tb1 Dy1 Rh2' _cell_volume 79.452 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.000 0.000 0.000 1.0 Dy Dy1 1 0.500 0.500 0.500 1.0 Rh Rh2 1 0.250 0.250 0.250 1.0 Rh Rh3 1 0.750 0.750 0.750 1.0 [/CIF]

Li5Mn6(BO3)6

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.585 _cell_length_b 14.585 _cell_length_c 8.334 _cell_angle_alpha 89.846 _cell_angle_beta 89.846 _cell_angle_gamma 25.227 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Mn6(BO3)6 _chemical_formula_sum 'Li10 Mn12 B12 O36' _cell_volume 755.619 _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 0.745 0.745 0.711 1.0 Li Li1 1 0.929 0.929 0.664 1.0 Li Li2 1 0.430 0.430 0.657 1.0 Li Li3 1 0.075 0.075 0.631 1.0 Li Li4 1 0.575 0.575 0.634 1.0 Li Li5 1 0.495 0.495 0.212 1.0 Li Li6 1 0.180 0.180 0.162 1.0 Li Li7 1 0.679 0.679 0.159 1.0 Li Li8 1 0.325 0.325 0.134 1.0 Li Li9 1 0.826 0.826 0.131 1.0 Mn Mn10 1 0.251 0.755 0.874 1.0 Mn Mn11 1 0.755 0.251 0.874 1.0 Mn Mn12 1 0.407 0.912 0.819 1.0 Mn Mn13 1 0.912 0.407 0.819 1.0 Mn Mn14 1 0.582 0.091 0.806 1.0 Mn Mn15 1 0.091 0.582 0.806 1.0 Mn Mn16 1 0.005 0.501 0.374 1.0 Mn Mn17 1 0.501 0.005 0.374 1.0 Mn Mn18 1 0.157 0.662 0.320 1.0 Mn Mn19 1 0.662 0.157 0.320 1.0 Mn Mn20 1 0.333 0.839 0.305 1.0 Mn Mn21 1 0.839 0.333 0.305 1.0 B B22 1 0.584 0.584 0.998 1.0 B B23 1 0.086 0.086 0.995 1.0 B B24 1 0.416 0.416 0.998 1.0 B B25 1 0.915 0.915 0.992 1.0 B B26 1 0.745 0.255 0.508 1.0 B B27 1 0.255 0.745 0.508 1.0 B B28 1 0.666 0.666 0.497 1.0 B B29 1 0.833 0.833 0.497 1.0 B B30 1 0.336 0.336 0.497 1.0 B B31 1 0.165 0.165 0.492 1.0 B B32 1 0.506 0.995 0.008 1.0 B B33 1 0.995 0.506 0.008 1.0 O O34 1 0.465 0.465 0.989 1.0 O O35 1 0.632 0.632 0.981 1.0 O O36 1 0.134 0.134 0.976 1.0 O O37 1 0.963 0.963 0.962 1.0 O O38 1 0.554 0.554 0.863 1.0 O O39 1 0.056 0.056 0.861 1.0 O O40 1 0.884 0.884 0.861 1.0 O O41 1 0.960 0.500 0.858 1.0 O O42 1 0.500 0.960 0.858 1.0 O O43 1 0.389 0.389 0.860 1.0 O O44 1 0.645 0.645 0.649 1.0 O O45 1 0.316 0.316 0.649 1.0 O O46 1 0.812 0.812 0.648 1.0 O O47 1 0.147 0.147 0.646 1.0 O O48 1 0.722 0.222 0.646 1.0 O O49 1 0.222 0.722 0.646 1.0 O O50 1 0.798 0.300 0.522 1.0 O O51 1 0.300 0.798 0.522 1.0 O O52 1 0.715 0.715 0.486 1.0 O O53 1 0.882 0.882 0.480 1.0 O O54 1 0.384 0.384 0.476 1.0 O O55 1 0.213 0.213 0.465 1.0 O O56 1 0.306 0.306 0.363 1.0 O O57 1 0.805 0.805 0.361 1.0 O O58 1 0.638 0.638 0.361 1.0 O O59 1 0.136 0.136 0.360 1.0 O O60 1 0.712 0.248 0.358 1.0 O O61 1 0.248 0.712 0.358 1.0 O O62 1 0.563 0.563 0.150 1.0 O O63 1 0.066 0.066 0.146 1.0 O O64 1 0.395 0.395 0.148 1.0 O O65 1 0.897 0.897 0.147 1.0 O O66 1 0.473 0.972 0.146 1.0 O O67 1 0.972 0.473 0.146 1.0 O O68 1 0.050 0.548 0.022 1.0 O O69 1 0.548 0.050 0.022 1.0 [/CIF]

