Datasets:

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chemnlp-mp-cifs

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Li3Cr2(PO4)3

C2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.681 _cell_length_b 9.681 _cell_length_c 9.688 _cell_angle_alpha 86.466 _cell_angle_beta 86.466 _cell_angle_gamma 86.269 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Cr2(PO4)3 _chemical_formula_sum 'Li12 Cr8 P12 O48' _cell_volume 902.703 _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 0.732 0.518 0.905 1.0 Li Li1 1 0.003 0.324 0.026 1.0 Li Li2 1 0.482 0.268 0.095 1.0 Li Li3 1 0.676 0.997 0.974 1.0 Li Li4 1 0.475 0.014 0.247 1.0 Li Li5 1 0.986 0.525 0.753 1.0 Li Li6 1 0.766 0.837 0.250 1.0 Li Li7 1 0.335 0.009 0.508 1.0 Li Li8 1 0.163 0.234 0.750 1.0 Li Li9 1 0.493 0.740 0.411 1.0 Li Li10 1 0.991 0.665 0.492 1.0 Li Li11 1 0.260 0.507 0.589 1.0 Cr Cr12 1 0.751 0.468 0.283 1.0 Cr Cr13 1 0.471 0.752 0.782 1.0 Cr Cr14 1 0.034 0.966 0.000 1.0 Cr Cr15 1 0.251 0.749 0.000 1.0 Cr Cr16 1 0.751 0.249 0.500 1.0 Cr Cr17 1 0.532 0.249 0.717 1.0 Cr Cr18 1 0.968 0.032 0.500 1.0 Cr Cr19 1 0.248 0.529 0.218 1.0 P P20 1 0.329 0.448 0.901 1.0 P P21 1 0.848 0.174 0.803 1.0 P P22 1 0.349 0.052 0.920 1.0 P P23 1 0.826 0.152 0.197 1.0 P P24 1 0.449 0.323 0.403 1.0 P P25 1 0.052 0.348 0.426 1.0 P P26 1 0.948 0.651 0.080 1.0 P P27 1 0.552 0.671 0.099 1.0 P P28 1 0.177 0.843 0.302 1.0 P P29 1 0.652 0.948 0.574 1.0 P P30 1 0.157 0.823 0.698 1.0 P P31 1 0.677 0.551 0.597 1.0 O O32 1 0.210 0.404 0.821 1.0 O O33 1 0.473 0.383 0.856 1.0 O O34 1 0.931 0.292 0.845 1.0 O O35 1 0.689 0.189 0.841 1.0 O O36 1 0.315 0.409 0.060 1.0 O O37 1 0.390 0.117 0.775 1.0 O O38 1 0.892 0.030 0.871 1.0 O O39 1 0.811 0.311 0.159 1.0 O O40 1 0.190 0.089 0.936 1.0 O O41 1 0.382 0.466 0.355 1.0 O O42 1 0.111 0.396 0.280 1.0 O O43 1 0.437 0.093 0.034 1.0 O O44 1 0.970 0.108 0.129 1.0 O O45 1 0.122 0.828 0.861 1.0 O O46 1 0.379 0.887 0.918 1.0 O O47 1 0.887 0.379 0.420 1.0 O O48 1 0.613 0.333 0.372 1.0 O O49 1 0.708 0.069 0.155 1.0 O O50 1 0.412 0.201 0.325 1.0 O O51 1 0.092 0.434 0.542 1.0 O O52 1 0.834 0.123 0.360 1.0 O O53 1 0.667 0.387 0.628 1.0 O O54 1 0.911 0.810 0.064 1.0 O O55 1 0.591 0.685 0.940 1.0 O O56 1 0.409 0.314 0.561 1.0 O O57 1 0.089 0.192 0.452 1.0 O O58 1 0.333 0.612 0.870 1.0 O O59 1 0.172 0.878 0.139 1.0 O O60 1 0.907 0.563 0.966 1.0 O O61 1 0.596 0.790 0.179 1.0 O O62 1 0.305 0.907 0.348 1.0 O O63 1 0.113 0.621 0.082 1.0 O O64 1 0.388 0.667 0.130 1.0 O O65 1 0.621 0.113 0.580 1.0 O O66 1 0.877 0.166 0.640 1.0 O O67 1 0.035 0.896 0.366 1.0 O O68 1 0.566 0.908 0.458 1.0 O O69 1 0.617 0.527 0.144 1.0 O O70 1 0.883 0.610 0.225 1.0 O O71 1 0.808 0.911 0.548 1.0 O O72 1 0.181 0.684 0.339 1.0 O O73 1 0.104 0.965 0.634 1.0 O O74 1 0.604 0.889 0.720 1.0 O O75 1 0.686 0.591 0.439 1.0 O O76 1 0.316 0.819 0.661 1.0 O O77 1 0.093 0.695 0.652 1.0 O O78 1 0.534 0.618 0.645 1.0 O O79 1 0.799 0.588 0.675 1.0 [/CIF]

Sr3CaO4

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.129 _cell_length_b 5.129 _cell_length_c 5.129 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3CaO4 _chemical_formula_sum 'Sr3 Ca1 O4' _cell_volume 134.899 _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 0.000 0.000 0.500 1.0 Sr Sr1 1 0.000 0.500 0.000 1.0 Sr Sr2 1 0.500 0.000 0.000 1.0 Ca Ca3 1 0.500 0.500 0.500 1.0 O O4 1 0.000 0.000 0.000 1.0 O O5 1 0.500 0.500 0.000 1.0 O O6 1 0.500 0.000 0.500 1.0 O O7 1 0.000 0.500 0.500 1.0 [/CIF]

MgTe2Mo3W(Se2S)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.338 _cell_length_b 3.338 _cell_length_c 38.038 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.003 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTe2Mo3W(Se2S)2 _chemical_formula_sum 'Mg1 Te2 Mo3 W1 Se4 S2' _cell_volume 367.052 _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 0.677 0.399 0.881 1.0 Te Te1 1 0.333 0.667 0.707 1.0 Te Te2 1 0.333 0.667 0.608 1.0 Mo Mo3 1 0.333 0.667 0.094 1.0 Mo Mo4 1 0.333 0.667 0.470 1.0 Mo Mo5 1 0.667 0.333 0.658 1.0 W W6 1 0.667 0.333 0.282 1.0 Se Se7 1 0.333 0.667 0.326 1.0 Se Se8 1 0.667 0.333 0.050 1.0 Se Se9 1 0.667 0.333 0.138 1.0 Se Se10 1 0.333 0.667 0.238 1.0 S S11 1 0.667 0.333 0.430 1.0 S S12 1 0.667 0.333 0.510 1.0 [/CIF]

SmTm3

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.209 _cell_length_b 7.209 _cell_length_c 5.566 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmTm3 _chemical_formula_sum 'Sm2 Tm6' _cell_volume 250.476 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.333 0.667 0.750 1.0 Sm Sm1 1 0.667 0.333 0.250 1.0 Tm Tm2 1 0.165 0.330 0.250 1.0 Tm Tm3 1 0.670 0.835 0.250 1.0 Tm Tm4 1 0.165 0.835 0.250 1.0 Tm Tm5 1 0.835 0.670 0.750 1.0 Tm Tm6 1 0.330 0.165 0.750 1.0 Tm Tm7 1 0.835 0.165 0.750 1.0 [/CIF]

Ca(HO)2

P3m1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.869 _cell_length_b 3.869 _cell_length_c 4.623 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(HO)2 _chemical_formula_sum 'Ca1 H2 O2' _cell_volume 59.935 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.000 0.000 0.975 1.0 H H1 1 0.333 0.667 0.008 1.0 H H2 1 0.667 0.333 0.419 1.0 O O3 1 0.333 0.667 0.795 1.0 O O4 1 0.667 0.333 0.208 1.0 [/CIF]

BaSmMn4O12

P4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.424 _cell_length_b 5.424 _cell_length_c 7.644 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSmMn4O12 _chemical_formula_sum 'Ba1 Sm1 Mn4 O12' _cell_volume 224.873 _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 0.500 0.500 0.000 1.0 Sm Sm1 1 0.000 0.000 0.500 1.0 Mn Mn2 1 0.000 0.500 0.751 1.0 Mn Mn3 1 0.000 0.500 0.249 1.0 Mn Mn4 1 0.500 0.000 0.751 1.0 Mn Mn5 1 0.500 0.000 0.249 1.0 O O6 1 0.239 0.239 0.729 1.0 O O7 1 0.239 0.239 0.271 1.0 O O8 1 0.761 0.761 0.729 1.0 O O9 1 0.761 0.761 0.271 1.0 O O10 1 0.761 0.239 0.729 1.0 O O11 1 0.761 0.239 0.271 1.0 O O12 1 0.239 0.761 0.729 1.0 O O13 1 0.239 0.761 0.271 1.0 O O14 1 0.000 0.500 0.500 1.0 O O15 1 0.000 0.500 0.000 1.0 O O16 1 0.500 0.000 0.500 1.0 O O17 1 0.500 0.000 0.000 1.0 [/CIF]

CoSeO4

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.894 _cell_length_b 4.894 _cell_length_c 6.525 _cell_angle_alpha 90.007 _cell_angle_beta 90.003 _cell_angle_gamma 112.300 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSeO4 _chemical_formula_sum 'Co2 Se2 O8' _cell_volume 144.585 _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 0.000 0.000 0.000 1.0 Co Co1 1 0.000 0.000 0.500 1.0 Se Se2 1 0.650 0.350 0.250 1.0 Se Se3 1 0.350 0.650 0.750 1.0 O O4 1 0.758 0.242 0.463 1.0 O O5 1 0.242 0.758 0.537 1.0 O O6 1 0.223 0.279 0.750 1.0 O O7 1 0.777 0.721 0.250 1.0 O O8 1 0.758 0.242 0.037 1.0 O O9 1 0.242 0.758 0.963 1.0 O O10 1 0.721 0.778 0.750 1.0 O O11 1 0.279 0.222 0.250 1.0 [/CIF]

Mg2AlW3S8

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.439 _cell_length_b 7.489 _cell_length_c 7.438 _cell_angle_alpha 56.241 _cell_angle_beta 55.689 _cell_angle_gamma 56.179 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2AlW3S8 _chemical_formula_sum 'Mg2 Al1 W3 S8' _cell_volume 266.100 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.890 0.885 0.890 1.0 Mg Mg1 1 0.142 0.136 0.141 1.0 Al Al2 1 0.483 0.481 0.483 1.0 W W3 1 0.538 0.529 0.935 1.0 W W4 1 0.934 0.530 0.538 1.0 W W5 1 0.529 0.949 0.528 1.0 S S6 1 0.755 0.763 0.755 1.0 S S7 1 0.246 0.253 0.723 1.0 S S8 1 0.249 0.722 0.250 1.0 S S9 1 0.723 0.252 0.246 1.0 S S10 1 0.722 0.284 0.722 1.0 S S11 1 0.295 0.721 0.723 1.0 S S12 1 0.272 0.273 0.272 1.0 S S13 1 0.723 0.721 0.294 1.0 [/CIF]

RbNa2B6BrO10

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.471 _cell_length_b 9.706 _cell_length_c 12.903 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNa2B6BrO10 _chemical_formula_sum 'Rb4 Na8 B24 Br4 O40' _cell_volume 1060.897 _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 0.000 0.500 0.500 1.0 Rb Rb1 1 0.500 0.000 0.000 1.0 Rb Rb2 1 0.000 0.000 0.500 1.0 Rb Rb3 1 0.500 0.500 0.000 1.0 Na Na4 1 0.733 0.750 0.205 1.0 Na Na5 1 0.767 0.750 0.705 1.0 Na Na6 1 0.267 0.250 0.795 1.0 Na Na7 1 0.233 0.250 0.295 1.0 Na Na8 1 0.500 0.500 0.500 1.0 Na Na9 1 0.000 0.000 0.000 1.0 Na Na10 1 0.500 0.000 0.500 1.0 Na Na11 1 0.000 0.500 0.000 1.0 B B12 1 0.611 0.250 0.329 1.0 B B13 1 0.889 0.250 0.829 1.0 B B14 1 0.389 0.750 0.671 1.0 B B15 1 0.111 0.750 0.171 1.0 B B16 1 0.537 0.487 0.266 1.0 B B17 1 0.963 0.013 0.766 1.0 B B18 1 0.463 0.987 0.734 1.0 B B19 1 0.037 0.513 0.234 1.0 B B20 1 0.463 0.513 0.734 1.0 B B21 1 0.037 0.987 0.234 1.0 B B22 1 0.537 0.013 0.266 1.0 B B23 1 0.963 0.487 0.766 1.0 B B24 1 0.785 0.385 0.190 1.0 B B25 1 0.715 0.115 0.690 1.0 B B26 1 0.215 0.885 0.810 1.0 B B27 1 0.285 0.615 0.310 1.0 B B28 1 0.215 0.615 0.810 1.0 B B29 1 0.285 0.885 0.310 1.0 B B30 1 0.785 0.115 0.190 1.0 B B31 1 0.715 0.385 0.690 1.0 B B32 1 0.699 0.250 0.524 1.0 B B33 1 0.801 0.250 0.024 1.0 B B34 1 0.301 0.750 0.476 1.0 B B35 1 0.199 0.750 0.976 1.0 Br Br36 1 0.737 0.750 0.447 1.0 Br Br37 1 0.763 0.750 0.947 1.0 Br Br38 1 0.263 0.250 0.553 1.0 Br Br39 1 0.237 0.250 0.053 1.0 O O40 1 0.673 0.498 0.208 1.0 O O41 1 0.827 0.002 0.708 1.0 O O42 1 0.327 0.998 0.792 1.0 O O43 1 0.173 0.502 0.292 1.0 O O44 1 0.327 0.502 0.792 1.0 O O45 1 0.173 0.998 0.292 1.0 O O46 1 0.673 0.002 0.208 1.0 O O47 1 0.827 0.498 0.708 1.0 O O48 1 0.007 0.627 0.173 1.0 O O49 1 0.493 0.873 0.673 1.0 O O50 1 0.993 0.127 0.827 1.0 O O51 1 0.507 0.373 0.327 1.0 O O52 1 0.993 0.373 0.827 1.0 O O53 1 0.507 0.127 0.327 1.0 O O54 1 0.007 0.873 0.173 1.0 O O55 1 0.493 0.627 0.673 1.0 O O56 1 0.711 0.250 0.230 1.0 O O57 1 0.789 0.250 0.730 1.0 O O58 1 0.289 0.750 0.770 1.0 O O59 1 0.211 0.750 0.270 1.0 O O60 1 0.714 0.250 0.418 1.0 O O61 1 0.786 0.250 0.918 1.0 O O62 1 0.286 0.750 0.582 1.0 O O63 1 0.214 0.750 0.082 1.0 O O64 1 0.802 0.373 0.076 1.0 O O65 1 0.698 0.127 0.576 1.0 O O66 1 0.198 0.873 0.924 1.0 O O67 1 0.302 0.627 0.424 1.0 O O68 1 0.198 0.627 0.924 1.0 O O69 1 0.302 0.873 0.424 1.0 O O70 1 0.802 0.127 0.076 1.0 O O71 1 0.698 0.373 0.576 1.0 O O72 1 0.435 0.595 0.258 1.0 O O73 1 0.065 0.905 0.758 1.0 O O74 1 0.565 0.095 0.742 1.0 O O75 1 0.935 0.405 0.242 1.0 O O76 1 0.565 0.405 0.742 1.0 O O77 1 0.935 0.095 0.242 1.0 O O78 1 0.435 0.905 0.258 1.0 O O79 1 0.065 0.595 0.758 1.0 [/CIF]

MnFe5N4

Pmmn

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.627 _cell_length_b 5.898 _cell_length_c 4.616 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnFe5N4 _chemical_formula_sum 'Mn2 Fe10 N8' _cell_volume 180.423 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.750 0.250 0.771 1.0 Mn Mn1 1 0.250 0.750 0.229 1.0 Fe Fe2 1 0.555 0.482 0.251 1.0 Fe Fe3 1 0.945 0.482 0.251 1.0 Fe Fe4 1 0.555 0.018 0.251 1.0 Fe Fe5 1 0.945 0.018 0.251 1.0 Fe Fe6 1 0.445 0.518 0.749 1.0 Fe Fe7 1 0.055 0.518 0.749 1.0 Fe Fe8 1 0.445 0.982 0.749 1.0 Fe Fe9 1 0.055 0.982 0.749 1.0 Fe Fe10 1 0.750 0.750 0.672 1.0 Fe Fe11 1 0.250 0.250 0.328 1.0 N N12 1 0.750 0.974 0.967 1.0 N N13 1 0.750 0.526 0.967 1.0 N N14 1 0.250 0.026 0.033 1.0 N N15 1 0.250 0.474 0.033 1.0 N N16 1 0.499 0.750 0.466 1.0 N N17 1 0.001 0.750 0.466 1.0 N N18 1 0.501 0.250 0.534 1.0 N N19 1 0.999 0.250 0.534 1.0 [/CIF]

Nb3B2

P4/mbm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.311 _cell_length_b 6.233 _cell_length_c 6.233 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3B2 _chemical_formula_sum 'Nb6 B4' _cell_volume 128.643 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.000 0.000 0.000 1.0 Nb Nb1 1 0.000 0.500 0.500 1.0 Nb Nb2 1 0.500 0.822 0.322 1.0 Nb Nb3 1 0.500 0.678 0.822 1.0 Nb Nb4 1 0.500 0.322 0.178 1.0 Nb Nb5 1 0.500 0.178 0.678 1.0 B B6 1 0.000 0.605 0.105 1.0 B B7 1 0.000 0.895 0.605 1.0 B B8 1 0.000 0.105 0.395 1.0 B B9 1 0.000 0.395 0.895 1.0 [/CIF]