Hg2Te4Kr3(O2F13)2

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 18.084 _cell_length_b 9.207 _cell_length_c 10.226 _cell_angle_alpha 58.446 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2Te4Kr3(O2F13)2 _chemical_formula_sum 'Hg4 Te8 Kr6 O8 F52' _cell_volume 1450.931 _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 Hg Hg0 1 0.609 0.437 0.523 1.0 Hg Hg1 1 0.891 0.437 0.023 1.0 Hg Hg2 1 0.391 0.563 0.477 1.0 Hg Hg3 1 0.109 0.563 0.977 1.0 Te Te4 1 0.550 0.667 0.136 1.0 Te Te5 1 0.950 0.667 0.636 1.0 Te Te6 1 0.450 0.333 0.864 1.0 Te Te7 1 0.050 0.333 0.364 1.0 Te Te8 1 0.753 0.161 0.765 1.0 Te Te9 1 0.747 0.161 0.265 1.0 Te Te10 1 0.247 0.839 0.235 1.0 Te Te11 1 0.253 0.839 0.735 1.0 Kr Kr12 1 0.500 0.000 0.500 1.0 Kr Kr13 1 0.000 0.000 0.000 1.0 Kr Kr14 1 0.687 0.656 0.763 1.0 Kr Kr15 1 0.813 0.656 0.263 1.0 Kr Kr16 1 0.313 0.344 0.237 1.0 Kr Kr17 1 0.187 0.344 0.737 1.0 O O18 1 0.532 0.561 0.349 1.0 O O19 1 0.968 0.561 0.849 1.0 O O20 1 0.468 0.439 0.651 1.0 O O21 1 0.032 0.439 0.151 1.0 O O22 1 0.679 0.326 0.711 1.0 O O23 1 0.821 0.326 0.211 1.0 O O24 1 0.321 0.674 0.289 1.0 O O25 1 0.179 0.674 0.789 1.0 F F26 1 0.557 0.883 0.111 1.0 F F27 1 0.943 0.883 0.611 1.0 F F28 1 0.443 0.117 0.889 1.0 F F29 1 0.057 0.117 0.389 1.0 F F30 1 0.545 0.461 0.139 1.0 F F31 1 0.955 0.461 0.639 1.0 F F32 1 0.455 0.539 0.861 1.0 F F33 1 0.045 0.539 0.361 1.0 F F34 1 0.565 0.774 0.923 1.0 F F35 1 0.935 0.774 0.423 1.0 F F36 1 0.435 0.226 0.077 1.0 F F37 1 0.065 0.226 0.577 1.0 F F38 1 0.654 0.640 0.158 1.0 F F39 1 0.846 0.640 0.658 1.0 F F40 1 0.346 0.360 0.842 1.0 F F41 1 0.154 0.360 0.342 1.0 F F42 1 0.448 0.699 0.095 1.0 F F43 1 0.052 0.699 0.595 1.0 F F44 1 0.552 0.301 0.905 1.0 F F45 1 0.948 0.301 0.405 1.0 F F46 1 0.829 0.001 0.826 1.0 F F47 1 0.671 0.001 0.326 1.0 F F48 1 0.171 0.999 0.174 1.0 F F49 1 0.329 0.999 0.674 1.0 F F50 1 0.811 0.266 0.847 1.0 F F51 1 0.689 0.266 0.347 1.0 F F52 1 0.189 0.734 0.153 1.0 F F53 1 0.311 0.734 0.653 1.0 F F54 1 0.713 0.018 0.961 1.0 F F55 1 0.787 0.018 0.461 1.0 F F56 1 0.287 0.982 0.039 1.0 F F57 1 0.213 0.982 0.539 1.0 F F58 1 0.804 0.285 0.577 1.0 F F59 1 0.696 0.285 0.077 1.0 F F60 1 0.196 0.715 0.423 1.0 F F61 1 0.304 0.715 0.923 1.0 F F62 1 0.701 0.038 0.695 1.0 F F63 1 0.799 0.038 0.195 1.0 F F64 1 0.299 0.962 0.305 1.0 F F65 1 0.201 0.962 0.805 1.0 F F66 1 0.535 0.145 0.572 1.0 F F67 1 0.965 0.145 0.072 1.0 F F68 1 0.465 0.855 0.428 1.0 F F69 1 0.035 0.855 0.928 1.0 F F70 1 0.763 0.646 0.900 1.0 F F71 1 0.737 0.646 0.400 1.0 F F72 1 0.237 0.354 0.100 1.0 F F73 1 0.263 0.354 0.600 1.0 F F74 1 0.610 0.668 0.626 1.0 F F75 1 0.890 0.668 0.126 1.0 F F76 1 0.390 0.332 0.374 1.0 F F77 1 0.110 0.332 0.874 1.0 [/CIF]

Sr2ScFeAsO3

P4/nmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.127 _cell_length_b 4.127 _cell_length_c 16.335 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2ScFeAsO3 _chemical_formula_sum 'Sr4 Sc2 Fe2 As2 O6' _cell_volume 278.248 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.250 0.250 0.802 1.0 Sr Sr1 1 0.750 0.750 0.198 1.0 Sr Sr2 1 0.250 0.250 0.583 1.0 Sr Sr3 1 0.750 0.750 0.417 1.0 Sc Sc4 1 0.750 0.750 0.688 1.0 Sc Sc5 1 0.250 0.250 0.312 1.0 Fe Fe6 1 0.250 0.750 0.000 1.0 Fe Fe7 1 0.750 0.250 0.000 1.0 As As8 1 0.750 0.750 0.901 1.0 As As9 1 0.250 0.250 0.099 1.0 O O10 1 0.250 0.750 0.707 1.0 O O11 1 0.750 0.250 0.707 1.0 O O12 1 0.750 0.250 0.293 1.0 O O13 1 0.250 0.750 0.293 1.0 O O14 1 0.750 0.750 0.565 1.0 O O15 1 0.250 0.250 0.435 1.0 [/CIF]