Cs2NbCuSe4

Fddd

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.033 _cell_length_b 13.360 _cell_length_c 8.030 _cell_angle_alpha 85.459 _cell_angle_beta 62.367 _cell_angle_gamma 32.174 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NbCuSe4 _chemical_formula_sum 'Cs4 Nb2 Cu2 Se8' _cell_volume 568.609 _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 Cs Cs0 1 0.572 0.572 0.928 1.0 Cs Cs1 1 0.928 0.928 0.572 1.0 Cs Cs2 1 0.678 0.678 0.322 1.0 Cs Cs3 1 0.322 0.322 0.678 1.0 Nb Nb4 1 0.500 0.500 0.500 1.0 Nb Nb5 1 0.750 0.750 0.750 1.0 Cu Cu6 1 0.250 0.250 0.250 1.0 Cu Cu7 1 0.000 0.000 0.000 1.0 Se Se8 1 0.214 0.892 0.599 1.0 Se Se9 1 0.295 0.599 0.892 1.0 Se Se10 1 0.599 0.295 0.214 1.0 Se Se11 1 0.892 0.214 0.295 1.0 Se Se12 1 0.651 0.955 0.036 1.0 Se Se13 1 0.358 0.036 0.955 1.0 Se Se14 1 0.955 0.651 0.358 1.0 Se Se15 1 0.036 0.358 0.651 1.0 [/CIF]

Li2Cu2F7

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.848 _cell_length_b 6.848 _cell_length_c 8.373 _cell_angle_alpha 55.584 _cell_angle_beta 55.584 _cell_angle_gamma 26.371 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Cu2F7 _chemical_formula_sum 'Li2 Cu2 F7' _cell_volume 142.020 _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 0.298 0.298 0.662 1.0 Li Li1 1 0.760 0.760 0.106 1.0 Cu Cu2 1 0.971 0.971 0.301 1.0 Cu Cu3 1 0.523 0.523 0.858 1.0 F F4 1 0.688 0.688 0.769 1.0 F F5 1 0.358 0.358 0.374 1.0 F F6 1 0.993 0.993 0.049 1.0 F F7 1 0.918 0.918 0.563 1.0 F F8 1 0.345 0.345 0.985 1.0 F F9 1 0.591 0.591 0.222 1.0 F F10 1 0.052 0.052 0.700 1.0 [/CIF]

K2Ce(PO4)2

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.583 _cell_length_b 9.103 _cell_length_c 10.859 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 110.917 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ce(PO4)2 _chemical_formula_sum 'K8 Ce4 P8 O32' _cell_volume 700.136 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.898 0.046 0.627 1.0 K K1 1 0.398 0.546 0.873 1.0 K K2 1 0.102 0.954 0.373 1.0 K K3 1 0.602 0.454 0.127 1.0 K K4 1 0.122 0.456 0.615 1.0 K K5 1 0.622 0.956 0.885 1.0 K K6 1 0.878 0.544 0.385 1.0 K K7 1 0.378 0.044 0.115 1.0 Ce Ce8 1 0.476 0.220 0.639 1.0 Ce Ce9 1 0.976 0.720 0.861 1.0 Ce Ce10 1 0.524 0.780 0.361 1.0 Ce Ce11 1 0.024 0.280 0.139 1.0 P P12 1 0.711 0.646 0.638 1.0 P P13 1 0.211 0.146 0.862 1.0 P P14 1 0.289 0.354 0.362 1.0 P P15 1 0.789 0.854 0.138 1.0 P P16 1 0.674 0.137 0.369 1.0 P P17 1 0.174 0.637 0.131 1.0 P P18 1 0.326 0.863 0.631 1.0 P P19 1 0.826 0.363 0.869 1.0 O O20 1 0.711 0.746 0.753 1.0 O O21 1 0.211 0.246 0.747 1.0 O O22 1 0.289 0.254 0.247 1.0 O O23 1 0.789 0.754 0.253 1.0 O O24 1 0.543 0.490 0.643 1.0 O O25 1 0.043 0.990 0.857 1.0 O O26 1 0.457 0.510 0.357 1.0 O O27 1 0.957 0.010 0.143 1.0 O O28 1 0.708 0.737 0.520 1.0 O O29 1 0.208 0.237 0.980 1.0 O O30 1 0.292 0.263 0.480 1.0 O O31 1 0.792 0.763 0.020 1.0 O O32 1 0.899 0.619 0.648 1.0 O O33 1 0.399 0.119 0.852 1.0 O O34 1 0.101 0.381 0.352 1.0 O O35 1 0.601 0.881 0.148 1.0 O O36 1 0.469 0.021 0.357 1.0 O O37 1 0.969 0.521 0.143 1.0 O O38 1 0.531 0.979 0.643 1.0 O O39 1 0.031 0.479 0.857 1.0 O O40 1 0.738 0.232 0.250 1.0 O O41 1 0.238 0.732 0.250 1.0 O O42 1 0.262 0.768 0.750 1.0 O O43 1 0.762 0.268 0.750 1.0 O O44 1 0.689 0.250 0.478 1.0 O O45 1 0.189 0.750 0.022 1.0 O O46 1 0.311 0.750 0.522 1.0 O O47 1 0.811 0.250 0.978 1.0 O O48 1 0.785 0.028 0.394 1.0 O O49 1 0.285 0.528 0.106 1.0 O O50 1 0.215 0.972 0.606 1.0 O O51 1 0.715 0.472 0.894 1.0 [/CIF]

Gd2W2O9

C222_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.855 _cell_length_b 9.855 _cell_length_c 7.251 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 105.714 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2W2O9 _chemical_formula_sum 'Gd8 W8 O36' _cell_volume 677.983 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.120 0.409 0.496 1.0 Gd Gd1 1 0.409 0.120 0.504 1.0 Gd Gd2 1 0.771 0.229 0.250 1.0 Gd Gd3 1 0.775 0.225 0.750 1.0 Gd Gd4 1 0.225 0.775 0.250 1.0 Gd Gd5 1 0.229 0.771 0.750 1.0 Gd Gd6 1 0.591 0.880 0.004 1.0 Gd Gd7 1 0.880 0.591 0.996 1.0 W W8 1 0.955 0.955 0.000 1.0 W W9 1 0.150 0.394 0.997 1.0 W W10 1 0.394 0.150 0.003 1.0 W W11 1 0.500 0.500 0.250 1.0 W W12 1 0.500 0.500 0.750 1.0 W W13 1 0.606 0.850 0.503 1.0 W W14 1 0.850 0.606 0.497 1.0 W W15 1 0.045 0.045 0.500 1.0 O O16 1 0.330 0.033 0.204 1.0 O O17 1 0.033 0.330 0.796 1.0 O O18 1 0.199 0.199 0.500 1.0 O O19 1 0.333 0.033 0.801 1.0 O O20 1 0.033 0.333 0.199 1.0 O O21 1 0.226 0.226 0.000 1.0 O O22 1 0.114 0.577 0.996 1.0 O O23 1 0.577 0.114 0.004 1.0 O O24 1 0.305 0.476 0.187 1.0 O O25 1 0.476 0.305 0.813 1.0 O O26 1 0.304 0.477 0.808 1.0 O O27 1 0.477 0.304 0.192 1.0 O O28 1 0.630 0.209 0.504 1.0 O O29 1 0.209 0.630 0.496 1.0 O O30 1 0.442 0.442 0.500 1.0 O O31 1 0.089 0.849 0.991 1.0 O O32 1 0.849 0.089 0.009 1.0 O O33 1 0.995 0.005 0.750 1.0 O O34 1 0.005 0.995 0.250 1.0 O O35 1 0.151 0.911 0.509 1.0 O O36 1 0.911 0.151 0.491 1.0 O O37 1 0.558 0.558 0.000 1.0 O O38 1 0.370 0.791 0.004 1.0 O O39 1 0.791 0.370 0.996 1.0 O O40 1 0.523 0.696 0.692 1.0 O O41 1 0.696 0.523 0.308 1.0 O O42 1 0.524 0.695 0.313 1.0 O O43 1 0.695 0.524 0.687 1.0 O O44 1 0.886 0.423 0.496 1.0 O O45 1 0.423 0.886 0.504 1.0 O O46 1 0.774 0.774 0.500 1.0 O O47 1 0.967 0.667 0.699 1.0 O O48 1 0.667 0.967 0.301 1.0 O O49 1 0.801 0.801 0.000 1.0 O O50 1 0.967 0.670 0.296 1.0 O O51 1 0.670 0.967 0.704 1.0 [/CIF]

Na15CaTa11(SiO4)18

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.050 _cell_length_b 9.049 _cell_length_c 22.653 _cell_angle_alpha 90.132 _cell_angle_beta 89.870 _cell_angle_gamma 120.177 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na15CaTa11(SiO4)18 _chemical_formula_sum 'Na15 Ca1 Ta11 Si18 O72' _cell_volume 1603.564 _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 0.365 0.365 0.251 1.0 Na Na1 1 0.633 0.616 0.745 1.0 Na Na2 1 0.983 0.368 0.745 1.0 Na Na3 1 0.385 0.017 0.745 1.0 Na Na4 1 0.313 0.338 0.583 1.0 Na Na5 1 0.024 0.686 0.583 1.0 Na Na6 1 0.661 0.975 0.583 1.0 Na Na7 1 0.301 0.969 0.085 1.0 Na Na8 1 0.700 0.034 0.918 1.0 Na Na9 1 0.000 0.000 0.494 1.0 Na Na10 1 0.000 0.000 0.002 1.0 Na Na11 1 0.666 0.340 0.830 1.0 Na Na12 1 0.674 0.332 0.334 1.0 Na Na13 1 0.334 0.667 0.169 1.0 Na Na14 1 0.333 0.667 0.665 1.0 Ca Ca15 1 0.667 0.333 0.683 1.0 Ta Ta16 1 0.999 1.000 0.355 1.0 Ta Ta17 1 0.004 1.000 0.858 1.0 Ta Ta18 1 0.000 1.000 0.646 1.0 Ta Ta19 1 0.995 0.999 0.146 1.0 Ta Ta20 1 0.671 0.334 0.188 1.0 Ta Ta21 1 0.667 0.338 0.979 1.0 Ta Ta22 1 0.666 0.333 0.477 1.0 Ta Ta23 1 0.333 0.662 0.022 1.0 Ta Ta24 1 0.333 0.667 0.514 1.0 Ta Ta25 1 0.333 0.671 0.312 1.0 Ta Ta26 1 0.333 0.666 0.814 1.0 Si Si27 1 0.286 0.997 0.249 1.0 Si Si28 1 0.712 0.712 0.251 1.0 Si Si29 1 0.998 0.287 0.251 1.0 Si Si30 1 0.284 0.291 0.752 1.0 Si Si31 1 0.006 0.716 0.752 1.0 Si Si32 1 0.711 0.994 0.753 1.0 Si Si33 1 0.965 0.336 0.583 1.0 Si Si34 1 0.371 0.035 0.583 1.0 Si Si35 1 0.663 0.628 0.583 1.0 Si Si36 1 0.954 0.622 0.083 1.0 Si Si37 1 0.670 0.048 0.082 1.0 Si Si38 1 0.380 0.335 0.084 1.0 Si Si39 1 0.620 0.662 0.917 1.0 Si Si40 1 0.044 0.379 0.917 1.0 Si Si41 1 0.332 0.955 0.919 1.0 Si Si42 1 0.626 0.959 0.415 1.0 Si Si43 1 0.334 0.375 0.414 1.0 Si Si44 1 0.041 0.667 0.415 1.0 O O45 1 0.194 0.033 0.305 1.0 O O46 1 0.834 0.806 0.307 1.0 O O47 1 0.972 0.166 0.307 1.0 O O48 1 0.178 0.168 0.808 1.0 O O49 1 0.988 0.821 0.808 1.0 O O50 1 0.828 0.011 0.810 1.0 O O51 1 0.803 0.967 0.693 1.0 O O52 1 0.166 0.199 0.692 1.0 O O53 1 0.034 0.835 0.692 1.0 O O54 1 0.808 0.833 0.193 1.0 O O55 1 0.032 0.194 0.194 1.0 O O56 1 0.171 0.973 0.190 1.0 O O57 1 0.917 0.391 0.644 1.0 O O58 1 0.474 0.083 0.644 1.0 O O59 1 0.608 0.525 0.644 1.0 O O60 1 0.859 0.500 0.140 1.0 O O61 1 0.634 0.140 0.139 1.0 O O62 1 0.495 0.361 0.143 1.0 O O63 1 0.474 0.302 0.028 1.0 O O64 1 0.834 0.526 0.026 1.0 O O65 1 0.694 0.162 0.023 1.0 O O66 1 0.471 0.171 0.529 1.0 O O67 1 0.701 0.529 0.529 1.0 O O68 1 0.828 0.299 0.529 1.0 O O69 1 0.526 0.699 0.973 1.0 O O70 1 0.169 0.477 0.973 1.0 O O71 1 0.307 0.837 0.976 1.0 O O72 1 0.534 0.844 0.474 1.0 O O73 1 0.310 0.468 0.473 1.0 O O74 1 0.157 0.691 0.474 1.0 O O75 1 0.141 0.640 0.359 1.0 O O76 1 0.500 0.859 0.359 1.0 O O77 1 0.360 0.496 0.357 1.0 O O78 1 0.136 0.496 0.858 1.0 O O79 1 0.364 0.863 0.860 1.0 O O80 1 0.503 0.638 0.858 1.0 O O81 1 0.025 0.837 0.409 1.0 O O82 1 0.813 0.976 0.409 1.0 O O83 1 0.163 0.187 0.409 1.0 O O84 1 0.017 0.186 0.911 1.0 O O85 1 0.165 0.976 0.911 1.0 O O86 1 0.806 0.838 0.911 1.0 O O87 1 0.979 0.160 0.588 1.0 O O88 1 0.181 0.021 0.588 1.0 O O89 1 0.840 0.819 0.588 1.0 O O90 1 0.982 0.815 0.090 1.0 O O91 1 0.838 0.026 0.090 1.0 O O92 1 0.193 0.160 0.090 1.0 O O93 1 0.691 0.160 0.754 1.0 O O94 1 0.469 0.310 0.754 1.0 O O95 1 0.840 0.531 0.754 1.0 O O96 1 0.685 0.519 0.243 1.0 O O97 1 0.829 0.307 0.242 1.0 O O98 1 0.474 0.173 0.242 1.0 O O99 1 0.639 0.494 0.924 1.0 O O100 1 0.852 0.353 0.924 1.0 O O101 1 0.508 0.140 0.924 1.0 O O102 1 0.641 0.146 0.424 1.0 O O103 1 0.505 0.359 0.424 1.0 O O104 1 0.854 0.495 0.424 1.0 O O105 1 0.360 0.504 0.075 1.0 O O106 1 0.147 0.648 0.076 1.0 O O107 1 0.494 0.860 0.076 1.0 O O108 1 0.337 0.841 0.570 1.0 O O109 1 0.504 0.662 0.570 1.0 O O110 1 0.159 0.496 0.570 1.0 O O111 1 0.308 0.829 0.257 1.0 O O112 1 0.519 0.684 0.257 1.0 O O113 1 0.173 0.473 0.257 1.0 O O114 1 0.292 0.476 0.756 1.0 O O115 1 0.185 0.709 0.757 1.0 O O116 1 0.524 0.816 0.757 1.0 [/CIF]

Li9Mn2Co5O16

Pm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.896 _cell_length_b 9.803 _cell_length_c 10.304 _cell_angle_alpha 81.019 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 288.993 _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 0.261 0.873 1.0 Li Li1 1 0.500 0.741 0.620 1.0 Li Li2 1 0.500 0.256 0.376 1.0 Li Li3 1 0.000 0.264 0.604 1.0 Li Li4 1 0.000 0.734 0.388 1.0 Li Li5 1 0.000 0.259 0.130 1.0 Li Li6 1 0.500 0.734 0.130 1.0 Li Li7 1 0.000 0.745 0.874 1.0 Li Li8 1 0.500 0.504 0.500 1.0 Mn Mn9 1 0.000 0.001 0.999 1.0 Mn Mn10 1 0.000 0.503 0.742 1.0 Co Co11 1 0.000 0.998 0.501 1.0 Co Co12 1 0.000 0.492 0.271 1.0 Co Co13 1 0.500 0.997 0.252 1.0 Co Co14 1 0.500 0.501 0.005 1.0 Co Co15 1 0.500 0.002 0.747 1.0 O O16 1 0.500 0.115 0.050 1.0 O O17 1 0.500 0.612 0.809 1.0 O O18 1 0.500 0.117 0.558 1.0 O O19 1 0.000 0.104 0.822 1.0 O O20 1 0.000 0.615 0.581 1.0 O O21 1 0.000 0.106 0.308 1.0 O O22 1 0.500 0.620 0.306 1.0 O O23 1 0.000 0.617 0.056 1.0 O O24 1 0.500 0.387 0.696 1.0 O O25 1 0.500 0.883 0.441 1.0 O O26 1 0.500 0.384 0.183 1.0 O O27 1 0.000 0.377 0.426 1.0 O O28 1 0.000 0.899 0.179 1.0 O O29 1 0.000 0.391 0.929 1.0 O O30 1 0.500 0.887 0.950 1.0 O O31 1 0.000 0.891 0.691 1.0 [/CIF]

Li4V5(Fe2O9)2

Pbam

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.963 _cell_length_b 9.062 _cell_length_c 25.797 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4V5(Fe2O9)2 _chemical_formula_sum 'Li8 V10 Fe8 O36' _cell_volume 692.810 _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 0.195 0.981 1.0 Li Li1 1 0.000 0.201 0.178 1.0 Li Li2 1 0.000 0.299 0.678 1.0 Li Li3 1 0.000 0.305 0.481 1.0 Li Li4 1 0.000 0.695 0.519 1.0 Li Li5 1 0.000 0.701 0.322 1.0 Li Li6 1 0.000 0.799 0.822 1.0 Li Li7 1 0.000 0.805 0.019 1.0 V V8 1 0.000 0.000 0.500 1.0 V V9 1 0.000 0.995 0.102 1.0 V V10 1 0.500 0.148 0.808 1.0 V V11 1 0.500 0.352 0.308 1.0 V V12 1 0.000 0.505 0.602 1.0 V V13 1 0.000 0.500 0.000 1.0 V V14 1 0.000 0.495 0.398 1.0 V V15 1 0.500 0.648 0.692 1.0 V V16 1 0.500 0.852 0.192 1.0 V V17 1 0.000 0.005 0.898 1.0 Fe Fe18 1 0.000 0.004 0.305 1.0 Fe Fe19 1 0.500 0.150 0.586 1.0 Fe Fe20 1 0.500 0.350 0.086 1.0 Fe Fe21 1 0.000 0.496 0.805 1.0 Fe Fe22 1 0.000 0.504 0.195 1.0 Fe Fe23 1 0.500 0.650 0.914 1.0 Fe Fe24 1 0.500 0.850 0.414 1.0 Fe Fe25 1 0.000 0.996 0.695 1.0 O O26 1 0.000 0.995 0.426 1.0 O O27 1 0.000 0.005 0.574 1.0 O O28 1 0.500 0.064 0.941 1.0 O O29 1 0.500 0.044 0.158 1.0 O O30 1 0.500 0.122 0.665 1.0 O O31 1 0.000 0.094 0.762 1.0 O O32 1 0.500 0.150 0.504 1.0 O O33 1 0.500 0.148 0.293 1.0 O O34 1 0.000 0.183 0.859 1.0 O O35 1 0.000 0.199 0.088 1.0 O O36 1 0.000 0.301 0.588 1.0 O O37 1 0.000 0.317 0.359 1.0 O O38 1 0.500 0.352 0.793 1.0 O O39 1 0.500 0.350 0.004 1.0 O O40 1 0.000 0.406 0.262 1.0 O O41 1 0.500 0.378 0.165 1.0 O O42 1 0.500 0.456 0.658 1.0 O O43 1 0.500 0.436 0.441 1.0 O O44 1 0.000 0.495 0.074 1.0 O O45 1 0.000 0.505 0.926 1.0 O O46 1 0.500 0.564 0.559 1.0 O O47 1 0.500 0.544 0.342 1.0 O O48 1 0.500 0.622 0.835 1.0 O O49 1 0.000 0.594 0.738 1.0 O O50 1 0.500 0.650 0.996 1.0 O O51 1 0.500 0.648 0.207 1.0 O O52 1 0.000 0.683 0.641 1.0 O O53 1 0.000 0.699 0.412 1.0 O O54 1 0.000 0.801 0.912 1.0 O O55 1 0.000 0.817 0.141 1.0 O O56 1 0.500 0.852 0.707 1.0 O O57 1 0.500 0.850 0.496 1.0 O O58 1 0.000 0.906 0.238 1.0 O O59 1 0.500 0.878 0.335 1.0 O O60 1 0.500 0.956 0.842 1.0 O O61 1 0.500 0.936 0.059 1.0 [/CIF]

LiMnF3

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.383 _cell_length_b 5.466 _cell_length_c 7.962 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnF3 _chemical_formula_sum 'Li4 Mn4 F12' _cell_volume 234.255 _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 0.014 0.021 0.250 1.0 Li Li1 1 0.514 0.479 0.750 1.0 Li Li2 1 0.486 0.521 0.250 1.0 Li Li3 1 0.986 0.979 0.750 1.0 Mn Mn4 1 0.500 0.000 0.000 1.0 Mn Mn5 1 0.500 0.000 0.500 1.0 Mn Mn6 1 0.000 0.500 0.500 1.0 Mn Mn7 1 0.000 0.500 0.000 1.0 F F8 1 0.642 0.107 0.750 1.0 F F9 1 0.159 0.164 0.923 1.0 F F10 1 0.159 0.164 0.577 1.0 F F11 1 0.659 0.336 0.077 1.0 F F12 1 0.659 0.336 0.423 1.0 F F13 1 0.142 0.393 0.250 1.0 F F14 1 0.858 0.607 0.750 1.0 F F15 1 0.341 0.664 0.923 1.0 F F16 1 0.341 0.664 0.577 1.0 F F17 1 0.841 0.836 0.077 1.0 F F18 1 0.841 0.836 0.423 1.0 F F19 1 0.358 0.893 0.250 1.0 [/CIF]

Eu7Au3

P6_3mc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.830 _cell_length_b 10.830 _cell_length_c 6.811 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu7Au3 _chemical_formula_sum 'Eu14 Au6' _cell_volume 691.771 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.667 0.333 0.538 1.0 Eu Eu1 1 0.333 0.667 0.038 1.0 Eu Eu2 1 0.875 0.749 0.748 1.0 Eu Eu3 1 0.251 0.125 0.748 1.0 Eu Eu4 1 0.875 0.125 0.748 1.0 Eu Eu5 1 0.125 0.251 0.248 1.0 Eu Eu6 1 0.749 0.875 0.248 1.0 Eu Eu7 1 0.125 0.875 0.248 1.0 Eu Eu8 1 0.460 0.920 0.544 1.0 Eu Eu9 1 0.080 0.540 0.544 1.0 Eu Eu10 1 0.460 0.540 0.544 1.0 Eu Eu11 1 0.540 0.080 0.044 1.0 Eu Eu12 1 0.920 0.460 0.044 1.0 Eu Eu13 1 0.540 0.460 0.044 1.0 Au Au14 1 0.189 0.378 0.809 1.0 Au Au15 1 0.622 0.811 0.809 1.0 Au Au16 1 0.189 0.811 0.809 1.0 Au Au17 1 0.811 0.622 0.309 1.0 Au Au18 1 0.378 0.189 0.309 1.0 Au Au19 1 0.811 0.189 0.309 1.0 [/CIF]

Rb6Si10O23

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.401 _cell_length_b 9.401 _cell_length_c 8.045 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.457 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb6Si10O23 _chemical_formula_sum 'Rb6 Si10 O23' _cell_volume 612.965 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.227 0.990 0.500 1.0 Rb Rb1 1 0.990 0.227 0.500 1.0 Rb Rb2 1 0.243 0.000 0.000 1.0 Rb Rb3 1 0.000 0.243 0.000 1.0 Rb Rb4 1 0.751 0.751 0.500 1.0 Rb Rb5 1 0.757 0.757 0.000 1.0 Si Si6 1 0.309 0.655 0.688 1.0 Si Si7 1 0.655 0.309 0.312 1.0 Si Si8 1 0.309 0.655 0.312 1.0 Si Si9 1 0.655 0.309 0.688 1.0 Si Si10 1 0.589 0.979 0.809 1.0 Si Si11 1 0.979 0.589 0.191 1.0 Si Si12 1 0.589 0.979 0.191 1.0 Si Si13 1 0.979 0.589 0.809 1.0 Si Si14 1 0.400 0.400 0.200 1.0 Si Si15 1 0.400 0.400 0.800 1.0 O O16 1 0.582 0.152 0.810 1.0 O O17 1 0.152 0.582 0.190 1.0 O O18 1 0.582 0.152 0.190 1.0 O O19 1 0.152 0.582 0.810 1.0 O O20 1 0.423 0.854 0.700 1.0 O O21 1 0.854 0.423 0.300 1.0 O O22 1 0.423 0.854 0.300 1.0 O O23 1 0.854 0.423 0.700 1.0 O O24 1 0.757 0.998 0.750 1.0 O O25 1 0.998 0.757 0.250 1.0 O O26 1 0.757 0.998 0.250 1.0 O O27 1 0.998 0.757 0.750 1.0 O O28 1 0.421 0.575 0.730 1.0 O O29 1 0.575 0.421 0.270 1.0 O O30 1 0.421 0.575 0.270 1.0 O O31 1 0.575 0.421 0.730 1.0 O O32 1 0.429 0.429 0.000 1.0 O O33 1 0.909 0.536 0.000 1.0 O O34 1 0.536 0.909 0.000 1.0 O O35 1 0.608 0.237 0.500 1.0 O O36 1 0.237 0.608 0.500 1.0 O O37 1 0.237 0.237 0.750 1.0 O O38 1 0.237 0.237 0.250 1.0 [/CIF]

LiMnPHO5

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.210 _cell_length_b 5.417 _cell_length_c 7.405 _cell_angle_alpha 110.438 _cell_angle_beta 104.206 _cell_angle_gamma 99.410 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnPHO5 _chemical_formula_sum 'Li2 Mn2 P2 H2 O10' _cell_volume 182.561 _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 0.427 0.779 0.825 1.0 Li Li1 1 0.573 0.221 0.175 1.0 Mn Mn2 1 0.500 0.500 0.500 1.0 Mn Mn3 1 0.000 0.000 0.000 1.0 P P4 1 0.080 0.392 0.237 1.0 P P5 1 0.920 0.608 0.763 1.0 H H6 1 0.316 0.612 0.325 1.0 H H7 1 0.684 0.388 0.675 1.0 O O8 1 0.421 0.211 0.738 1.0 O O9 1 0.886 0.400 0.386 1.0 O O10 1 0.042 0.013 0.655 1.0 O O11 1 0.552 0.662 0.077 1.0 O O12 1 0.983 0.514 0.128 1.0 O O13 1 0.017 0.486 0.872 1.0 O O14 1 0.448 0.338 0.923 1.0 O O15 1 0.958 0.987 0.345 1.0 O O16 1 0.114 0.600 0.614 1.0 O O17 1 0.579 0.789 0.262 1.0 [/CIF]

Sr3Ca(FeO3)4

Pm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.505 _cell_length_b 5.482 _cell_length_c 7.790 _cell_angle_alpha 90.001 _cell_angle_beta 89.996 _cell_angle_gamma 90.228 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Ca(FeO3)4 _chemical_formula_sum 'Sr3 Ca1 Fe4 O12' _cell_volume 235.086 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.497 0.485 0.750 1.0 Sr Sr1 1 0.501 0.512 0.250 1.0 Sr Sr2 1 0.001 0.989 0.750 1.0 Ca Ca3 1 0.998 0.027 0.250 1.0 Fe Fe4 1 0.500 0.999 0.002 1.0 Fe Fe5 1 0.000 0.502 0.002 1.0 Fe Fe6 1 0.000 0.502 0.498 1.0 Fe Fe7 1 0.500 0.999 0.498 1.0 O O8 1 0.732 0.266 0.021 1.0 O O9 1 0.230 0.229 0.982 1.0 O O10 1 0.777 0.778 0.469 1.0 O O11 1 0.273 0.728 0.518 1.0 O O12 1 0.273 0.728 0.982 1.0 O O13 1 0.777 0.778 0.031 1.0 O O14 1 0.230 0.228 0.518 1.0 O O15 1 0.732 0.266 0.479 1.0 O O16 1 0.036 0.483 0.250 1.0 O O17 1 0.537 0.996 0.750 1.0 O O18 1 0.443 0.001 0.250 1.0 O O19 1 0.963 0.506 0.750 1.0 [/CIF]

DyThRu2

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.904 _cell_length_b 4.904 _cell_length_c 4.904 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyThRu2 _chemical_formula_sum 'Dy1 Th1 Ru2' _cell_volume 83.371 _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 0.500 0.500 0.500 1.0 Th Th1 1 0.000 0.000 0.000 1.0 Ru Ru2 1 0.250 0.250 0.250 1.0 Ru Ru3 1 0.750 0.750 0.750 1.0 [/CIF]

Fe10Bi5O24

I4_122

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.867 _cell_length_b 10.867 _cell_length_c 10.867 _cell_angle_alpha 108.967 _cell_angle_beta 108.967 _cell_angle_gamma 110.484 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe10Bi5O24 _chemical_formula_sum 'Fe20 Bi10 O48' _cell_volume 987.680 _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 0.762 0.762 0.000 1.0 Fe Fe1 1 0.377 0.624 0.749 1.0 Fe Fe2 1 0.125 0.748 0.123 1.0 Fe Fe3 1 0.874 0.626 0.748 1.0 Fe Fe4 1 0.376 0.623 0.251 1.0 Fe Fe5 1 0.751 0.875 0.376 1.0 Fe Fe6 1 0.625 0.002 0.877 1.0 Fe Fe7 1 0.252 0.875 0.877 1.0 Fe Fe8 1 0.876 0.628 0.251 1.0 Fe Fe9 1 0.488 0.988 0.500 1.0 Fe Fe10 1 0.372 0.124 0.749 1.0 Fe Fe11 1 0.238 0.238 0.000 1.0 Fe Fe12 1 0.873 0.122 0.748 1.0 Fe Fe13 1 0.374 0.126 0.252 1.0 Fe Fe14 1 0.998 0.375 0.123 1.0 Fe Fe15 1 0.125 0.249 0.624 1.0 Fe Fe16 1 0.499 0.375 0.624 1.0 Fe Fe17 1 0.878 0.127 0.252 1.0 Fe Fe18 1 0.625 0.501 0.376 1.0 Fe Fe19 1 0.012 0.512 0.500 1.0 Bi Bi20 1 0.625 0.755 0.630 1.0 Bi Bi21 1 0.502 0.875 0.127 1.0 Bi Bi22 1 0.005 0.875 0.630 1.0 Bi Bi23 1 0.625 0.252 0.127 1.0 Bi Bi24 1 0.125 0.995 0.370 1.0 Bi Bi25 1 0.750 0.250 0.500 1.0 Bi Bi26 1 0.748 0.375 0.873 1.0 Bi Bi27 1 0.500 0.500 0.000 1.0 Bi Bi28 1 0.245 0.375 0.370 1.0 Bi Bi29 1 0.125 0.498 0.873 1.0 O O30 1 0.550 0.718 0.226 1.0 O O31 1 0.554 0.705 0.944 1.0 O O32 1 0.778 0.644 0.575 1.0 O O33 1 0.789 0.725 0.833 1.0 O O34 1 0.280 0.700 0.133 1.0 O O35 1 0.300 0.720 0.867 1.0 O O36 1 0.485 0.799 0.745 1.0 O O37 1 0.765 0.010 0.814 1.0 O O38 1 0.797 0.932 0.575 1.0 O O39 1 0.684 0.050 0.080 1.0 O O40 1 0.975 0.642 0.436 1.0 O O41 1 0.196 0.951 0.186 1.0 O O42 1 0.461 0.794 0.436 1.0 O O43 1 0.396 0.030 0.080 1.0 O O44 1 0.049 0.804 0.814 1.0 O O45 1 0.892 0.956 0.167 1.0 O O46 1 0.260 0.946 0.745 1.0 O O47 1 0.054 0.740 0.255 1.0 O O48 1 0.566 0.146 0.867 1.0 O O49 1 0.758 0.032 0.331 1.0 O O50 1 0.358 0.025 0.564 1.0 O O51 1 0.696 0.140 0.651 1.0 O O52 1 0.275 0.211 0.167 1.0 O O53 1 0.894 0.818 0.365 1.0 O O54 1 0.854 0.434 0.133 1.0 O O55 1 0.490 0.045 0.349 1.0 O O56 1 0.044 0.108 0.833 1.0 O O57 1 0.390 0.240 0.944 1.0 O O58 1 0.990 0.235 0.186 1.0 O O59 1 0.182 0.106 0.635 1.0 O O60 1 0.677 0.508 0.226 1.0 O O61 1 0.492 0.323 0.774 1.0 O O62 1 0.860 0.304 0.349 1.0 O O63 1 0.700 0.427 0.669 1.0 O O64 1 0.356 0.222 0.425 1.0 O O65 1 0.295 0.446 0.056 1.0 O O66 1 0.573 0.300 0.331 1.0 O O67 1 0.760 0.610 0.056 1.0 O O68 1 0.068 0.203 0.425 1.0 O O69 1 0.950 0.316 0.920 1.0 O O70 1 0.968 0.242 0.669 1.0 O O71 1 0.282 0.450 0.774 1.0 O O72 1 0.453 0.528 0.635 1.0 O O73 1 0.472 0.547 0.365 1.0 O O74 1 0.955 0.510 0.651 1.0 O O75 1 0.970 0.604 0.920 1.0 O O76 1 0.206 0.539 0.564 1.0 O O77 1 0.201 0.515 0.255 1.0 [/CIF]

SrNiF6

R-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.656 _cell_length_b 4.656 _cell_length_c 4.656 _cell_angle_alpha 99.440 _cell_angle_beta 99.440 _cell_angle_gamma 99.440 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNiF6 _chemical_formula_sum 'Sr1 Ni1 F6' _cell_volume 96.319 _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 0.500 0.500 0.500 1.0 Ni Ni1 1 0.000 0.000 0.000 1.0 F F2 1 0.722 0.722 0.068 1.0 F F3 1 0.722 0.068 0.722 1.0 F F4 1 0.278 0.932 0.278 1.0 F F5 1 0.278 0.278 0.932 1.0 F F6 1 0.932 0.278 0.278 1.0 F F7 1 0.068 0.722 0.722 1.0 [/CIF]

Zn(PO2)2

Pmma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.518 _cell_length_b 6.690 _cell_length_c 7.654 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(PO2)2 _chemical_formula_sum 'Zn2 P4 O8' _cell_volume 282.535 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.000 0.000 0.000 1.0 Zn Zn1 1 0.000 0.500 0.000 1.0 P P2 1 0.500 0.750 0.150 1.0 P P3 1 0.500 0.250 0.850 1.0 P P4 1 0.000 0.750 0.637 1.0 P P5 1 0.000 0.250 0.363 1.0 O O6 1 0.729 0.750 0.035 1.0 O O7 1 0.729 0.250 0.965 1.0 O O8 1 0.271 0.250 0.965 1.0 O O9 1 0.271 0.750 0.035 1.0 O O10 1 0.000 0.942 0.747 1.0 O O11 1 0.000 0.058 0.253 1.0 O O12 1 0.000 0.558 0.747 1.0 O O13 1 0.000 0.442 0.253 1.0 [/CIF]