Yb4NiB13

P4/mnc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.367 _cell_length_b 7.367 _cell_length_c 6.753 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb4NiB13 _chemical_formula_sum 'Yb8 Ni2 B26' _cell_volume 366.530 _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 Yb Yb0 1 0.680 0.189 0.500 1.0 Yb Yb1 1 0.320 0.811 0.500 1.0 Yb Yb2 1 0.180 0.311 0.000 1.0 Yb Yb3 1 0.820 0.689 0.000 1.0 Yb Yb4 1 0.811 0.680 0.500 1.0 Yb Yb5 1 0.189 0.320 0.500 1.0 Yb Yb6 1 0.689 0.180 0.000 1.0 Yb Yb7 1 0.311 0.820 0.000 1.0 Ni Ni8 1 0.500 0.500 0.500 1.0 Ni Ni9 1 0.000 0.000 0.000 1.0 B B10 1 0.500 0.500 0.000 1.0 B B11 1 0.000 0.000 0.500 1.0 B B12 1 0.908 0.408 0.250 1.0 B B13 1 0.092 0.592 0.250 1.0 B B14 1 0.408 0.092 0.750 1.0 B B15 1 0.592 0.908 0.750 1.0 B B16 1 0.592 0.908 0.250 1.0 B B17 1 0.408 0.092 0.250 1.0 B B18 1 0.908 0.408 0.750 1.0 B B19 1 0.092 0.592 0.750 1.0 B B20 1 0.538 0.668 0.235 1.0 B B21 1 0.462 0.332 0.235 1.0 B B22 1 0.038 0.832 0.735 1.0 B B23 1 0.962 0.168 0.735 1.0 B B24 1 0.332 0.538 0.235 1.0 B B25 1 0.668 0.462 0.235 1.0 B B26 1 0.168 0.038 0.735 1.0 B B27 1 0.832 0.962 0.735 1.0 B B28 1 0.462 0.332 0.765 1.0 B B29 1 0.538 0.668 0.765 1.0 B B30 1 0.962 0.168 0.265 1.0 B B31 1 0.038 0.832 0.265 1.0 B B32 1 0.668 0.462 0.765 1.0 B B33 1 0.332 0.538 0.765 1.0 B B34 1 0.832 0.962 0.265 1.0 B B35 1 0.168 0.038 0.265 1.0 [/CIF]

Ti2NiSe4

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.592 _cell_length_b 6.171 _cell_length_c 6.915 _cell_angle_alpha 116.257 _cell_angle_beta 105.054 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NiSe4 _chemical_formula_sum 'Ti2 Ni1 Se4' _cell_volume 131.580 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.748 0.739 0.495 1.0 Ti Ti1 1 0.252 0.261 0.505 1.0 Ni Ni2 1 0.000 0.000 0.000 1.0 Se Se3 1 0.620 0.954 0.241 1.0 Se Se4 1 0.380 0.046 0.759 1.0 Se Se5 1 0.883 0.548 0.765 1.0 Se Se6 1 0.117 0.452 0.235 1.0 [/CIF]

Li3MnCoO5

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.155 _cell_length_b 12.155 _cell_length_c 5.163 _cell_angle_alpha 86.879 _cell_angle_beta 86.879 _cell_angle_gamma 13.654 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3MnCoO5 _chemical_formula_sum 'Li6 Mn2 Co2 O10' _cell_volume 179.805 _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 0.494 0.494 0.497 1.0 Li Li1 1 0.097 0.097 0.307 1.0 Li Li2 1 0.704 0.704 0.102 1.0 Li Li3 1 0.306 0.306 0.887 1.0 Li Li4 1 0.896 0.896 0.701 1.0 Li Li5 1 0.401 0.401 0.205 1.0 Mn Mn6 1 0.998 0.998 0.019 1.0 Mn Mn7 1 0.200 0.200 0.592 1.0 Co Co8 1 0.599 0.599 0.805 1.0 Co Co9 1 0.809 0.809 0.367 1.0 O O10 1 0.458 0.458 0.866 1.0 O O11 1 0.053 0.053 0.690 1.0 O O12 1 0.654 0.654 0.456 1.0 O O13 1 0.247 0.247 0.288 1.0 O O14 1 0.846 0.846 0.059 1.0 O O15 1 0.546 0.546 0.145 1.0 O O16 1 0.148 0.148 0.913 1.0 O O17 1 0.742 0.742 0.735 1.0 O O18 1 0.347 0.347 0.545 1.0 O O19 1 0.955 0.955 0.320 1.0 [/CIF]

V4OF11

C2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.033 _cell_length_b 5.318 _cell_length_c 16.973 _cell_angle_alpha 91.574 _cell_angle_beta 98.526 _cell_angle_gamma 61.757 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4OF11 _chemical_formula_sum 'V8 O2 F22' _cell_volume 395.335 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.730 0.630 0.121 1.0 V V1 1 0.756 0.126 0.625 1.0 V V2 1 0.489 0.245 0.254 1.0 V V3 1 0.508 0.749 0.750 1.0 V V4 1 0.261 0.893 0.374 1.0 V V5 1 0.260 0.371 0.876 1.0 V V6 1 0.029 0.982 0.001 1.0 V V7 1 0.005 0.504 0.499 1.0 O O8 1 0.401 0.793 0.039 1.0 O O9 1 0.404 0.082 0.336 1.0 F F10 1 0.914 0.844 0.090 1.0 F F11 1 0.974 0.321 0.061 1.0 F F12 1 0.999 0.815 0.563 1.0 F F13 1 0.512 0.938 0.187 1.0 F F14 1 0.919 0.030 0.285 1.0 F F15 1 0.941 0.344 0.593 1.0 F F16 1 0.942 0.531 0.781 1.0 F F17 1 0.568 0.409 0.161 1.0 F F18 1 0.569 0.913 0.656 1.0 F F19 1 0.566 0.722 0.468 1.0 F F20 1 0.484 0.554 0.314 1.0 F F21 1 0.517 0.437 0.688 1.0 F F22 1 0.437 0.286 0.530 1.0 F F23 1 0.443 0.589 0.845 1.0 F F24 1 0.581 0.204 0.967 1.0 F F25 1 0.068 0.671 0.408 1.0 F F26 1 0.067 0.466 0.214 1.0 F F27 1 0.076 0.962 0.719 1.0 F F28 1 0.501 0.060 0.812 1.0 F F29 1 0.005 0.686 0.936 1.0 F F30 1 0.005 0.189 0.439 1.0 F F31 1 0.069 0.153 0.907 1.0 [/CIF]