LiTi2Zn2(PO5)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.653 _cell_length_b 7.648 _cell_length_c 8.054 _cell_angle_alpha 90.424 _cell_angle_beta 42.334 _cell_angle_gamma 108.690 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTi2Zn2(PO5)2 _chemical_formula_sum 'Li1 Ti2 Zn2 P2 O10' _cell_volume 207.292 _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 0.101 0.893 0.225 1.0 Ti Ti1 1 0.479 0.490 0.512 1.0 Ti Ti2 1 0.492 0.004 0.500 1.0 Zn Zn3 1 0.368 0.273 0.264 1.0 Zn Zn4 1 0.595 0.717 0.760 1.0 P P5 1 0.559 0.273 0.832 1.0 P P6 1 0.470 0.730 0.153 1.0 O O7 1 0.673 0.143 0.660 1.0 O O8 1 0.515 0.433 0.754 1.0 O O9 1 0.372 0.873 0.307 1.0 O O10 1 0.471 0.563 0.257 1.0 O O11 1 0.152 0.649 0.172 1.0 O O12 1 0.862 0.838 0.847 1.0 O O13 1 0.852 0.365 0.830 1.0 O O14 1 0.157 0.143 0.138 1.0 O O15 1 0.555 0.766 0.551 1.0 O O16 1 0.484 0.245 0.433 1.0 [/CIF]

Ca2PbAu

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.352 _cell_length_b 5.352 _cell_length_c 5.352 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2PbAu _chemical_formula_sum 'Ca2 Pb1 Au1' _cell_volume 108.385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.750 0.750 0.750 1.0 Ca Ca1 1 0.250 0.250 0.250 1.0 Pb Pb2 1 0.000 0.000 0.000 1.0 Au Au3 1 0.500 0.500 0.500 1.0 [/CIF]

ScHg3

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.430 _cell_length_b 6.430 _cell_length_c 4.835 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScHg3 _chemical_formula_sum 'Sc2 Hg6' _cell_volume 173.099 _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 0.667 0.333 0.750 1.0 Sc Sc1 1 0.333 0.667 0.250 1.0 Hg Hg2 1 0.661 0.831 0.750 1.0 Hg Hg3 1 0.339 0.169 0.250 1.0 Hg Hg4 1 0.831 0.169 0.250 1.0 Hg Hg5 1 0.169 0.339 0.750 1.0 Hg Hg6 1 0.169 0.831 0.750 1.0 Hg Hg7 1 0.831 0.661 0.250 1.0 [/CIF]

SmInCu

P-62m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.515 _cell_length_b 7.515 _cell_length_c 4.018 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmInCu _chemical_formula_sum 'Sm3 In3 Cu3' _cell_volume 196.504 _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 Sm Sm0 1 0.413 0.413 0.500 1.0 Sm Sm1 1 0.587 0.000 0.500 1.0 Sm Sm2 1 0.000 0.587 0.500 1.0 In In3 1 0.751 0.751 0.000 1.0 In In4 1 0.249 0.000 0.000 1.0 In In5 1 0.000 0.249 0.000 1.0 Cu Cu6 1 0.667 0.333 0.000 1.0 Cu Cu7 1 0.333 0.667 0.000 1.0 Cu Cu8 1 0.000 0.000 0.500 1.0 [/CIF]

LaNdHg2

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.451 _cell_length_b 5.451 _cell_length_c 5.451 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNdHg2 _chemical_formula_sum 'La1 Nd1 Hg2' _cell_volume 114.515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.250 0.250 0.250 1.0 Nd Nd1 1 0.750 0.750 0.750 1.0 Hg Hg2 1 0.000 0.000 0.000 1.0 Hg Hg3 1 0.500 0.500 0.500 1.0 [/CIF]

Mg2Fe3WS8

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.218 _cell_length_b 7.198 _cell_length_c 7.221 _cell_angle_alpha 60.007 _cell_angle_beta 60.101 _cell_angle_gamma 60.017 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Fe3WS8 _chemical_formula_sum 'Mg2 Fe3 W1 S8' _cell_volume 265.562 _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 0.870 0.888 0.871 1.0 Mg Mg1 1 0.130 0.112 0.129 1.0 Fe Fe2 1 0.500 0.500 0.500 1.0 Fe Fe3 1 0.500 0.500 0.000 1.0 Fe Fe4 1 1.000 0.500 0.500 1.0 W W5 1 0.500 1.000 0.500 1.0 S S6 1 0.737 0.748 0.737 1.0 S S7 1 0.263 0.253 0.722 1.0 S S8 1 0.266 0.703 0.266 1.0 S S9 1 0.722 0.253 0.263 1.0 S S10 1 0.734 0.297 0.734 1.0 S S11 1 0.278 0.747 0.737 1.0 S S12 1 0.263 0.252 0.263 1.0 S S13 1 0.737 0.747 0.278 1.0 [/CIF]

CsSn2Cl5

I4/mcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.186 _cell_length_b 8.186 _cell_length_c 9.570 _cell_angle_alpha 115.317 _cell_angle_beta 115.320 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSn2Cl5 _chemical_formula_sum 'Cs2 Sn4 Cl10' _cell_volume 510.760 _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 Cs Cs0 1 0.250 0.250 0.500 1.0 Cs Cs1 1 0.750 0.750 0.500 1.0 Sn Sn2 1 0.683 0.183 0.000 1.0 Sn Sn3 1 0.817 0.683 0.000 1.0 Sn Sn4 1 0.183 0.317 1.000 1.0 Sn Sn5 1 0.317 0.817 1.000 1.0 Cl Cl6 1 0.957 0.457 0.246 1.0 Cl Cl7 1 0.711 0.211 0.754 1.0 Cl Cl8 1 0.043 0.543 0.754 1.0 Cl Cl9 1 0.211 0.043 0.754 1.0 Cl Cl10 1 0.543 0.711 0.754 1.0 Cl Cl11 1 0.789 0.957 0.246 1.0 Cl Cl12 1 0.500 0.500 0.000 1.0 Cl Cl13 1 0.000 0.000 0.000 1.0 Cl Cl14 1 0.289 0.789 0.246 1.0 Cl Cl15 1 0.457 0.289 0.246 1.0 [/CIF]

SnH16C4(NO4)3

P2_12_12_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.100 _cell_length_b 11.575 _cell_length_c 16.086 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnH16C4(NO4)3 _chemical_formula_sum 'Sn4 H64 C16 N12 O48' _cell_volume 1508.213 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.543 0.038 0.241 1.0 Sn Sn1 1 0.043 0.462 0.759 1.0 Sn Sn2 1 0.457 0.538 0.259 1.0 Sn Sn3 1 0.957 0.962 0.741 1.0 H H4 1 0.488 0.078 0.011 1.0 H H5 1 0.988 0.422 0.989 1.0 H H6 1 0.512 0.578 0.489 1.0 H H7 1 0.012 0.922 0.511 1.0 H H8 1 0.406 0.108 0.925 1.0 H H9 1 0.906 0.392 0.075 1.0 H H10 1 0.594 0.608 0.575 1.0 H H11 1 0.094 0.892 0.425 1.0 H H12 1 0.158 0.960 0.166 1.0 H H13 1 0.658 0.540 0.834 1.0 H H14 1 0.842 0.460 0.334 1.0 H H15 1 0.342 0.040 0.666 1.0 H H16 1 0.963 0.965 0.168 1.0 H H17 1 0.463 0.535 0.832 1.0 H H18 1 0.037 0.465 0.332 1.0 H H19 1 0.537 0.035 0.668 1.0 H H20 1 0.962 0.096 0.421 1.0 H H21 1 0.462 0.404 0.579 1.0 H H22 1 0.038 0.596 0.079 1.0 H H23 1 0.538 0.904 0.921 1.0 H H24 1 0.025 0.234 0.405 1.0 H H25 1 0.525 0.266 0.595 1.0 H H26 1 0.975 0.734 0.095 1.0 H H27 1 0.475 0.766 0.905 1.0 H H28 1 0.834 0.207 0.445 1.0 H H29 1 0.334 0.293 0.555 1.0 H H30 1 0.166 0.707 0.055 1.0 H H31 1 0.666 0.793 0.945 1.0 H H32 1 0.869 0.177 0.345 1.0 H H33 1 0.369 0.323 0.655 1.0 H H34 1 0.131 0.677 0.155 1.0 H H35 1 0.631 0.823 0.845 1.0 H H36 1 0.101 0.286 0.159 1.0 H H37 1 0.601 0.214 0.841 1.0 H H38 1 0.899 0.786 0.341 1.0 H H39 1 0.399 0.714 0.659 1.0 H H40 1 0.270 0.205 0.172 1.0 H H41 1 0.770 0.295 0.828 1.0 H H42 1 0.730 0.705 0.328 1.0 H H43 1 0.230 0.795 0.672 1.0 H H44 1 0.292 0.346 0.140 1.0 H H45 1 0.792 0.154 0.860 1.0 H H46 1 0.708 0.846 0.360 1.0 H H47 1 0.208 0.654 0.640 1.0 H H48 1 0.207 0.248 0.073 1.0 H H49 1 0.707 0.252 0.927 1.0 H H50 1 0.793 0.748 0.427 1.0 H H51 1 0.293 0.752 0.573 1.0 H H52 1 0.258 0.023 0.468 1.0 H H53 1 0.758 0.477 0.532 1.0 H H54 1 0.742 0.523 0.032 1.0 H H55 1 0.242 0.977 0.968 1.0 H H56 1 0.425 0.052 0.525 1.0 H H57 1 0.925 0.448 0.475 1.0 H H58 1 0.575 0.552 0.975 1.0 H H59 1 0.075 0.948 0.025 1.0 H H60 1 0.451 0.022 0.420 1.0 H H61 1 0.951 0.478 0.580 1.0 H H62 1 0.549 0.522 0.080 1.0 H H63 1 0.049 0.978 0.920 1.0 H H64 1 0.358 0.148 0.452 1.0 H H65 1 0.858 0.352 0.548 1.0 H H66 1 0.642 0.648 0.048 1.0 H H67 1 0.142 0.852 0.952 1.0 C C68 1 0.776 0.229 0.188 1.0 C C69 1 0.276 0.271 0.812 1.0 C C70 1 0.224 0.729 0.312 1.0 C C71 1 0.724 0.771 0.688 1.0 C C72 1 0.676 0.206 0.107 1.0 C C73 1 0.176 0.294 0.893 1.0 C C74 1 0.324 0.706 0.393 1.0 C C75 1 0.824 0.794 0.607 1.0 C C76 1 0.483 0.847 0.122 1.0 C C77 1 0.983 0.653 0.878 1.0 C C78 1 0.517 0.347 0.378 1.0 C C79 1 0.017 0.153 0.622 1.0 C C80 1 0.674 0.855 0.129 1.0 C C81 1 0.174 0.645 0.871 1.0 C C82 1 0.326 0.355 0.371 1.0 C C83 1 0.826 0.145 0.629 1.0 N N84 1 0.923 0.179 0.404 1.0 N N85 1 0.423 0.321 0.596 1.0 N N86 1 0.077 0.679 0.096 1.0 N N87 1 0.577 0.821 0.904 1.0 N N88 1 0.218 0.271 0.135 1.0 N N89 1 0.718 0.229 0.865 1.0 N N90 1 0.782 0.771 0.365 1.0 N N91 1 0.282 0.729 0.635 1.0 N N92 1 0.373 0.061 0.466 1.0 N N93 1 0.873 0.439 0.534 1.0 N N94 1 0.627 0.561 0.034 1.0 N N95 1 0.127 0.939 0.966 1.0 O O96 1 0.571 0.964 0.350 1.0 O O97 1 0.071 0.536 0.650 1.0 O O98 1 0.429 0.464 0.150 1.0 O O99 1 0.929 0.036 0.850 1.0 O O100 1 0.738 0.165 0.252 1.0 O O101 1 0.238 0.335 0.748 1.0 O O102 1 0.262 0.665 0.248 1.0 O O103 1 0.762 0.835 0.752 1.0 O O104 1 0.566 0.125 0.113 1.0 O O105 1 0.066 0.375 0.887 1.0 O O106 1 0.434 0.625 0.387 1.0 O O107 1 0.934 0.875 0.613 1.0 O O108 1 0.886 0.303 0.188 1.0 O O109 1 0.386 0.197 0.812 1.0 O O110 1 0.114 0.803 0.312 1.0 O O111 1 0.614 0.697 0.688 1.0 O O112 1 0.710 0.264 0.045 1.0 O O113 1 0.210 0.236 0.955 1.0 O O114 1 0.290 0.764 0.455 1.0 O O115 1 0.790 0.736 0.545 1.0 O O116 1 0.348 0.142 0.260 1.0 O O117 1 0.848 0.358 0.740 1.0 O O118 1 0.652 0.642 0.240 1.0 O O119 1 0.152 0.858 0.760 1.0 O O120 1 0.400 0.915 0.172 1.0 O O121 1 0.900 0.585 0.828 1.0 O O122 1 0.600 0.415 0.328 1.0 O O123 1 0.100 0.085 0.672 1.0 O O124 1 0.731 0.928 0.183 1.0 O O125 1 0.231 0.572 0.817 1.0 O O126 1 0.269 0.428 0.317 1.0 O O127 1 0.769 0.072 0.683 1.0 O O128 1 0.421 0.780 0.072 1.0 O O129 1 0.921 0.720 0.928 1.0 O O130 1 0.579 0.280 0.428 1.0 O O131 1 0.079 0.220 0.572 1.0 O O132 1 0.759 0.794 0.082 1.0 O O133 1 0.259 0.706 0.918 1.0 O O134 1 0.241 0.294 0.418 1.0 O O135 1 0.741 0.206 0.582 1.0 O O136 1 0.451 0.043 0.958 1.0 O O137 1 0.951 0.457 0.042 1.0 O O138 1 0.549 0.543 0.542 1.0 O O139 1 0.049 0.957 0.458 1.0 O O140 1 0.061 0.990 0.137 1.0 O O141 1 0.561 0.510 0.863 1.0 O O142 1 0.939 0.490 0.363 1.0 O O143 1 0.439 0.010 0.637 1.0 [/CIF]

Gd2(MoO4)3

Pba2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.636 _cell_length_b 10.643 _cell_length_c 10.820 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2(MoO4)3 _chemical_formula_sum 'Gd8 Mo12 O48' _cell_volume 1224.846 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.003 0.811 0.762 1.0 Gd Gd1 1 0.997 0.189 0.762 1.0 Gd Gd2 1 0.503 0.689 0.762 1.0 Gd Gd3 1 0.497 0.311 0.762 1.0 Gd Gd4 1 0.311 0.997 0.236 1.0 Gd Gd5 1 0.689 0.003 0.236 1.0 Gd Gd6 1 0.811 0.503 0.236 1.0 Gd Gd7 1 0.189 0.497 0.236 1.0 Mo Mo8 1 0.754 0.755 0.499 1.0 Mo Mo9 1 0.246 0.245 0.499 1.0 Mo Mo10 1 0.254 0.745 0.499 1.0 Mo Mo11 1 0.746 0.255 0.499 1.0 Mo Mo12 1 0.998 0.793 0.143 1.0 Mo Mo13 1 0.002 0.207 0.143 1.0 Mo Mo14 1 0.498 0.707 0.143 1.0 Mo Mo15 1 0.502 0.293 0.143 1.0 Mo Mo16 1 0.293 0.994 0.855 1.0 Mo Mo17 1 0.707 0.006 0.855 1.0 Mo Mo18 1 0.793 0.506 0.855 1.0 Mo Mo19 1 0.207 0.494 0.855 1.0 O O20 1 0.504 0.873 0.191 1.0 O O21 1 0.496 0.127 0.191 1.0 O O22 1 0.004 0.627 0.191 1.0 O O23 1 0.996 0.373 0.191 1.0 O O24 1 0.373 0.502 0.808 1.0 O O25 1 0.627 0.498 0.808 1.0 O O26 1 0.873 0.998 0.808 1.0 O O27 1 0.127 0.002 0.808 1.0 O O28 1 0.011 0.804 0.979 1.0 O O29 1 0.989 0.196 0.979 1.0 O O30 1 0.511 0.696 0.979 1.0 O O31 1 0.489 0.304 0.979 1.0 O O32 1 0.196 0.492 0.020 1.0 O O33 1 0.804 0.508 0.020 1.0 O O34 1 0.696 0.008 0.020 1.0 O O35 1 0.304 0.992 0.020 1.0 O O36 1 0.323 0.862 0.400 1.0 O O37 1 0.373 0.676 0.594 1.0 O O38 1 0.873 0.824 0.594 1.0 O O39 1 0.127 0.176 0.594 1.0 O O40 1 0.375 0.376 0.211 1.0 O O41 1 0.625 0.624 0.211 1.0 O O42 1 0.875 0.124 0.211 1.0 O O43 1 0.125 0.876 0.211 1.0 O O44 1 0.374 0.127 0.796 1.0 O O45 1 0.626 0.873 0.796 1.0 O O46 1 0.874 0.373 0.796 1.0 O O47 1 0.126 0.627 0.796 1.0 O O48 1 0.151 0.146 0.190 1.0 O O49 1 0.849 0.854 0.190 1.0 O O50 1 0.651 0.354 0.190 1.0 O O51 1 0.349 0.646 0.190 1.0 O O52 1 0.144 0.350 0.798 1.0 O O53 1 0.856 0.650 0.798 1.0 O O54 1 0.644 0.150 0.798 1.0 O O55 1 0.356 0.850 0.798 1.0 O O56 1 0.362 0.316 0.597 1.0 O O57 1 0.638 0.684 0.597 1.0 O O58 1 0.862 0.184 0.597 1.0 O O59 1 0.138 0.816 0.597 1.0 O O60 1 0.317 0.127 0.404 1.0 O O61 1 0.683 0.873 0.404 1.0 O O62 1 0.817 0.373 0.404 1.0 O O63 1 0.183 0.627 0.404 1.0 O O64 1 0.177 0.362 0.400 1.0 O O65 1 0.823 0.638 0.400 1.0 O O66 1 0.677 0.138 0.400 1.0 O O67 1 0.627 0.324 0.594 1.0 [/CIF]