EuZrSe3

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.972 _cell_length_b 8.914 _cell_length_c 14.467 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuZrSe3 _chemical_formula_sum 'Eu4 Zr4 Se12' _cell_volume 512.214 _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 0.250 0.437 0.322 1.0 Eu Eu1 1 0.250 0.937 0.178 1.0 Eu Eu2 1 0.750 0.563 0.678 1.0 Eu Eu3 1 0.750 0.063 0.822 1.0 Zr Zr4 1 0.250 0.170 0.557 1.0 Zr Zr5 1 0.250 0.670 0.943 1.0 Zr Zr6 1 0.750 0.830 0.443 1.0 Zr Zr7 1 0.750 0.330 0.057 1.0 Se Se8 1 0.250 0.021 0.390 1.0 Se Se9 1 0.250 0.521 0.110 1.0 Se Se10 1 0.750 0.979 0.610 1.0 Se Se11 1 0.750 0.479 0.890 1.0 Se Se12 1 0.250 0.157 0.985 1.0 Se Se13 1 0.250 0.657 0.515 1.0 Se Se14 1 0.750 0.843 0.015 1.0 Se Se15 1 0.750 0.343 0.485 1.0 Se Se16 1 0.250 0.294 0.721 1.0 Se Se17 1 0.250 0.794 0.779 1.0 Se Se18 1 0.750 0.706 0.279 1.0 Se Se19 1 0.750 0.206 0.221 1.0 [/CIF]

LiPWO4

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.690 _cell_length_b 6.124 _cell_length_c 11.217 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPWO4 _chemical_formula_sum 'Li4 P4 W4 O16' _cell_volume 322.145 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Li Li2 1 0.000 0.500 0.000 1.0 Li Li3 1 0.500 0.500 0.500 1.0 P P4 1 0.577 0.750 0.083 1.0 P P5 1 0.923 0.750 0.583 1.0 P P6 1 0.423 0.250 0.917 1.0 P P7 1 0.077 0.250 0.417 1.0 W W8 1 0.008 0.750 0.271 1.0 W W9 1 0.492 0.750 0.771 1.0 W W10 1 0.992 0.250 0.729 1.0 W W11 1 0.508 0.250 0.229 1.0 O O12 1 0.751 0.250 0.912 1.0 O O13 1 0.219 0.453 0.352 1.0 O O14 1 0.719 0.547 0.148 1.0 O O15 1 0.781 0.953 0.648 1.0 O O16 1 0.281 0.047 0.852 1.0 O O17 1 0.781 0.547 0.648 1.0 O O18 1 0.281 0.453 0.852 1.0 O O19 1 0.219 0.047 0.352 1.0 O O20 1 0.249 0.750 0.088 1.0 O O21 1 0.749 0.250 0.412 1.0 O O22 1 0.719 0.953 0.148 1.0 O O23 1 0.251 0.750 0.588 1.0 O O24 1 0.701 0.750 0.955 1.0 O O25 1 0.299 0.250 0.045 1.0 O O26 1 0.201 0.250 0.545 1.0 O O27 1 0.799 0.750 0.455 1.0 [/CIF]

Ca2ScNbO6

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.727 _cell_length_b 5.536 _cell_length_c 9.685 _cell_angle_alpha 55.113 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2ScNbO6 _chemical_formula_sum 'Ca4 Sc2 Nb2 O12' _cell_volume 251.878 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.447 0.236 0.751 1.0 Ca Ca1 1 0.553 0.764 0.249 1.0 Ca Ca2 1 0.947 0.764 0.749 1.0 Ca Ca3 1 0.053 0.236 0.251 1.0 Sc Sc4 1 0.000 0.000 0.000 1.0 Sc Sc5 1 0.500 0.000 0.500 1.0 Nb Nb6 1 0.000 0.500 0.500 1.0 Nb Nb7 1 0.500 0.500 0.000 1.0 O O8 1 0.033 0.356 0.744 1.0 O O9 1 0.967 0.644 0.256 1.0 O O10 1 0.533 0.644 0.756 1.0 O O11 1 0.467 0.356 0.244 1.0 O O12 1 0.697 0.844 0.949 1.0 O O13 1 0.303 0.156 0.051 1.0 O O14 1 0.197 0.156 0.551 1.0 O O15 1 0.803 0.844 0.449 1.0 O O16 1 0.209 0.749 0.946 1.0 O O17 1 0.791 0.251 0.054 1.0 O O18 1 0.709 0.251 0.554 1.0 O O19 1 0.291 0.749 0.446 1.0 [/CIF]

Eu(Ni3S4)2

R-3

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.228 _cell_length_b 6.228 _cell_length_c 6.228 _cell_angle_alpha 89.519 _cell_angle_beta 89.519 _cell_angle_gamma 89.519 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(Ni3S4)2 _chemical_formula_sum 'Eu1 Ni6 S8' _cell_volume 241.600 _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 Eu Eu0 1 0.000 0.000 0.000 1.0 Ni Ni1 1 0.593 0.807 0.431 1.0 Ni Ni2 1 0.431 0.593 0.807 1.0 Ni Ni3 1 0.407 0.193 0.569 1.0 Ni Ni4 1 0.193 0.569 0.407 1.0 Ni Ni5 1 0.807 0.431 0.593 1.0 Ni Ni6 1 0.569 0.407 0.193 1.0 S S7 1 0.853 0.617 0.271 1.0 S S8 1 0.729 0.147 0.383 1.0 S S9 1 0.256 0.256 0.256 1.0 S S10 1 0.744 0.744 0.744 1.0 S S11 1 0.147 0.383 0.729 1.0 S S12 1 0.617 0.271 0.853 1.0 S S13 1 0.271 0.853 0.617 1.0 S S14 1 0.383 0.729 0.147 1.0 [/CIF]

Al(V4Sn)3

Pmmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.902 _cell_length_b 4.902 _cell_length_c 9.816 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al(V4Sn)3 _chemical_formula_sum 'Al1 V12 Sn3' _cell_volume 235.868 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.500 0.500 0.500 1.0 V V1 1 0.500 0.000 0.618 1.0 V V2 1 0.500 0.000 0.126 1.0 V V3 1 0.742 0.500 0.258 1.0 V V4 1 0.742 0.500 0.742 1.0 V V5 1 0.000 0.733 0.500 1.0 V V6 1 0.000 0.755 0.000 1.0 V V7 1 0.500 0.000 0.382 1.0 V V8 1 0.500 0.000 0.874 1.0 V V9 1 0.258 0.500 0.258 1.0 V V10 1 0.258 0.500 0.742 1.0 V V11 1 0.000 0.267 0.500 1.0 V V12 1 0.000 0.245 0.000 1.0 Sn Sn13 1 0.500 0.500 0.000 1.0 Sn Sn14 1 0.000 0.000 0.252 1.0 Sn Sn15 1 0.000 0.000 0.748 1.0 [/CIF]

Y2BeAlBO7

P2_12_12_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.405 _cell_length_b 7.520 _cell_length_c 10.065 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2BeAlBO7 _chemical_formula_sum 'Y8 Be4 Al4 B4 O28' _cell_volume 560.434 _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 0.072 0.282 0.105 1.0 Y Y1 1 0.502 0.774 0.269 1.0 Y Y2 1 0.928 0.782 0.395 1.0 Y Y3 1 0.498 0.274 0.231 1.0 Y Y4 1 0.998 0.226 0.769 1.0 Y Y5 1 0.428 0.718 0.605 1.0 Y Y6 1 0.002 0.726 0.731 1.0 Y Y7 1 0.572 0.218 0.895 1.0 Be Be8 1 0.416 0.859 0.886 1.0 Be Be9 1 0.584 0.359 0.614 1.0 Be Be10 1 0.084 0.141 0.386 1.0 Be Be11 1 0.916 0.641 0.114 1.0 Al Al12 1 0.765 0.921 0.013 1.0 Al Al13 1 0.735 0.079 0.513 1.0 Al Al14 1 0.235 0.421 0.487 1.0 Al Al15 1 0.265 0.579 0.987 1.0 B B16 1 0.825 0.530 0.940 1.0 B B17 1 0.175 0.030 0.560 1.0 B B18 1 0.675 0.470 0.440 1.0 B B19 1 0.325 0.970 0.060 1.0 O O20 1 0.724 0.543 0.323 1.0 O O21 1 0.415 0.406 0.049 1.0 O O22 1 0.801 0.801 0.172 1.0 O O23 1 0.620 0.088 0.097 1.0 O O24 1 0.116 0.588 0.137 1.0 O O25 1 0.309 0.047 0.936 1.0 O O26 1 0.892 0.709 0.945 1.0 O O27 1 0.108 0.209 0.555 1.0 O O28 1 0.691 0.547 0.564 1.0 O O29 1 0.884 0.088 0.363 1.0 O O30 1 0.380 0.588 0.403 1.0 O O31 1 0.199 0.301 0.328 1.0 O O32 1 0.585 0.906 0.451 1.0 O O33 1 0.276 0.043 0.177 1.0 O O34 1 0.776 0.457 0.823 1.0 O O35 1 0.384 0.412 0.637 1.0 O O36 1 0.880 0.912 0.597 1.0 O O37 1 0.699 0.199 0.672 1.0 O O38 1 0.085 0.594 0.549 1.0 O O39 1 0.608 0.291 0.445 1.0 O O40 1 0.191 0.953 0.436 1.0 O O41 1 0.392 0.791 0.055 1.0 O O42 1 0.809 0.453 0.064 1.0 O O43 1 0.915 0.094 0.951 1.0 O O44 1 0.301 0.699 0.828 1.0 O O45 1 0.120 0.412 0.903 1.0 O O46 1 0.616 0.912 0.863 1.0 O O47 1 0.224 0.957 0.677 1.0 [/CIF]

NdPH5CO7

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.716 _cell_length_b 7.107 _cell_length_c 7.908 _cell_angle_alpha 111.375 _cell_angle_beta 96.300 _cell_angle_gamma 89.877 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdPH5CO7 _chemical_formula_sum 'Nd2 P2 H10 C2 O14' _cell_volume 349.086 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.870 0.777 0.066 1.0 Nd Nd1 1 0.130 0.223 0.934 1.0 P P2 1 0.325 0.748 0.982 1.0 P P3 1 0.675 0.252 0.018 1.0 H H4 1 0.475 0.870 0.586 1.0 H H5 1 0.717 0.667 0.642 1.0 H H6 1 0.528 0.745 0.391 1.0 H H7 1 0.525 0.130 0.414 1.0 H H8 1 0.283 0.333 0.358 1.0 H H9 1 0.831 0.477 0.673 1.0 H H10 1 0.629 0.293 0.197 1.0 H H11 1 0.169 0.523 0.327 1.0 H H12 1 0.472 0.255 0.609 1.0 H H13 1 0.371 0.707 0.803 1.0 C C14 1 0.063 0.909 0.502 1.0 C C15 1 0.937 0.091 0.498 1.0 O O16 1 0.819 0.425 0.025 1.0 O O17 1 0.837 0.076 0.349 1.0 O O18 1 0.522 0.772 0.105 1.0 O O19 1 0.583 0.796 0.520 1.0 O O20 1 0.478 0.228 0.895 1.0 O O21 1 0.215 0.384 0.267 1.0 O O22 1 0.945 0.242 0.648 1.0 O O23 1 0.181 0.575 0.975 1.0 O O24 1 0.198 0.940 0.037 1.0 O O25 1 0.163 0.924 0.651 1.0 O O26 1 0.802 0.060 0.963 1.0 O O27 1 0.055 0.758 0.352 1.0 O O28 1 0.785 0.616 0.733 1.0 O O29 1 0.417 0.204 0.480 1.0 [/CIF]