Sm5Rh4

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.431 _cell_length_b 7.583 _cell_length_c 14.717 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm5Rh4 _chemical_formula_sum 'Sm20 Rh16' _cell_volume 829.268 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.339 0.831 0.878 1.0 Sm Sm1 1 0.839 0.669 0.622 1.0 Sm Sm2 1 0.661 0.169 0.378 1.0 Sm Sm3 1 0.161 0.331 0.122 1.0 Sm Sm4 1 0.661 0.169 0.122 1.0 Sm Sm5 1 0.161 0.331 0.378 1.0 Sm Sm6 1 0.339 0.831 0.622 1.0 Sm Sm7 1 0.839 0.669 0.878 1.0 Sm Sm8 1 0.490 0.320 0.908 1.0 Sm Sm9 1 0.990 0.180 0.592 1.0 Sm Sm10 1 0.510 0.680 0.408 1.0 Sm Sm11 1 0.010 0.820 0.092 1.0 Sm Sm12 1 0.510 0.680 0.092 1.0 Sm Sm13 1 0.010 0.820 0.408 1.0 Sm Sm14 1 0.490 0.320 0.592 1.0 Sm Sm15 1 0.990 0.180 0.908 1.0 Sm Sm16 1 0.177 0.487 0.750 1.0 Sm Sm17 1 0.677 0.013 0.750 1.0 Sm Sm18 1 0.823 0.513 0.250 1.0 Sm Sm19 1 0.323 0.987 0.250 1.0 Rh Rh20 1 0.321 0.033 0.039 1.0 Rh Rh21 1 0.821 0.467 0.461 1.0 Rh Rh22 1 0.679 0.967 0.539 1.0 Rh Rh23 1 0.179 0.533 0.961 1.0 Rh Rh24 1 0.679 0.967 0.961 1.0 Rh Rh25 1 0.179 0.533 0.539 1.0 Rh Rh26 1 0.321 0.033 0.461 1.0 Rh Rh27 1 0.821 0.467 0.039 1.0 Rh Rh28 1 0.544 0.600 0.750 1.0 Rh Rh29 1 0.044 0.900 0.750 1.0 Rh Rh30 1 0.456 0.400 0.250 1.0 Rh Rh31 1 0.956 0.100 0.250 1.0 Rh Rh32 1 0.304 0.146 0.750 1.0 Rh Rh33 1 0.804 0.354 0.750 1.0 Rh Rh34 1 0.696 0.854 0.250 1.0 Rh Rh35 1 0.196 0.646 0.250 1.0 [/CIF]

LiAsH20(C2O)4

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.202 _cell_length_b 8.202 _cell_length_c 12.867 _cell_angle_alpha 77.048 _cell_angle_beta 77.048 _cell_angle_gamma 60.799 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAsH20(C2O)4 _chemical_formula_sum 'Li2 As2 H40 C16 O8' _cell_volume 729.580 _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 0.064 0.936 0.750 1.0 Li Li1 1 0.936 0.064 0.250 1.0 As As2 1 0.732 0.268 0.750 1.0 As As3 1 0.268 0.732 0.250 1.0 H H4 1 0.230 0.699 0.488 1.0 H H5 1 0.301 0.770 0.012 1.0 H H6 1 0.770 0.301 0.512 1.0 H H7 1 0.699 0.230 0.988 1.0 H H8 1 0.298 0.557 0.615 1.0 H H9 1 0.443 0.702 0.885 1.0 H H10 1 0.702 0.443 0.385 1.0 H H11 1 0.557 0.298 0.115 1.0 H H12 1 0.427 0.924 0.593 1.0 H H13 1 0.076 0.573 0.907 1.0 H H14 1 0.573 0.076 0.407 1.0 H H15 1 0.924 0.427 0.093 1.0 H H16 1 0.515 0.672 0.612 1.0 H H17 1 0.328 0.485 0.888 1.0 H H18 1 0.485 0.328 0.388 1.0 H H19 1 0.672 0.515 0.112 1.0 H H20 1 0.448 0.807 0.483 1.0 H H21 1 0.193 0.552 0.017 1.0 H H22 1 0.552 0.193 0.517 1.0 H H23 1 0.807 0.448 0.983 1.0 H H24 1 0.977 0.617 0.601 1.0 H H25 1 0.383 0.023 0.899 1.0 H H26 1 0.023 0.383 0.399 1.0 H H27 1 0.617 0.977 0.101 1.0 H H28 1 0.898 0.866 0.570 1.0 H H29 1 0.134 0.102 0.930 1.0 H H30 1 0.102 0.134 0.430 1.0 H H31 1 0.866 0.898 0.070 1.0 H H32 1 0.744 0.798 0.852 1.0 H H33 1 0.202 0.256 0.648 1.0 H H34 1 0.256 0.202 0.148 1.0 H H35 1 0.798 0.744 0.352 1.0 H H36 1 0.666 0.912 0.724 1.0 H H37 1 0.088 0.334 0.776 1.0 H H38 1 0.334 0.088 0.276 1.0 H H39 1 0.912 0.666 0.224 1.0 H H40 1 0.750 0.661 0.758 1.0 H H41 1 0.339 0.250 0.742 1.0 H H42 1 0.250 0.339 0.242 1.0 H H43 1 0.661 0.750 0.258 1.0 C C44 1 0.200 0.696 0.577 1.0 C C45 1 0.304 0.800 0.923 1.0 C C46 1 0.800 0.304 0.423 1.0 C C47 1 0.696 0.200 0.077 1.0 C C48 1 0.416 0.809 0.572 1.0 C C49 1 0.191 0.584 0.928 1.0 C C50 1 0.584 0.191 0.428 1.0 C C51 1 0.809 0.416 0.072 1.0 C C52 1 0.997 0.734 0.614 1.0 C C53 1 0.266 0.003 0.886 1.0 C C54 1 0.003 0.266 0.386 1.0 C C55 1 0.734 0.997 0.114 1.0 C C56 1 0.768 0.782 0.767 1.0 C C57 1 0.218 0.232 0.733 1.0 C C58 1 0.232 0.218 0.233 1.0 C C59 1 0.782 0.768 0.267 1.0 O O60 1 0.225 0.839 0.606 1.0 O O61 1 0.161 0.775 0.894 1.0 O O62 1 0.775 0.161 0.394 1.0 O O63 1 0.839 0.225 0.106 1.0 O O64 1 0.957 0.750 0.727 1.0 O O65 1 0.250 0.043 0.773 1.0 O O66 1 0.043 0.250 0.273 1.0 O O67 1 0.750 0.957 0.227 1.0 [/CIF]

Mg14VCu

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.260 _cell_length_b 6.272 _cell_length_c 9.993 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.067 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14VCu _chemical_formula_sum 'Mg14 V1 Cu1' _cell_volume 339.561 _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 0.169 0.334 0.625 1.0 Mg Mg1 1 0.170 0.835 0.625 1.0 Mg Mg2 1 0.669 0.339 0.125 1.0 Mg Mg3 1 0.665 0.332 0.625 1.0 Mg Mg4 1 0.669 0.830 0.125 1.0 Mg Mg5 1 0.665 0.833 0.625 1.0 Mg Mg6 1 0.326 0.164 0.360 1.0 Mg Mg7 1 0.326 0.164 0.890 1.0 Mg Mg8 1 0.326 0.662 0.360 1.0 Mg Mg9 1 0.326 0.662 0.890 1.0 Mg Mg10 1 0.840 0.170 0.366 1.0 Mg Mg11 1 0.840 0.170 0.884 1.0 Mg Mg12 1 0.840 0.670 0.372 1.0 Mg Mg13 1 0.840 0.670 0.878 1.0 V V14 1 0.163 0.831 0.125 1.0 Cu Cu15 1 0.168 0.334 0.125 1.0 [/CIF]

Cs3As

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.584 _cell_length_b 8.584 _cell_length_c 5.856 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3As _chemical_formula_sum 'Cs6 As2' _cell_volume 373.631 _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 Cs Cs0 1 0.185 0.370 0.250 1.0 Cs Cs1 1 0.630 0.815 0.250 1.0 Cs Cs2 1 0.185 0.815 0.250 1.0 Cs Cs3 1 0.815 0.630 0.750 1.0 Cs Cs4 1 0.370 0.185 0.750 1.0 Cs Cs5 1 0.815 0.185 0.750 1.0 As As6 1 0.333 0.667 0.750 1.0 As As7 1 0.667 0.333 0.250 1.0 [/CIF]

Na12Ca2Nb4(SiO4)9

P3c1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.284 _cell_length_b 9.284 _cell_length_c 22.531 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na12Ca2Nb4(SiO4)9 _chemical_formula_sum 'Na24 Ca4 Nb8 Si18 O72' _cell_volume 1681.826 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.647 0.025 0.243 1.0 Na Na1 1 0.378 0.353 0.243 1.0 Na Na2 1 0.975 0.622 0.243 1.0 Na Na3 1 0.647 0.622 0.743 1.0 Na Na4 1 0.975 0.353 0.743 1.0 Na Na5 1 0.378 0.025 0.743 1.0 Na Na6 1 0.315 0.336 0.588 1.0 Na Na7 1 0.020 0.685 0.588 1.0 Na Na8 1 0.664 0.980 0.588 1.0 Na Na9 1 0.315 0.980 0.088 1.0 Na Na10 1 0.664 0.685 0.088 1.0 Na Na11 1 0.020 0.336 0.088 1.0 Na Na12 1 0.963 0.682 0.908 1.0 Na Na13 1 0.719 0.037 0.908 1.0 Na Na14 1 0.318 0.281 0.908 1.0 Na Na15 1 0.963 0.281 0.408 1.0 Na Na16 1 0.318 0.037 0.408 1.0 Na Na17 1 0.719 0.682 0.408 1.0 Na Na18 1 0.000 0.000 0.497 1.0 Na Na19 1 0.000 0.000 0.997 1.0 Na Na20 1 0.667 0.333 0.819 1.0 Na Na21 1 0.667 0.333 0.319 1.0 Na Na22 1 0.333 0.667 0.169 1.0 Na Na23 1 0.333 0.667 0.669 1.0 Ca Ca24 1 0.000 0.000 0.354 1.0 Ca Ca25 1 0.000 0.000 0.854 1.0 Ca Ca26 1 0.667 0.333 0.678 1.0 Ca Ca27 1 0.667 0.333 0.178 1.0 Nb Nb28 1 0.000 0.000 0.651 1.0 Nb Nb29 1 0.000 0.000 0.151 1.0 Nb Nb30 1 0.667 0.333 0.981 1.0 Nb Nb31 1 0.667 0.333 0.481 1.0 Nb Nb32 1 0.333 0.667 0.018 1.0 Nb Nb33 1 0.333 0.667 0.518 1.0 Nb Nb34 1 0.333 0.667 0.311 1.0 Nb Nb35 1 0.333 0.667 0.811 1.0 Si Si36 1 0.296 0.994 0.254 1.0 Si Si37 1 0.698 0.704 0.254 1.0 Si Si38 1 0.006 0.302 0.254 1.0 Si Si39 1 0.296 0.302 0.754 1.0 Si Si40 1 0.006 0.704 0.754 1.0 Si Si41 1 0.698 0.994 0.754 1.0 Si Si42 1 0.970 0.332 0.584 1.0 Si Si43 1 0.362 0.030 0.584 1.0 Si Si44 1 0.668 0.638 0.584 1.0 Si Si45 1 0.970 0.638 0.084 1.0 Si Si46 1 0.668 0.030 0.084 1.0 Si Si47 1 0.362 0.332 0.084 1.0 Si Si48 1 0.615 0.651 0.917 1.0 Si Si49 1 0.037 0.385 0.917 1.0 Si Si50 1 0.349 0.963 0.917 1.0 Si Si51 1 0.615 0.963 0.417 1.0 Si Si52 1 0.349 0.385 0.417 1.0 Si Si53 1 0.037 0.651 0.417 1.0 O O54 1 0.221 0.018 0.314 1.0 O O55 1 0.797 0.779 0.314 1.0 O O56 1 0.982 0.203 0.314 1.0 O O57 1 0.221 0.203 0.814 1.0 O O58 1 0.982 0.779 0.814 1.0 O O59 1 0.797 0.018 0.814 1.0 O O60 1 0.811 0.979 0.696 1.0 O O61 1 0.168 0.189 0.696 1.0 O O62 1 0.021 0.832 0.696 1.0 O O63 1 0.811 0.832 0.196 1.0 O O64 1 0.021 0.189 0.196 1.0 O O65 1 0.168 0.979 0.196 1.0 O O66 1 0.917 0.390 0.642 1.0 O O67 1 0.473 0.083 0.642 1.0 O O68 1 0.610 0.527 0.642 1.0 O O69 1 0.917 0.527 0.142 1.0 O O70 1 0.610 0.083 0.142 1.0 O O71 1 0.473 0.390 0.142 1.0 O O72 1 0.472 0.308 0.028 1.0 O O73 1 0.835 0.528 0.028 1.0 O O74 1 0.692 0.165 0.028 1.0 O O75 1 0.472 0.165 0.528 1.0 O O76 1 0.692 0.528 0.528 1.0 O O77 1 0.835 0.308 0.528 1.0 O O78 1 0.499 0.645 0.974 1.0 O O79 1 0.145 0.501 0.974 1.0 O O80 1 0.355 0.855 0.974 1.0 O O81 1 0.499 0.855 0.474 1.0 O O82 1 0.355 0.501 0.474 1.0 O O83 1 0.145 0.645 0.474 1.0 O O84 1 0.137 0.637 0.358 1.0 O O85 1 0.500 0.863 0.358 1.0 O O86 1 0.363 0.500 0.358 1.0 O O87 1 0.137 0.500 0.858 1.0 O O88 1 0.363 0.863 0.858 1.0 O O89 1 0.500 0.637 0.858 1.0 O O90 1 0.019 0.814 0.423 1.0 O O91 1 0.795 0.981 0.423 1.0 O O92 1 0.186 0.205 0.423 1.0 O O93 1 0.019 0.205 0.923 1.0 O O94 1 0.186 0.981 0.923 1.0 O O95 1 0.795 0.814 0.923 1.0 O O96 1 0.970 0.154 0.589 1.0 O O97 1 0.185 0.030 0.589 1.0 O O98 1 0.846 0.815 0.589 1.0 O O99 1 0.970 0.815 0.089 1.0 O O100 1 0.846 0.030 0.089 1.0 O O101 1 0.185 0.154 0.089 1.0 O O102 1 0.667 0.147 0.745 1.0 O O103 1 0.480 0.333 0.745 1.0 O O104 1 0.853 0.520 0.745 1.0 O O105 1 0.667 0.520 0.245 1.0 O O106 1 0.853 0.333 0.245 1.0 O O107 1 0.480 0.147 0.245 1.0 O O108 1 0.624 0.477 0.921 1.0 O O109 1 0.853 0.376 0.921 1.0 O O110 1 0.523 0.147 0.921 1.0 O O111 1 0.624 0.147 0.421 1.0 O O112 1 0.523 0.376 0.421 1.0 O O113 1 0.853 0.477 0.421 1.0 O O114 1 0.313 0.479 0.072 1.0 O O115 1 0.166 0.687 0.072 1.0 O O116 1 0.521 0.834 0.072 1.0 O O117 1 0.313 0.834 0.572 1.0 O O118 1 0.521 0.687 0.572 1.0 O O119 1 0.166 0.479 0.572 1.0 O O120 1 0.287 0.809 0.252 1.0 O O121 1 0.521 0.713 0.252 1.0 O O122 1 0.191 0.479 0.252 1.0 O O123 1 0.287 0.479 0.752 1.0 O O124 1 0.191 0.713 0.752 1.0 O O125 1 0.521 0.809 0.752 1.0 [/CIF]

GaHgO2

R-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.048 _cell_length_b 7.048 _cell_length_c 7.048 _cell_angle_alpha 24.958 _cell_angle_beta 24.958 _cell_angle_gamma 24.958 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaHgO2 _chemical_formula_sum 'Ga1 Hg1 O2' _cell_volume 54.824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.500 0.500 0.500 1.0 Hg Hg1 1 0.000 0.000 0.000 1.0 O O2 1 0.117 0.117 0.117 1.0 O O3 1 0.883 0.883 0.883 1.0 [/CIF]

Hf2N2O

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.638 _cell_length_b 8.674 _cell_length_c 8.693 _cell_angle_alpha 109.392 _cell_angle_beta 109.483 _cell_angle_gamma 109.376 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2N2O _chemical_formula_sum 'Hf16 N16 O8' _cell_volume 502.381 _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 Hf Hf0 1 0.998 0.009 0.500 1.0 Hf Hf1 1 0.252 0.708 0.465 1.0 Hf Hf2 1 0.779 0.531 0.252 1.0 Hf Hf3 1 0.285 0.042 0.249 1.0 Hf Hf4 1 0.740 0.786 0.034 1.0 Hf Hf5 1 0.032 0.260 0.284 1.0 Hf Hf6 1 0.534 0.253 0.784 1.0 Hf Hf7 1 0.967 0.742 0.715 1.0 Hf Hf8 1 0.003 0.490 0.995 1.0 Hf Hf9 1 0.500 1.000 0.002 1.0 Hf Hf10 1 0.467 0.742 0.213 1.0 Hf Hf11 1 0.490 0.490 0.489 1.0 Hf Hf12 1 0.258 0.216 0.967 1.0 Hf Hf13 1 0.215 0.463 0.750 1.0 Hf Hf14 1 0.716 0.969 0.751 1.0 Hf Hf15 1 0.755 0.292 0.542 1.0 N N16 1 0.732 0.761 0.271 1.0 N N17 1 0.228 0.955 0.965 1.0 N N18 1 0.538 0.273 0.044 1.0 N N19 1 0.512 0.745 0.471 1.0 N N20 1 0.990 0.465 0.231 1.0 N N21 1 0.268 0.232 0.724 1.0 N N22 1 0.487 0.258 0.531 1.0 N N23 1 0.258 0.271 0.228 1.0 N N24 1 0.775 0.226 0.768 1.0 N N25 1 0.774 0.041 0.031 1.0 N N26 1 0.467 0.729 0.955 1.0 N N27 1 0.241 0.467 0.018 1.0 N N28 1 0.010 0.544 0.775 1.0 N N29 1 0.731 0.494 0.457 1.0 N N30 1 0.274 0.517 0.549 1.0 N N31 1 0.946 0.219 0.481 1.0 O O32 1 0.958 0.002 0.730 1.0 O O33 1 0.039 0.984 0.266 1.0 O O34 1 0.451 0.965 0.728 1.0 O O35 1 0.057 0.782 0.524 1.0 O O36 1 0.748 0.729 0.778 1.0 O O37 1 0.757 0.535 0.977 1.0 O O38 1 0.541 0.032 0.269 1.0 O O39 1 0.226 0.777 0.236 1.0 [/CIF]

Sr4N3

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.009 _cell_length_b 6.402 _cell_length_c 6.598 _cell_angle_alpha 115.041 _cell_angle_beta 93.139 _cell_angle_gamma 90.576 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4N3 _chemical_formula_sum 'Sr4 N3' _cell_volume 153.095 _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 0.039 0.026 0.906 1.0 Sr Sr1 1 0.524 0.437 0.836 1.0 Sr Sr2 1 0.484 0.901 0.409 1.0 Sr Sr3 1 0.977 0.469 0.437 1.0 N N4 1 0.003 0.164 0.593 1.0 N N5 1 0.449 0.410 0.180 1.0 N N6 1 0.502 0.759 0.722 1.0 [/CIF]

VPNO5

Pnn2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.342 _cell_length_b 10.571 _cell_length_c 12.740 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPNO5 _chemical_formula_sum 'V8 P8 N8 O40' _cell_volume 854.092 _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 V V0 1 0.252 0.261 0.619 1.0 V V1 1 0.252 0.739 0.381 1.0 V V2 1 0.752 0.761 0.881 1.0 V V3 1 0.752 0.239 0.119 1.0 V V4 1 0.486 0.004 0.744 1.0 V V5 1 0.486 0.996 0.256 1.0 V V6 1 0.986 0.504 0.756 1.0 V V7 1 0.986 0.496 0.244 1.0 P P8 1 0.911 0.500 0.000 1.0 P P9 1 0.411 0.000 0.500 1.0 P P10 1 0.758 0.243 0.685 1.0 P P11 1 0.758 0.757 0.315 1.0 P P12 1 0.258 0.743 0.815 1.0 P P13 1 0.258 0.257 0.185 1.0 P P14 1 0.085 0.500 0.500 1.0 P P15 1 0.585 0.000 0.000 1.0 N N16 1 0.469 0.420 0.885 1.0 N N17 1 0.469 0.580 0.115 1.0 N N18 1 0.969 0.920 0.615 1.0 N N19 1 0.969 0.080 0.385 1.0 N N20 1 0.584 0.671 0.600 1.0 N N21 1 0.584 0.329 0.400 1.0 N N22 1 0.084 0.171 0.900 1.0 N N23 1 0.084 0.829 0.100 1.0 O O24 1 0.952 0.218 0.614 1.0 O O25 1 0.952 0.782 0.386 1.0 O O26 1 0.452 0.718 0.886 1.0 O O27 1 0.452 0.282 0.114 1.0 O O28 1 0.806 0.359 0.756 1.0 O O29 1 0.806 0.641 0.244 1.0 O O30 1 0.306 0.859 0.744 1.0 O O31 1 0.306 0.141 0.256 1.0 O O32 1 0.560 0.271 0.619 1.0 O O33 1 0.560 0.729 0.381 1.0 O O34 1 0.060 0.771 0.881 1.0 O O35 1 0.060 0.229 0.119 1.0 O O36 1 0.713 0.124 0.754 1.0 O O37 1 0.713 0.876 0.246 1.0 O O38 1 0.213 0.624 0.746 1.0 O O39 1 0.213 0.376 0.254 1.0 O O40 1 0.780 0.380 0.016 1.0 O O41 1 0.780 0.620 0.984 1.0 O O42 1 0.280 0.880 0.484 1.0 O O43 1 0.280 0.120 0.516 1.0 O O44 1 0.052 0.479 0.900 1.0 O O45 1 0.052 0.521 0.100 1.0 O O46 1 0.552 0.979 0.600 1.0 O O47 1 0.552 0.021 0.400 1.0 O O48 1 0.229 0.380 0.511 1.0 O O49 1 0.229 0.620 0.489 1.0 O O50 1 0.729 0.880 0.989 1.0 O O51 1 0.729 0.120 0.011 1.0 O O52 1 0.212 0.363 0.717 1.0 O O53 1 0.212 0.637 0.283 1.0 O O54 1 0.712 0.863 0.783 1.0 O O55 1 0.712 0.137 0.217 1.0 O O56 1 0.299 0.113 0.718 1.0 O O57 1 0.299 0.887 0.282 1.0 O O58 1 0.799 0.613 0.782 1.0 O O59 1 0.799 0.387 0.218 1.0 O O60 1 0.453 0.014 0.900 1.0 O O61 1 0.453 0.986 0.100 1.0 O O62 1 0.953 0.514 0.600 1.0 O O63 1 0.953 0.486 0.400 1.0 [/CIF]

LiCoSiO4

P6_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.885 _cell_length_b 9.885 _cell_length_c 24.168 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoSiO4 _chemical_formula_sum 'Li24 Co24 Si24 O96' _cell_volume 2044.948 _cell_formula_units_Z 24 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.023 0.974 0.695 1.0 Li Li1 1 0.035 0.584 0.035 1.0 Li Li2 1 0.059 0.456 0.192 1.0 Li Li3 1 0.052 0.475 0.848 1.0 Li Li4 1 0.397 0.941 0.859 1.0 Li Li5 1 0.423 0.948 0.514 1.0 Li Li6 1 0.026 0.049 0.029 1.0 Li Li7 1 0.049 0.023 0.862 1.0 Li Li8 1 0.549 0.965 0.702 1.0 Li Li9 1 0.416 0.451 0.369 1.0 Li Li10 1 0.525 0.577 0.181 1.0 Li Li11 1 0.544 0.603 0.525 1.0 Li Li12 1 0.456 0.397 0.025 1.0 Li Li13 1 0.475 0.423 0.681 1.0 Li Li14 1 0.584 0.549 0.869 1.0 Li Li15 1 0.451 0.035 0.202 1.0 Li Li16 1 0.951 0.977 0.362 1.0 Li Li17 1 0.974 0.951 0.529 1.0 Li Li18 1 0.577 0.052 0.014 1.0 Li Li19 1 0.603 0.059 0.359 1.0 Li Li20 1 0.948 0.525 0.348 1.0 Li Li21 1 0.941 0.544 0.692 1.0 Li Li22 1 0.965 0.416 0.535 1.0 Li Li23 1 0.977 0.026 0.195 1.0 Co Co24 1 0.098 0.820 0.271 1.0 Co Co25 1 0.081 0.752 0.917 1.0 Co Co26 1 0.116 0.743 0.593 1.0 Co Co27 1 0.305 0.666 0.755 1.0 Co Co28 1 0.334 0.639 0.088 1.0 Co Co29 1 0.361 0.695 0.421 1.0 Co Co30 1 0.180 0.278 0.604 1.0 Co Co31 1 0.257 0.374 0.926 1.0 Co Co32 1 0.248 0.329 0.250 1.0 Co Co33 1 0.626 0.884 0.260 1.0 Co Co34 1 0.671 0.919 0.583 1.0 Co Co35 1 0.278 0.098 0.438 1.0 Co Co36 1 0.722 0.902 0.938 1.0 Co Co37 1 0.329 0.081 0.083 1.0 Co Co38 1 0.374 0.116 0.760 1.0 Co Co39 1 0.752 0.671 0.750 1.0 Co Co40 1 0.743 0.626 0.426 1.0 Co Co41 1 0.820 0.722 0.104 1.0 Co Co42 1 0.639 0.305 0.921 1.0 Co Co43 1 0.666 0.361 0.588 1.0 Co Co44 1 0.695 0.334 0.255 1.0 Co Co45 1 0.884 0.257 0.093 1.0 Co Co46 1 0.919 0.248 0.417 1.0 Co Co47 1 0.902 0.180 0.771 1.0 Si Si48 1 0.086 0.784 0.788 1.0 Si Si49 1 0.075 0.750 0.467 1.0 Si Si50 1 0.136 0.771 0.142 1.0 Si Si51 1 0.278 0.645 0.297 1.0 Si Si52 1 0.366 0.722 0.963 1.0 Si Si53 1 0.355 0.634 0.630 1.0 Si Si54 1 0.229 0.365 0.475 1.0 Si Si55 1 0.216 0.302 0.122 1.0 Si Si56 1 0.250 0.325 0.800 1.0 Si Si57 1 0.635 0.864 0.808 1.0 Si Si58 1 0.675 0.925 0.133 1.0 Si Si59 1 0.698 0.914 0.455 1.0 Si Si60 1 0.302 0.086 0.955 1.0 Si Si61 1 0.325 0.075 0.633 1.0 Si Si62 1 0.365 0.136 0.308 1.0 Si Si63 1 0.750 0.675 0.300 1.0 Si Si64 1 0.784 0.698 0.622 1.0 Si Si65 1 0.771 0.635 0.975 1.0 Si Si66 1 0.645 0.366 0.130 1.0 Si Si67 1 0.634 0.278 0.463 1.0 Si Si68 1 0.722 0.355 0.797 1.0 Si Si69 1 0.864 0.229 0.642 1.0 Si Si70 1 0.925 0.250 0.967 1.0 Si Si71 1 0.914 0.216 0.288 1.0 O O72 1 0.023 0.762 0.090 1.0 O O73 1 0.099 0.928 0.471 1.0 O O74 1 0.020 0.677 0.845 1.0 O O75 1 0.134 0.963 0.926 1.0 O O76 1 0.039 0.750 0.199 1.0 O O77 1 0.010 0.661 0.526 1.0 O O78 1 0.237 0.953 0.807 1.0 O O79 1 0.129 0.672 0.306 1.0 O O80 1 0.125 0.680 0.745 1.0 O O81 1 0.296 0.945 0.585 1.0 O O82 1 0.302 0.940 0.138 1.0 O O83 1 0.175 0.628 0.135 1.0 O O84 1 0.249 0.771 0.457 1.0 O O85 1 0.188 0.609 0.608 1.0 O O86 1 0.060 0.362 0.472 1.0 O O87 1 0.277 0.768 0.916 1.0 O O88 1 0.055 0.351 0.918 1.0 O O89 1 0.047 0.284 0.140 1.0 O O90 1 0.037 0.171 0.259 1.0 O O91 1 0.072 0.171 0.805 1.0 O O92 1 0.266 0.676 0.021 1.0 O O93 1 0.232 0.509 0.249 1.0 O O94 1 0.324 0.590 0.355 1.0 O O95 1 0.229 0.478 0.790 1.0 O O96 1 0.410 0.734 0.688 1.0 O O97 1 0.421 0.812 0.275 1.0 O O98 1 0.453 0.825 0.802 1.0 O O99 1 0.320 0.444 0.078 1.0 O O100 1 0.328 0.457 0.640 1.0 O O101 1 0.372 0.547 0.468 1.0 O O102 1 0.250 0.289 0.532 1.0 O O103 1 0.391 0.579 0.942 1.0 O O104 1 0.491 0.723 0.583 1.0 O O105 1 0.543 0.871 0.973 1.0 O O106 1 0.556 0.875 0.411 1.0 O O107 1 0.171 0.134 0.093 1.0 O O108 1 0.238 0.261 0.423 1.0 O O109 1 0.323 0.344 0.178 1.0 O O110 1 0.171 0.099 0.638 1.0 O O111 1 0.339 0.348 0.860 1.0 O O112 1 0.522 0.751 0.124 1.0 O O113 1 0.284 0.237 0.973 1.0 O O114 1 0.652 0.990 0.193 1.0 O O115 1 0.351 0.296 0.752 1.0 O O116 1 0.362 0.302 0.305 1.0 O O117 1 0.656 0.980 0.512 1.0 O O118 1 0.711 0.961 0.865 1.0 O O119 1 0.261 0.023 0.256 1.0 O O120 1 0.739 0.977 0.756 1.0 O O121 1 0.289 0.039 0.365 1.0 O O122 1 0.344 0.020 0.012 1.0 O O123 1 0.638 0.698 0.805 1.0 O O124 1 0.649 0.704 0.252 1.0 O O125 1 0.348 0.010 0.693 1.0 O O126 1 0.716 0.763 0.473 1.0 O O127 1 0.478 0.249 0.624 1.0 O O128 1 0.661 0.652 0.360 1.0 O O129 1 0.829 0.901 0.138 1.0 O O130 1 0.677 0.656 0.678 1.0 O O131 1 0.762 0.739 0.923 1.0 O O132 1 0.829 0.866 0.593 1.0 O O133 1 0.444 0.125 0.911 1.0 O O134 1 0.457 0.129 0.473 1.0 O O135 1 0.509 0.277 0.083 1.0 O O136 1 0.609 0.421 0.442 1.0 O O137 1 0.750 0.711 0.032 1.0 O O138 1 0.628 0.453 0.968 1.0 O O139 1 0.672 0.543 0.140 1.0 O O140 1 0.680 0.556 0.578 1.0 O O141 1 0.547 0.175 0.302 1.0 O O142 1 0.579 0.188 0.775 1.0 O O143 1 0.590 0.266 0.188 1.0 O O144 1 0.771 0.522 0.290 1.0 O O145 1 0.676 0.410 0.855 1.0 O O146 1 0.768 0.491 0.749 1.0 O O147 1 0.734 0.324 0.521 1.0 O O148 1 0.928 0.829 0.305 1.0 O O149 1 0.963 0.829 0.759 1.0 O O150 1 0.953 0.716 0.640 1.0 O O151 1 0.945 0.649 0.418 1.0 O O152 1 0.723 0.232 0.416 1.0 O O153 1 0.940 0.638 0.972 1.0 O O154 1 0.812 0.391 0.108 1.0 O O155 1 0.751 0.229 0.957 1.0 O O156 1 0.825 0.372 0.635 1.0 O O157 1 0.698 0.060 0.638 1.0 O O158 1 0.704 0.055 0.085 1.0 O O159 1 0.875 0.320 0.245 1.0 O O160 1 0.871 0.328 0.806 1.0 O O161 1 0.763 0.047 0.307 1.0 O O162 1 0.990 0.339 0.026 1.0 O O163 1 0.961 0.250 0.699 1.0 O O164 1 0.866 0.037 0.426 1.0 O O165 1 0.980 0.323 0.345 1.0 O O166 1 0.901 0.072 0.971 1.0 O O167 1 0.977 0.238 0.590 1.0 [/CIF]

ScAlNi

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.113 _cell_length_b 5.113 _cell_length_c 8.186 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.219 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlNi _chemical_formula_sum 'Sc4 Al4 Ni4' _cell_volume 186.813 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.333 0.667 0.203 1.0 Sc Sc1 1 0.669 0.331 0.325 1.0 Sc Sc2 1 0.669 0.331 0.675 1.0 Sc Sc3 1 0.333 0.667 0.797 1.0 Al Al4 1 0.994 0.006 0.264 1.0 Al Al5 1 0.994 0.006 0.736 1.0 Al Al6 1 0.832 0.656 0.000 1.0 Al Al7 1 0.344 0.168 0.000 1.0 Ni Ni8 1 0.833 0.167 0.000 1.0 Ni Ni9 1 0.174 0.345 0.500 1.0 Ni Ni10 1 0.655 0.826 0.500 1.0 Ni Ni11 1 0.170 0.830 0.500 1.0 [/CIF]

Li7Mn4CoO12

Pm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.859 _cell_length_b 5.314 _cell_length_c 14.580 _cell_angle_alpha 87.647 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn4CoO12 _chemical_formula_sum 'Li7 Mn4 Co1 O12' _cell_volume 221.359 _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 0.162 0.159 1.0 Li Li1 1 0.500 0.501 0.501 1.0 Li Li2 1 0.500 0.838 0.841 1.0 Li Li3 1 0.000 0.660 0.157 1.0 Li Li4 1 0.000 0.001 0.502 1.0 Li Li5 1 0.000 0.339 0.841 1.0 Li Li6 1 0.500 0.500 1.000 1.0 Mn Mn7 1 0.000 0.001 0.999 1.0 Mn Mn8 1 0.000 0.668 0.668 1.0 Mn Mn9 1 0.000 0.331 0.332 1.0 Mn Mn10 1 0.500 0.830 0.334 1.0 Co Co11 1 0.500 0.169 0.667 1.0 O O12 1 0.500 0.849 0.075 1.0 O O13 1 0.500 0.190 0.411 1.0 O O14 1 0.500 0.517 0.743 1.0 O O15 1 0.000 0.293 0.074 1.0 O O16 1 0.000 0.686 0.412 1.0 O O17 1 0.000 0.021 0.738 1.0 O O18 1 0.500 0.479 0.256 1.0 O O19 1 0.500 0.813 0.590 1.0 O O20 1 0.500 0.151 0.924 1.0 O O21 1 0.000 0.977 0.259 1.0 O O22 1 0.000 0.315 0.592 1.0 O O23 1 0.000 0.709 0.924 1.0 [/CIF]