LiNpRh2

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.524 _cell_length_b 4.524 _cell_length_c 4.524 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNpRh2 _chemical_formula_sum 'Li1 Np1 Rh2' _cell_volume 65.459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.500 0.500 1.0 Np Np1 1 0.000 0.000 0.000 1.0 Rh Rh2 1 0.250 0.250 0.250 1.0 Rh Rh3 1 0.750 0.750 0.750 1.0 [/CIF]

CeAl5Pt3

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.156 _cell_length_b 7.330 _cell_length_c 20.765 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAl5Pt3 _chemical_formula_sum 'Ce4 Al20 Pt12' _cell_volume 632.596 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.250 0.118 0.641 1.0 Ce Ce1 1 0.750 0.882 0.359 1.0 Ce Ce2 1 0.250 0.382 0.141 1.0 Ce Ce3 1 0.750 0.618 0.859 1.0 Al Al4 1 0.750 0.356 0.383 1.0 Al Al5 1 0.750 0.886 0.983 1.0 Al Al6 1 0.750 0.688 0.201 1.0 Al Al7 1 0.250 0.869 0.492 1.0 Al Al8 1 0.250 0.631 0.992 1.0 Al Al9 1 0.250 0.312 0.799 1.0 Al Al10 1 0.750 0.075 0.208 1.0 Al Al11 1 0.250 0.644 0.617 1.0 Al Al12 1 0.250 0.575 0.292 1.0 Al Al13 1 0.250 0.188 0.299 1.0 Al Al14 1 0.750 0.144 0.883 1.0 Al Al15 1 0.250 0.925 0.792 1.0 Al Al16 1 0.750 0.369 0.008 1.0 Al Al17 1 0.750 0.614 0.483 1.0 Al Al18 1 0.750 0.131 0.508 1.0 Al Al19 1 0.250 0.114 0.017 1.0 Al Al20 1 0.250 0.856 0.117 1.0 Al Al21 1 0.250 0.386 0.517 1.0 Al Al22 1 0.750 0.425 0.708 1.0 Al Al23 1 0.750 0.812 0.701 1.0 Pt Pt24 1 0.750 0.383 0.262 1.0 Pt Pt25 1 0.250 0.883 0.238 1.0 Pt Pt26 1 0.250 0.617 0.738 1.0 Pt Pt27 1 0.750 0.117 0.762 1.0 Pt Pt28 1 0.250 0.161 0.427 1.0 Pt Pt29 1 0.750 0.420 0.585 1.0 Pt Pt30 1 0.750 0.080 0.085 1.0 Pt Pt31 1 0.250 0.920 0.915 1.0 Pt Pt32 1 0.750 0.839 0.573 1.0 Pt Pt33 1 0.250 0.339 0.927 1.0 Pt Pt34 1 0.750 0.661 0.073 1.0 Pt Pt35 1 0.250 0.580 0.415 1.0 [/CIF]

CoPS3

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.770 _cell_length_b 5.770 _cell_length_c 6.860 _cell_angle_alpha 98.086 _cell_angle_beta 98.086 _cell_angle_gamma 119.991 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoPS3 _chemical_formula_sum 'Co2 P2 S6' _cell_volume 189.789 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.333 0.667 0.500 1.0 Co Co1 1 0.667 0.333 0.500 1.0 P P2 1 0.056 0.056 0.664 1.0 P P3 1 0.944 0.944 0.336 1.0 S S4 1 0.073 0.427 0.717 1.0 S S5 1 0.573 0.927 0.283 1.0 S S6 1 0.281 0.281 0.282 1.0 S S7 1 0.719 0.719 0.718 1.0 S S8 1 0.427 0.073 0.717 1.0 S S9 1 0.927 0.573 0.283 1.0 [/CIF]

MgV2(CuO3)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.888 _cell_length_b 6.013 _cell_length_c 5.953 _cell_angle_alpha 51.115 _cell_angle_beta 51.781 _cell_angle_gamma 50.562 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV2(CuO3)2 _chemical_formula_sum 'Mg1 V2 Cu2 O6' _cell_volume 117.924 _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 0.001 0.999 0.999 1.0 V V1 1 0.648 0.652 0.656 1.0 V V2 1 0.354 0.346 0.343 1.0 Cu Cu3 1 0.829 0.821 0.837 1.0 Cu Cu4 1 0.162 0.180 0.171 1.0 O O5 1 0.269 0.935 0.587 1.0 O O6 1 0.951 0.578 0.265 1.0 O O7 1 0.575 0.272 0.943 1.0 O O8 1 0.735 0.065 0.411 1.0 O O9 1 0.426 0.728 0.057 1.0 O O10 1 0.050 0.422 0.732 1.0 [/CIF]

ZnAg

P-6m2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.872 _cell_length_b 2.872 _cell_length_c 4.418 _cell_angle_alpha 89.674 _cell_angle_beta 90.326 _cell_angle_gamma 119.990 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnAg _chemical_formula_sum 'Zn1 Ag1' _cell_volume 31.565 _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 Zn Zn0 1 0.333 0.667 0.250 1.0 Ag Ag1 1 0.667 0.333 0.750 1.0 [/CIF]