Li2TiV3O8

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.934 _cell_length_b 5.990 _cell_length_c 5.996 _cell_angle_alpha 119.405 _cell_angle_beta 90.884 _cell_angle_gamma 119.225 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2TiV3O8 _chemical_formula_sum 'Li2 Ti1 V3 O8' _cell_volume 152.637 _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 0.882 0.263 0.125 1.0 Li Li1 1 0.118 0.737 0.875 1.0 O O2 1 0.746 0.536 0.269 1.0 O O3 1 0.254 0.464 0.731 1.0 O O4 1 0.743 0.986 0.713 1.0 O O5 1 0.291 0.540 0.266 1.0 O O6 1 0.751 0.991 0.275 1.0 O O7 1 0.249 0.009 0.725 1.0 O O8 1 0.709 0.460 0.734 1.0 O O9 1 0.257 0.014 0.287 1.0 Ti Ti10 1 0.500 0.000 0.500 1.0 V V11 1 0.000 0.000 0.500 1.0 V V12 1 0.500 0.500 0.000 1.0 V V13 1 0.500 0.500 0.500 1.0 [/CIF]

U(GeRh)2

I4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.990 _cell_length_b 5.990 _cell_length_c 5.990 _cell_angle_alpha 139.920 _cell_angle_beta 139.920 _cell_angle_gamma 57.975 _symmetry_Int_Tables_number 1 _chemical_formula_structural U(GeRh)2 _chemical_formula_sum 'U1 Ge2 Rh2' _cell_volume 88.319 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.000 0.000 0.000 1.0 Ge Ge1 1 0.382 0.382 0.000 1.0 Ge Ge2 1 0.618 0.618 0.000 1.0 Rh Rh3 1 0.750 0.250 0.500 1.0 Rh Rh4 1 0.250 0.750 0.500 1.0 [/CIF]

Mg5Si6

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.334 _cell_length_b 6.993 _cell_length_c 13.916 _cell_angle_alpha 101.683 _cell_angle_beta 95.542 _cell_angle_gamma 95.031 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5Si6 _chemical_formula_sum 'Mg10 Si12' _cell_volume 408.686 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.354 0.916 0.743 1.0 Mg Mg1 1 0.646 0.084 0.257 1.0 Mg Mg2 1 0.201 0.961 0.406 1.0 Mg Mg3 1 0.112 0.176 0.104 1.0 Mg Mg4 1 0.903 0.251 0.830 1.0 Mg Mg5 1 0.799 0.039 0.594 1.0 Mg Mg6 1 0.177 0.436 0.330 1.0 Mg Mg7 1 0.097 0.749 0.170 1.0 Mg Mg8 1 0.888 0.824 0.896 1.0 Mg Mg9 1 0.823 0.564 0.670 1.0 Si Si10 1 0.352 0.274 0.697 1.0 Si Si11 1 0.339 0.579 0.812 1.0 Si Si12 1 0.661 0.421 0.188 1.0 Si Si13 1 0.648 0.726 0.303 1.0 Si Si14 1 0.746 0.645 0.462 1.0 Si Si15 1 0.269 0.570 0.980 1.0 Si Si16 1 0.552 0.895 0.057 1.0 Si Si17 1 0.716 0.281 0.450 1.0 Si Si18 1 0.254 0.355 0.538 1.0 Si Si19 1 0.448 0.105 0.943 1.0 Si Si20 1 0.731 0.430 0.020 1.0 Si Si21 1 0.284 0.719 0.550 1.0 [/CIF]

Li5V3P8O29

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.775 _cell_length_b 9.811 _cell_length_c 14.076 _cell_angle_alpha 89.850 _cell_angle_beta 90.378 _cell_angle_gamma 119.872 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5V3P8O29 _chemical_formula_sum 'Li10 V6 P16 O58' _cell_volume 1170.489 _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 0.687 0.910 0.943 1.0 Li Li1 1 0.664 0.767 0.439 1.0 Li Li2 1 0.236 0.908 0.439 1.0 Li Li3 1 0.085 0.774 0.943 1.0 Li Li4 1 0.226 0.321 0.942 1.0 Li Li5 1 0.905 0.671 0.558 1.0 Li Li6 1 0.099 0.339 0.437 1.0 Li Li7 1 0.673 0.342 0.891 1.0 Li Li8 1 0.310 0.085 0.063 1.0 Li Li9 1 0.008 0.044 0.497 1.0 V V10 1 0.999 0.562 0.751 1.0 V V11 1 1.000 0.431 0.247 1.0 V V12 1 0.566 0.568 0.249 1.0 V V13 1 0.431 0.430 0.749 1.0 V V14 1 0.572 0.001 0.742 1.0 V V15 1 0.434 0.997 0.254 1.0 P P16 1 0.680 0.912 0.157 1.0 P P17 1 0.686 0.768 0.657 1.0 P P18 1 0.225 0.914 0.657 1.0 P P19 1 0.337 0.671 0.870 1.0 P P20 1 0.334 0.665 0.372 1.0 P P21 1 0.088 0.768 0.159 1.0 P P22 1 0.913 0.683 0.341 1.0 P P23 1 0.230 0.319 0.157 1.0 P P24 1 0.771 0.682 0.842 1.0 P P25 1 0.084 0.313 0.656 1.0 P P26 1 0.910 0.224 0.838 1.0 P P27 1 0.665 0.334 0.629 1.0 P P28 1 0.662 0.330 0.131 1.0 P P29 1 0.779 0.085 0.340 1.0 P P30 1 0.308 0.225 0.341 1.0 P P31 1 0.322 0.090 0.841 1.0 O O32 1 0.796 0.994 0.421 1.0 O O33 1 0.665 0.915 0.666 1.0 O O34 1 0.758 0.769 0.923 1.0 O O35 1 0.659 0.744 0.171 1.0 O O36 1 0.520 0.900 0.179 1.0 O O37 1 0.480 0.820 0.822 1.0 O O38 1 0.384 0.915 0.673 1.0 O O39 1 0.246 0.997 0.930 1.0 O O40 1 0.254 0.918 0.165 1.0 O O41 1 0.489 0.675 0.329 1.0 O O42 1 0.529 0.619 0.672 1.0 O O43 1 0.320 0.809 0.333 1.0 O O44 1 0.346 0.687 0.975 1.0 O O45 1 0.344 0.669 0.478 1.0 O O46 1 0.181 0.664 0.829 1.0 O O47 1 0.381 0.480 0.178 1.0 O O48 1 0.336 0.521 0.834 1.0 O O49 1 0.083 0.746 0.662 1.0 O O50 1 0.995 0.789 0.248 1.0 O O51 1 0.999 0.775 0.429 1.0 O O52 1 0.008 0.759 0.067 1.0 O O53 1 0.103 0.621 0.180 1.0 O O54 1 0.190 0.510 0.334 1.0 O O55 1 0.916 0.659 0.845 1.0 O O56 1 0.085 0.469 0.669 1.0 O O57 1 0.253 0.341 0.672 1.0 O O58 1 0.800 0.783 0.744 1.0 O O59 1 0.770 0.774 0.566 1.0 O O60 1 0.201 0.212 0.420 1.0 O O61 1 0.742 0.657 0.340 1.0 O O62 1 0.912 0.529 0.330 1.0 O O63 1 0.086 0.340 0.160 1.0 O O64 1 0.815 0.487 0.670 1.0 O O65 1 0.884 0.368 0.825 1.0 O O66 1 0.008 0.236 0.921 1.0 O O67 1 0.018 0.232 0.563 1.0 O O68 1 0.983 0.199 0.742 1.0 O O69 1 0.918 0.257 0.339 1.0 O O70 1 0.656 0.476 0.178 1.0 O O71 1 0.624 0.516 0.826 1.0 O O72 1 0.810 0.332 0.172 1.0 O O73 1 0.658 0.338 0.025 1.0 O O74 1 0.671 0.332 0.524 1.0 O O75 1 0.672 0.186 0.675 1.0 O O76 1 0.463 0.384 0.331 1.0 O O77 1 0.518 0.326 0.674 1.0 O O78 1 0.741 0.076 0.840 1.0 O O79 1 0.800 0.013 0.241 1.0 O O80 1 0.748 0.984 0.065 1.0 O O81 1 0.620 0.082 0.333 1.0 O O82 1 0.511 0.182 0.168 1.0 O O83 1 0.488 0.110 0.824 1.0 O O84 1 0.337 0.254 0.844 1.0 O O85 1 0.250 0.250 0.066 1.0 O O86 1 0.214 0.202 0.241 1.0 O O87 1 0.342 0.086 0.342 1.0 O O88 1 0.221 0.992 0.566 1.0 O O89 1 0.212 0.003 0.750 1.0 [/CIF]

Ga3Sn

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.903 _cell_length_b 4.903 _cell_length_c 4.903 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga3Sn _chemical_formula_sum 'Ga3 Sn1' _cell_volume 83.321 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.250 0.250 0.250 1.0 Ga Ga1 1 0.750 0.750 0.750 1.0 Ga Ga2 1 0.500 0.500 0.500 1.0 Sn Sn3 1 0.000 0.000 0.000 1.0 [/CIF]

Li4Mn3FeO8

R-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.963 _cell_length_b 5.963 _cell_length_c 5.963 _cell_angle_alpha 59.638 _cell_angle_beta 59.638 _cell_angle_gamma 59.638 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn3FeO8 _chemical_formula_sum 'Li4 Mn3 Fe1 O8' _cell_volume 148.691 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.500 0.500 1.0 Li Li1 1 0.000 0.000 0.500 1.0 Li Li2 1 0.500 0.000 0.000 1.0 Li Li3 1 0.000 0.500 0.000 1.0 Mn Mn4 1 0.500 0.500 0.000 1.0 Mn Mn5 1 0.000 0.500 0.500 1.0 Mn Mn6 1 0.500 0.000 0.500 1.0 Fe Fe7 1 0.000 0.000 0.000 1.0 O O8 1 0.245 0.245 0.245 1.0 O O9 1 0.761 0.761 0.263 1.0 O O10 1 0.263 0.761 0.761 1.0 O O11 1 0.755 0.755 0.755 1.0 O O12 1 0.761 0.263 0.761 1.0 O O13 1 0.239 0.239 0.737 1.0 O O14 1 0.737 0.239 0.239 1.0 O O15 1 0.239 0.737 0.239 1.0 [/CIF]

UC2O7

Fdd2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.269 _cell_length_b 11.939 _cell_length_c 7.000 _cell_angle_alpha 84.684 _cell_angle_beta 63.628 _cell_angle_gamma 31.688 _symmetry_Int_Tables_number 1 _chemical_formula_structural UC2O7 _chemical_formula_sum 'U2 C4 O14' _cell_volume 415.075 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.259 0.241 0.259 1.0 U U1 1 0.009 0.991 0.009 1.0 C C2 1 0.439 0.862 0.529 1.0 C C3 1 0.529 0.171 0.439 1.0 C C4 1 0.079 0.721 0.388 1.0 C C5 1 0.388 0.811 0.079 1.0 O O6 1 0.968 0.435 0.582 1.0 O O7 1 0.582 0.015 0.968 1.0 O O8 1 0.235 0.668 0.815 1.0 O O9 1 0.815 0.282 0.235 1.0 O O10 1 0.543 0.847 0.379 1.0 O O11 1 0.379 0.231 0.543 1.0 O O12 1 0.019 0.871 0.403 1.0 O O13 1 0.403 0.707 0.019 1.0 O O14 1 0.329 0.882 0.681 1.0 O O15 1 0.681 0.108 0.329 1.0 O O16 1 0.142 0.569 0.368 1.0 O O17 1 0.368 0.921 0.142 1.0 O O18 1 0.112 0.388 0.112 1.0 O O19 1 0.862 0.138 0.862 1.0 [/CIF]

EuGePd

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.040 _cell_length_b 6.180 _cell_length_c 7.560 _cell_angle_alpha 109.739 _cell_angle_beta 90.000 _cell_angle_gamma 89.998 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuGePd _chemical_formula_sum 'Eu4 Ge4 Pd4' _cell_volume 265.624 _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 0.638 0.178 0.379 1.0 Eu Eu1 1 0.138 0.322 0.121 1.0 Eu Eu2 1 0.362 0.822 0.621 1.0 Eu Eu3 1 0.862 0.678 0.879 1.0 Ge Ge4 1 0.639 0.184 0.950 1.0 Ge Ge5 1 0.139 0.316 0.550 1.0 Ge Ge6 1 0.361 0.816 0.050 1.0 Ge Ge7 1 0.861 0.684 0.450 1.0 Pd Pd8 1 0.898 0.079 0.686 1.0 Pd Pd9 1 0.398 0.421 0.814 1.0 Pd Pd10 1 0.102 0.921 0.314 1.0 Pd Pd11 1 0.602 0.579 0.186 1.0 [/CIF]

U6Cu2S13

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.030 _cell_length_b 8.030 _cell_length_c 14.231 _cell_angle_alpha 81.250 _cell_angle_beta 81.250 _cell_angle_gamma 100.227 _symmetry_Int_Tables_number 1 _chemical_formula_structural U6Cu2S13 _chemical_formula_sum 'U12 Cu4 S26' _cell_volume 877.248 _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 U U0 1 0.177 0.165 0.642 1.0 U U1 1 0.835 0.823 0.858 1.0 U U2 1 0.823 0.835 0.358 1.0 U U3 1 0.165 0.177 0.142 1.0 U U4 1 0.509 0.843 0.643 1.0 U U5 1 0.157 0.491 0.857 1.0 U U6 1 0.491 0.157 0.357 1.0 U U7 1 0.843 0.509 0.143 1.0 U U8 1 0.332 0.986 0.890 1.0 U U9 1 0.014 0.668 0.610 1.0 U U10 1 0.668 0.014 0.110 1.0 U U11 1 0.986 0.332 0.390 1.0 Cu Cu12 1 0.614 0.327 0.871 1.0 Cu Cu13 1 0.673 0.386 0.629 1.0 Cu Cu14 1 0.386 0.673 0.129 1.0 Cu Cu15 1 0.327 0.614 0.371 1.0 S S16 1 0.172 0.828 0.750 1.0 S S17 1 0.828 0.172 0.250 1.0 S S18 1 0.289 0.938 0.526 1.0 S S19 1 0.062 0.711 0.974 1.0 S S20 1 0.711 0.062 0.474 1.0 S S21 1 0.938 0.289 0.026 1.0 S S22 1 0.670 0.066 0.914 1.0 S S23 1 0.934 0.330 0.586 1.0 S S24 1 0.330 0.934 0.086 1.0 S S25 1 0.066 0.670 0.414 1.0 S S26 1 0.486 0.154 0.703 1.0 S S27 1 0.846 0.514 0.797 1.0 S S28 1 0.514 0.846 0.297 1.0 S S29 1 0.154 0.486 0.203 1.0 S S30 1 0.489 0.722 0.835 1.0 S S31 1 0.278 0.511 0.665 1.0 S S32 1 0.312 0.352 0.453 1.0 S S33 1 0.648 0.688 0.047 1.0 S S34 1 0.688 0.648 0.547 1.0 S S35 1 0.352 0.312 0.953 1.0 S S36 1 0.931 0.857 0.167 1.0 S S37 1 0.143 0.069 0.333 1.0 S S38 1 0.069 0.143 0.833 1.0 S S39 1 0.857 0.931 0.667 1.0 S S40 1 0.722 0.489 0.335 1.0 S S41 1 0.511 0.278 0.165 1.0 [/CIF]

ZnBiF5

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.776 _cell_length_b 5.569 _cell_length_c 8.587 _cell_angle_alpha 71.302 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnBiF5 _chemical_formula_sum 'Zn4 Bi4 F20' _cell_volume 488.076 _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 Zn Zn0 1 0.993 0.498 0.777 1.0 Zn Zn1 1 0.493 0.502 0.723 1.0 Zn Zn2 1 0.007 0.502 0.223 1.0 Zn Zn3 1 0.507 0.498 0.277 1.0 Bi Bi4 1 0.758 0.091 0.608 1.0 Bi Bi5 1 0.258 0.909 0.892 1.0 Bi Bi6 1 0.242 0.909 0.392 1.0 Bi Bi7 1 0.742 0.091 0.108 1.0 F F8 1 0.892 0.394 0.611 1.0 F F9 1 0.392 0.606 0.889 1.0 F F10 1 0.108 0.606 0.389 1.0 F F11 1 0.608 0.394 0.111 1.0 F F12 1 0.603 0.363 0.489 1.0 F F13 1 0.103 0.637 0.011 1.0 F F14 1 0.397 0.637 0.511 1.0 F F15 1 0.897 0.363 0.989 1.0 F F16 1 0.426 0.162 0.792 1.0 F F17 1 0.926 0.838 0.708 1.0 F F18 1 0.574 0.838 0.208 1.0 F F19 1 0.074 0.162 0.292 1.0 F F20 1 0.128 0.262 0.819 1.0 F F21 1 0.628 0.738 0.681 1.0 F F22 1 0.872 0.738 0.181 1.0 F F23 1 0.372 0.262 0.319 1.0 F F24 1 0.688 0.177 0.835 1.0 F F25 1 0.188 0.823 0.665 1.0 F F26 1 0.312 0.823 0.165 1.0 F F27 1 0.812 0.177 0.335 1.0 [/CIF]