CoOF

P2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.906 _cell_length_b 4.727 _cell_length_c 18.487 _cell_angle_alpha 88.410 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoOF _chemical_formula_sum 'Co8 O8 F8' _cell_volume 253.858 _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 Co Co0 1 0.000 0.057 0.627 1.0 Co Co1 1 0.000 0.943 0.373 1.0 Co Co2 1 0.000 0.929 0.127 1.0 Co Co3 1 0.000 0.071 0.873 1.0 Co Co4 1 0.500 0.500 0.500 1.0 Co Co5 1 0.500 0.370 0.250 1.0 Co Co6 1 0.500 0.500 0.000 1.0 Co Co7 1 0.500 0.630 0.750 1.0 O O8 1 0.500 0.770 0.422 1.0 O O9 1 0.500 0.899 0.677 1.0 O O10 1 0.000 0.657 0.048 1.0 O O11 1 0.000 0.790 0.796 1.0 O O12 1 0.000 0.210 0.204 1.0 O O13 1 0.000 0.343 0.952 1.0 O O14 1 0.500 0.230 0.578 1.0 O O15 1 0.500 0.101 0.323 1.0 F F16 1 0.500 0.693 0.179 1.0 F F17 1 0.500 0.850 0.924 1.0 F F18 1 0.000 0.716 0.550 1.0 F F19 1 0.000 0.570 0.297 1.0 F F20 1 0.000 0.284 0.450 1.0 F F21 1 0.000 0.430 0.703 1.0 F F22 1 0.500 0.150 0.076 1.0 F F23 1 0.500 0.307 0.821 1.0 [/CIF]

AlFe2Ge

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.000 _cell_length_b 4.000 _cell_length_c 4.000 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlFe2Ge _chemical_formula_sum 'Al1 Fe2 Ge1' _cell_volume 45.244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.500 0.500 0.500 1.0 Fe Fe1 1 0.250 0.250 0.250 1.0 Fe Fe2 1 0.750 0.750 0.750 1.0 Ge Ge3 1 0.000 0.000 0.000 1.0 [/CIF]

Li4Mn9O18

Pbam

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.914 _cell_length_b 9.037 _cell_length_c 24.972 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn9O18 _chemical_formula_sum 'Li8 Mn18 O36' _cell_volume 657.726 _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 0.163 0.001 1.0 Li Li1 1 0.000 0.204 0.205 1.0 Li Li2 1 0.000 0.296 0.705 1.0 Li Li3 1 0.000 0.337 0.501 1.0 Li Li4 1 0.000 0.663 0.499 1.0 Li Li5 1 0.000 0.704 0.295 1.0 Li Li6 1 0.000 0.796 0.795 1.0 Li Li7 1 0.000 0.837 0.999 1.0 Mn Mn8 1 0.000 0.000 0.500 1.0 Mn Mn9 1 0.000 0.008 0.105 1.0 Mn Mn10 1 0.000 0.032 0.310 1.0 Mn Mn11 1 0.500 0.136 0.588 1.0 Mn Mn12 1 0.500 0.147 0.807 1.0 Mn Mn13 1 0.500 0.353 0.307 1.0 Mn Mn14 1 0.500 0.364 0.088 1.0 Mn Mn15 1 0.000 0.468 0.810 1.0 Mn Mn16 1 0.000 0.492 0.605 1.0 Mn Mn17 1 0.000 0.500 0.000 1.0 Mn Mn18 1 0.000 0.508 0.395 1.0 Mn Mn19 1 0.000 0.532 0.190 1.0 Mn Mn20 1 0.500 0.636 0.912 1.0 Mn Mn21 1 0.500 0.647 0.693 1.0 Mn Mn22 1 0.500 0.853 0.193 1.0 Mn Mn23 1 0.500 0.864 0.412 1.0 Mn Mn24 1 0.000 0.968 0.690 1.0 Mn Mn25 1 0.000 0.992 0.895 1.0 O O26 1 0.000 0.006 0.423 1.0 O O27 1 0.000 0.994 0.577 1.0 O O28 1 0.500 0.028 0.944 1.0 O O29 1 0.500 0.047 0.160 1.0 O O30 1 0.500 0.094 0.664 1.0 O O31 1 0.000 0.103 0.759 1.0 O O32 1 0.500 0.154 0.510 1.0 O O33 1 0.500 0.151 0.279 1.0 O O34 1 0.000 0.195 0.854 1.0 O O35 1 0.000 0.225 0.091 1.0 O O36 1 0.000 0.275 0.591 1.0 O O37 1 0.000 0.305 0.354 1.0 O O38 1 0.500 0.349 0.779 1.0 O O39 1 0.500 0.346 0.010 1.0 O O40 1 0.000 0.397 0.259 1.0 O O41 1 0.500 0.406 0.164 1.0 O O42 1 0.500 0.453 0.660 1.0 O O43 1 0.500 0.472 0.444 1.0 O O44 1 0.000 0.506 0.077 1.0 O O45 1 0.000 0.494 0.923 1.0 O O46 1 0.500 0.528 0.556 1.0 O O47 1 0.500 0.547 0.340 1.0 O O48 1 0.500 0.594 0.836 1.0 O O49 1 0.000 0.603 0.741 1.0 O O50 1 0.500 0.654 0.990 1.0 O O51 1 0.500 0.651 0.221 1.0 O O52 1 0.000 0.695 0.646 1.0 O O53 1 0.000 0.725 0.409 1.0 O O54 1 0.000 0.775 0.909 1.0 O O55 1 0.000 0.805 0.146 1.0 O O56 1 0.500 0.849 0.721 1.0 O O57 1 0.500 0.846 0.490 1.0 O O58 1 0.000 0.897 0.241 1.0 O O59 1 0.500 0.906 0.336 1.0 O O60 1 0.500 0.953 0.840 1.0 O O61 1 0.500 0.972 0.056 1.0 [/CIF]

CeMg5

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.092 _cell_length_b 5.246 _cell_length_c 9.111 _cell_angle_alpha 90.000 _cell_angle_beta 99.769 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMg5 _chemical_formula_sum 'Ce1 Mg5' _cell_volume 145.647 _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 0.775 0.500 0.550 1.0 Mg Mg1 1 0.000 0.000 0.001 1.0 Mg Mg2 1 0.345 0.000 0.690 1.0 Mg Mg3 1 0.664 0.000 0.327 1.0 Mg Mg4 1 0.446 0.500 0.891 1.0 Mg Mg5 1 0.104 0.500 0.208 1.0 [/CIF]

B5H11N2

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.814 _cell_length_b 7.814 _cell_length_c 9.911 _cell_angle_alpha 84.187 _cell_angle_beta 84.187 _cell_angle_gamma 83.120 _symmetry_Int_Tables_number 1 _chemical_formula_structural B5H11N2 _chemical_formula_sum 'B20 H44 N8' _cell_volume 595.320 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.562 0.226 0.142 1.0 B B1 1 0.774 0.438 0.358 1.0 B B2 1 0.438 0.774 0.858 1.0 B B3 1 0.226 0.562 0.642 1.0 B B4 1 0.786 0.181 0.163 1.0 B B5 1 0.819 0.214 0.337 1.0 B B6 1 0.214 0.819 0.837 1.0 B B7 1 0.181 0.786 0.663 1.0 B B8 1 0.717 0.384 0.078 1.0 B B9 1 0.616 0.283 0.422 1.0 B B10 1 0.283 0.616 0.922 1.0 B B11 1 0.384 0.717 0.578 1.0 B B12 1 0.866 0.370 0.201 1.0 B B13 1 0.630 0.134 0.299 1.0 B B14 1 0.134 0.630 0.799 1.0 B B15 1 0.370 0.866 0.701 1.0 B B16 1 0.725 0.558 0.191 1.0 B B17 1 0.442 0.275 0.309 1.0 B B18 1 0.275 0.442 0.809 1.0 B B19 1 0.558 0.725 0.691 1.0 H H20 1 0.546 0.395 0.103 1.0 H H21 1 0.605 0.454 0.397 1.0 H H22 1 0.454 0.605 0.897 1.0 H H23 1 0.395 0.546 0.603 1.0 H H24 1 0.177 0.642 0.287 1.0 H H25 1 0.358 0.823 0.213 1.0 H H26 1 0.823 0.358 0.713 1.0 H H27 1 0.642 0.177 0.787 1.0 H H28 1 0.748 0.831 0.123 1.0 H H29 1 0.169 0.252 0.377 1.0 H H30 1 0.252 0.169 0.877 1.0 H H31 1 0.831 0.748 0.623 1.0 H H32 1 0.501 0.150 0.063 1.0 H H33 1 0.850 0.499 0.437 1.0 H H34 1 0.499 0.850 0.937 1.0 H H35 1 0.150 0.501 0.563 1.0 H H36 1 0.755 0.411 0.958 1.0 H H37 1 0.927 0.738 0.191 1.0 H H38 1 0.589 0.245 0.542 1.0 H H39 1 0.411 0.755 0.458 1.0 H H40 1 0.012 0.400 0.164 1.0 H H41 1 0.600 0.988 0.336 1.0 H H42 1 0.988 0.600 0.836 1.0 H H43 1 0.400 0.012 0.664 1.0 H H44 1 0.879 0.071 0.106 1.0 H H45 1 0.929 0.121 0.394 1.0 H H46 1 0.121 0.929 0.894 1.0 H H47 1 0.071 0.879 0.606 1.0 H H48 1 0.794 0.092 0.883 1.0 H H49 1 0.908 0.206 0.617 1.0 H H50 1 0.206 0.908 0.117 1.0 H H51 1 0.092 0.794 0.383 1.0 H H52 1 0.606 0.573 0.714 1.0 H H53 1 0.427 0.394 0.786 1.0 H H54 1 0.394 0.427 0.286 1.0 H H55 1 0.573 0.606 0.214 1.0 H H56 1 0.698 0.887 0.536 1.0 H H57 1 0.113 0.302 0.964 1.0 H H58 1 0.302 0.113 0.464 1.0 H H59 1 0.887 0.698 0.036 1.0 H H60 1 0.738 0.927 0.691 1.0 H H61 1 0.073 0.262 0.809 1.0 H H62 1 0.262 0.073 0.309 1.0 H H63 1 0.245 0.589 0.042 1.0 N N64 1 0.828 0.717 0.132 1.0 N N65 1 0.283 0.172 0.368 1.0 N N66 1 0.172 0.283 0.868 1.0 N N67 1 0.717 0.828 0.632 1.0 N N68 1 0.116 0.766 0.283 1.0 N N69 1 0.234 0.884 0.217 1.0 N N70 1 0.884 0.234 0.717 1.0 N N71 1 0.766 0.116 0.783 1.0 [/CIF]

Li2AsAu

Immm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.363 _cell_length_b 10.363 _cell_length_c 10.363 _cell_angle_alpha 122.513 _cell_angle_beta 119.178 _cell_angle_gamma 88.566 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2AsAu _chemical_formula_sum 'Li2 As1 Au1' _cell_volume 775.852 _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 0.252 0.252 1.0 Li Li1 1 0.000 0.748 0.748 1.0 As As2 1 0.000 0.000 0.000 1.0 Au Au3 1 0.000 0.500 0.500 1.0 [/CIF]