CaH4Se2O9

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.454 _cell_length_b 5.911 _cell_length_c 8.334 _cell_angle_alpha 87.893 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaH4Se2O9 _chemical_formula_sum 'Ca4 H16 Se8 O36' _cell_volume 760.820 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.397 0.227 0.425 1.0 Ca Ca1 1 0.897 0.773 0.075 1.0 Ca Ca2 1 0.603 0.773 0.575 1.0 Ca Ca3 1 0.103 0.227 0.925 1.0 H H4 1 0.292 0.535 0.900 1.0 H H5 1 0.792 0.465 0.600 1.0 H H6 1 0.708 0.465 0.100 1.0 H H7 1 0.208 0.535 0.400 1.0 H H8 1 0.492 0.746 0.978 1.0 H H9 1 0.992 0.254 0.522 1.0 H H10 1 0.508 0.254 0.022 1.0 H H11 1 0.008 0.746 0.478 1.0 H H12 1 0.207 0.173 0.312 1.0 H H13 1 0.707 0.827 0.188 1.0 H H14 1 0.793 0.827 0.688 1.0 H H15 1 0.293 0.173 0.812 1.0 H H16 1 0.205 0.159 0.500 1.0 H H17 1 0.705 0.841 0.000 1.0 H H18 1 0.795 0.841 0.500 1.0 H H19 1 0.295 0.159 1.000 1.0 Se Se20 1 0.370 0.726 0.705 1.0 Se Se21 1 0.870 0.274 0.795 1.0 Se Se22 1 0.630 0.274 0.295 1.0 Se Se23 1 0.130 0.726 0.205 1.0 Se Se24 1 0.425 0.763 0.227 1.0 Se Se25 1 0.925 0.237 0.273 1.0 Se Se26 1 0.575 0.237 0.773 1.0 Se Se27 1 0.075 0.763 0.727 1.0 O O28 1 0.474 0.729 0.759 1.0 O O29 1 0.974 0.271 0.741 1.0 O O30 1 0.526 0.271 0.241 1.0 O O31 1 0.026 0.729 0.259 1.0 O O32 1 0.342 0.508 0.599 1.0 O O33 1 0.842 0.492 0.901 1.0 O O34 1 0.658 0.492 0.401 1.0 O O35 1 0.158 0.508 0.099 1.0 O O36 1 0.337 0.977 0.634 1.0 O O37 1 0.837 0.023 0.866 1.0 O O38 1 0.663 0.023 0.366 1.0 O O39 1 0.163 0.977 0.134 1.0 O O40 1 0.312 0.697 0.886 1.0 O O41 1 0.812 0.303 0.614 1.0 O O42 1 0.688 0.303 0.114 1.0 O O43 1 0.188 0.697 0.386 1.0 O O44 1 0.367 0.995 0.191 1.0 O O45 1 0.867 0.005 0.309 1.0 O O46 1 0.633 0.005 0.809 1.0 O O47 1 0.133 0.995 0.691 1.0 O O48 1 0.370 0.525 0.222 1.0 O O49 1 0.870 0.475 0.278 1.0 O O50 1 0.630 0.475 0.778 1.0 O O51 1 0.130 0.525 0.722 1.0 O O52 1 0.474 0.795 0.403 1.0 O O53 1 0.974 0.205 0.097 1.0 O O54 1 0.526 0.205 0.597 1.0 O O55 1 0.026 0.795 0.903 1.0 O O56 1 0.513 0.757 0.091 1.0 O O57 1 0.013 0.243 0.409 1.0 O O58 1 0.487 0.243 0.909 1.0 O O59 1 0.987 0.757 0.591 1.0 O O60 1 0.232 0.243 0.408 1.0 O O61 1 0.732 0.757 0.092 1.0 O O62 1 0.768 0.757 0.592 1.0 O O63 1 0.268 0.243 0.908 1.0 [/CIF]

Na3BrCl2

P-3m1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.029 _cell_length_b 4.029 _cell_length_c 9.874 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3BrCl2 _chemical_formula_sum 'Na3 Br1 Cl2' _cell_volume 138.815 _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 0.000 0.000 0.500 1.0 Na Na1 1 0.333 0.667 0.178 1.0 Na Na2 1 0.667 0.333 0.822 1.0 Br Br3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.333 0.667 0.661 1.0 Cl Cl5 1 0.667 0.333 0.339 1.0 [/CIF]

Nd2Pt2O7

Fd-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.377 _cell_length_b 7.377 _cell_length_c 7.377 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2Pt2O7 _chemical_formula_sum 'Nd4 Pt4 O14' _cell_volume 283.833 _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 0.625 0.625 0.125 1.0 Nd Nd1 1 0.625 0.125 0.625 1.0 Nd Nd2 1 0.125 0.625 0.625 1.0 Nd Nd3 1 0.625 0.625 0.625 1.0 Pt Pt4 1 0.125 0.125 0.625 1.0 Pt Pt5 1 0.125 0.625 0.125 1.0 Pt Pt6 1 0.625 0.125 0.125 1.0 Pt Pt7 1 0.125 0.125 0.125 1.0 O O8 1 0.500 0.500 0.500 1.0 O O9 1 0.750 0.750 0.750 1.0 O O10 1 0.460 0.040 0.460 1.0 O O11 1 0.210 0.790 0.210 1.0 O O12 1 0.460 0.460 0.040 1.0 O O13 1 0.040 0.460 0.460 1.0 O O14 1 0.460 0.040 0.040 1.0 O O15 1 0.040 0.040 0.460 1.0 O O16 1 0.040 0.460 0.040 1.0 O O17 1 0.790 0.210 0.210 1.0 O O18 1 0.210 0.790 0.790 1.0 O O19 1 0.790 0.210 0.790 1.0 O O20 1 0.210 0.210 0.790 1.0 O O21 1 0.790 0.790 0.210 1.0 [/CIF]

BaSrPd(OF)2

I4mm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.454 _cell_length_b 7.454 _cell_length_c 7.454 _cell_angle_alpha 147.713 _cell_angle_beta 147.713 _cell_angle_gamma 46.309 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrPd(OF)2 _chemical_formula_sum 'Ba1 Sr1 Pd1 O2 F2' _cell_volume 117.776 _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 0.637 0.637 0.000 1.0 Sr Sr1 1 0.364 0.364 0.000 1.0 Pd Pd2 1 0.006 0.006 0.000 1.0 O O3 1 0.987 0.487 0.500 1.0 O O4 1 0.487 0.987 0.500 1.0 F F5 1 0.759 0.259 0.500 1.0 F F6 1 0.259 0.759 0.500 1.0 [/CIF]

Li8HfO6

R-3

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.983 _cell_length_b 5.983 _cell_length_c 5.983 _cell_angle_alpha 53.986 _cell_angle_beta 53.986 _cell_angle_gamma 53.986 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li8HfO6 _chemical_formula_sum 'Li8 Hf1 O6' _cell_volume 130.188 _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 0.103 0.766 0.496 1.0 Li Li1 1 0.504 0.897 0.234 1.0 Li Li2 1 0.234 0.504 0.897 1.0 Li Li3 1 0.344 0.344 0.344 1.0 Li Li4 1 0.656 0.656 0.656 1.0 Li Li5 1 0.766 0.496 0.103 1.0 Li Li6 1 0.496 0.103 0.766 1.0 Li Li7 1 0.897 0.234 0.504 1.0 Hf Hf8 1 0.000 0.000 0.000 1.0 O O9 1 0.235 0.908 0.614 1.0 O O10 1 0.386 0.765 0.092 1.0 O O11 1 0.092 0.386 0.765 1.0 O O12 1 0.908 0.614 0.235 1.0 O O13 1 0.614 0.235 0.908 1.0 O O14 1 0.765 0.092 0.386 1.0 [/CIF]

YMn2SiC

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.603 _cell_length_b 5.603 _cell_length_c 7.006 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 141.252 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMn2SiC _chemical_formula_sum 'Y2 Mn4 Si2 C2' _cell_volume 137.666 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.544 0.456 0.250 1.0 Y Y1 1 0.456 0.544 0.750 1.0 Mn Mn2 1 0.832 0.168 0.062 1.0 Mn Mn3 1 0.168 0.832 0.938 1.0 Mn Mn4 1 0.168 0.832 0.562 1.0 Mn Mn5 1 0.832 0.168 0.438 1.0 Si Si6 1 0.265 0.735 0.250 1.0 Si Si7 1 0.735 0.265 0.750 1.0 C C8 1 0.000 0.000 0.000 1.0 C C9 1 0.000 0.000 0.500 1.0 [/CIF]

Li2Ni3SnO8

P4_32_12

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.415 _cell_length_b 8.415 _cell_length_c 8.135 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Ni3SnO8 _chemical_formula_sum 'Li8 Ni12 Sn4 O32' _cell_volume 576.082 _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 0.500 0.749 0.873 1.0 Li Li1 1 0.749 0.500 0.127 1.0 Li Li2 1 0.251 0.500 0.627 1.0 Li Li3 1 0.500 0.251 0.373 1.0 Li Li4 1 0.000 0.249 0.877 1.0 Li Li5 1 0.751 1.000 0.623 1.0 Li Li6 1 0.249 0.000 0.123 1.0 Li Li7 1 1.000 0.751 0.377 1.0 Ni Ni8 1 0.630 0.630 0.500 1.0 Ni Ni9 1 0.880 0.625 0.740 1.0 Ni Ni10 1 0.125 0.620 0.990 1.0 Ni Ni11 1 0.875 0.380 0.490 1.0 Ni Ni12 1 0.120 0.375 0.240 1.0 Ni Ni13 1 0.370 0.370 0.000 1.0 Ni Ni14 1 0.870 0.130 0.250 1.0 Ni Ni15 1 0.620 0.125 0.010 1.0 Ni Ni16 1 0.375 0.120 0.760 1.0 Ni Ni17 1 0.625 0.880 0.260 1.0 Ni Ni18 1 0.380 0.875 0.510 1.0 Ni Ni19 1 0.130 0.870 0.750 1.0 Sn Sn20 1 0.373 0.627 0.250 1.0 Sn Sn21 1 0.627 0.373 0.750 1.0 Sn Sn22 1 0.127 0.127 0.500 1.0 Sn Sn23 1 0.873 0.873 0.000 1.0 O O24 1 0.622 0.645 0.270 1.0 O O25 1 0.404 0.633 0.502 1.0 O O26 1 0.115 0.642 0.760 1.0 O O27 1 0.645 0.622 0.730 1.0 O O28 1 0.882 0.628 0.973 1.0 O O29 1 0.858 0.615 0.510 1.0 O O30 1 0.128 0.618 0.223 1.0 O O31 1 0.367 0.596 0.998 1.0 O O32 1 0.633 0.404 0.498 1.0 O O33 1 0.872 0.382 0.723 1.0 O O34 1 0.142 0.385 0.010 1.0 O O35 1 0.118 0.372 0.473 1.0 O O36 1 0.355 0.378 0.230 1.0 O O37 1 0.885 0.358 0.260 1.0 O O38 1 0.596 0.367 0.002 1.0 O O39 1 0.378 0.355 0.770 1.0 O O40 1 0.878 0.145 0.480 1.0 O O41 1 0.096 0.133 0.248 1.0 O O42 1 0.385 0.142 0.990 1.0 O O43 1 0.855 0.122 0.020 1.0 O O44 1 0.618 0.128 0.777 1.0 O O45 1 0.642 0.115 0.240 1.0 O O46 1 0.372 0.118 0.527 1.0 O O47 1 0.133 0.096 0.752 1.0 O O48 1 0.867 0.904 0.252 1.0 O O49 1 0.628 0.882 0.027 1.0 O O50 1 0.358 0.885 0.740 1.0 O O51 1 0.382 0.872 0.277 1.0 O O52 1 0.145 0.878 0.520 1.0 O O53 1 0.615 0.858 0.490 1.0 O O54 1 0.904 0.867 0.748 1.0 O O55 1 0.122 0.855 0.980 1.0 [/CIF]

Hg5NCl11

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.201 _cell_length_b 9.328 _cell_length_c 9.328 _cell_angle_alpha 102.834 _cell_angle_beta 105.139 _cell_angle_gamma 105.139 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg5NCl11 _chemical_formula_sum 'Hg5 N1 Cl11' _cell_volume 477.785 _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 Hg Hg0 1 0.500 0.000 0.000 1.0 Hg Hg1 1 0.805 0.140 0.482 1.0 Hg Hg2 1 0.805 0.482 0.140 1.0 Hg Hg3 1 0.195 0.860 0.518 1.0 Hg Hg4 1 0.195 0.518 0.860 1.0 N N5 1 0.500 0.500 0.500 1.0 Cl Cl6 1 0.893 0.150 0.150 1.0 Cl Cl7 1 0.107 0.850 0.850 1.0 Cl Cl8 1 0.412 0.072 0.324 1.0 Cl Cl9 1 0.412 0.324 0.072 1.0 Cl Cl10 1 0.588 0.928 0.676 1.0 Cl Cl11 1 0.588 0.676 0.928 1.0 Cl Cl12 1 0.198 0.202 0.639 1.0 Cl Cl13 1 0.198 0.639 0.202 1.0 Cl Cl14 1 0.802 0.798 0.361 1.0 Cl Cl15 1 0.802 0.361 0.798 1.0 Cl Cl16 1 0.000 0.500 0.500 1.0 [/CIF]

Nb4FeS8

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.730 _cell_length_b 6.730 _cell_length_c 12.115 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb4FeS8 _chemical_formula_sum 'Nb8 Fe2 S16' _cell_volume 475.203 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.000 0.000 0.250 1.0 Nb Nb1 1 1.000 1.000 0.750 1.0 Nb Nb2 1 0.493 0.986 0.750 1.0 Nb Nb3 1 0.014 0.507 0.750 1.0 Nb Nb4 1 0.493 0.507 0.750 1.0 Nb Nb5 1 0.507 0.014 0.250 1.0 Nb Nb6 1 0.986 0.493 0.250 1.0 Nb Nb7 1 0.507 0.493 0.250 1.0 Fe Fe8 1 0.000 0.000 0.500 1.0 Fe Fe9 1 0.000 0.000 0.000 1.0 S S10 1 0.333 0.667 0.882 1.0 S S11 1 0.667 0.333 0.118 1.0 S S12 1 0.667 0.333 0.382 1.0 S S13 1 0.333 0.667 0.618 1.0 S S14 1 0.832 0.664 0.879 1.0 S S15 1 0.336 0.168 0.879 1.0 S S16 1 0.832 0.168 0.879 1.0 S S17 1 0.168 0.336 0.121 1.0 S S18 1 0.664 0.832 0.121 1.0 S S19 1 0.168 0.832 0.121 1.0 S S20 1 0.168 0.336 0.378 1.0 S S21 1 0.664 0.832 0.378 1.0 S S22 1 0.168 0.832 0.378 1.0 S S23 1 0.832 0.664 0.622 1.0 S S24 1 0.336 0.168 0.622 1.0 S S25 1 0.832 0.168 0.622 1.0 [/CIF]

ZrSn2

Fddd

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.731 _cell_length_b 5.610 _cell_length_c 5.610 _cell_angle_alpha 118.880 _cell_angle_beta 75.342 _cell_angle_gamma 75.342 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSn2 _chemical_formula_sum 'Zr2 Sn4' _cell_volume 137.003 _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 Zr Zr0 1 0.500 0.250 0.750 1.0 Zr Zr1 1 0.000 0.000 0.000 1.0 Sn Sn2 1 0.000 0.331 0.669 1.0 Sn Sn3 1 0.500 0.581 0.419 1.0 Sn Sn4 1 0.000 0.669 0.331 1.0 Sn Sn5 1 0.500 0.919 0.081 1.0 [/CIF]

MgSi2

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.669 _cell_length_b 5.943 _cell_length_c 11.039 _cell_angle_alpha 102.603 _cell_angle_beta 91.714 _cell_angle_gamma 107.286 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSi2 _chemical_formula_sum 'Mg4 Si8' _cell_volume 223.140 _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 Mg Mg0 1 0.436 0.487 0.645 1.0 Mg Mg1 1 0.228 0.966 0.868 1.0 Mg Mg2 1 0.772 0.034 0.132 1.0 Mg Mg3 1 0.564 0.513 0.355 1.0 Si Si4 1 0.547 0.595 0.913 1.0 Si Si5 1 0.088 0.810 0.581 1.0 Si Si6 1 0.912 0.190 0.419 1.0 Si Si7 1 0.453 0.405 0.087 1.0 Si Si8 1 0.732 0.089 0.621 1.0 Si Si9 1 0.909 0.334 0.827 1.0 Si Si10 1 0.091 0.666 0.173 1.0 Si Si11 1 0.268 0.911 0.379 1.0 [/CIF]

Y2Th5O13

R3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 22.823 _cell_length_b 22.823 _cell_length_c 22.823 _cell_angle_alpha 9.864 _cell_angle_beta 9.864 _cell_angle_gamma 9.864 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Th5O13 _chemical_formula_sum 'Y2 Th5 O13' _cell_volume 302.861 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.999 0.999 0.999 1.0 Y Y1 1 0.716 0.716 0.716 1.0 Th Th2 1 0.427 0.427 0.427 1.0 Th Th3 1 0.142 0.142 0.142 1.0 Th Th4 1 0.857 0.857 0.857 1.0 Th Th5 1 0.286 0.286 0.286 1.0 Th Th6 1 0.571 0.571 0.571 1.0 O O7 1 0.392 0.392 0.392 1.0 O O8 1 0.030 0.030 0.030 1.0 O O9 1 0.107 0.107 0.107 1.0 O O10 1 0.464 0.464 0.464 1.0 O O11 1 0.749 0.749 0.749 1.0 O O12 1 0.822 0.822 0.822 1.0 O O13 1 0.179 0.179 0.179 1.0 O O14 1 0.251 0.251 0.251 1.0 O O15 1 0.536 0.536 0.536 1.0 O O16 1 0.893 0.893 0.893 1.0 O O17 1 0.608 0.608 0.608 1.0 O O18 1 0.326 0.326 0.326 1.0 O O19 1 0.965 0.965 0.965 1.0 [/CIF]

Sr3LaMn2(WO6)2

P2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.817 _cell_length_b 5.795 _cell_length_c 16.177 _cell_angle_alpha 89.710 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3LaMn2(WO6)2 _chemical_formula_sum 'Sr6 La2 Mn4 W4 O24' _cell_volume 545.328 _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 0.023 0.233 0.999 1.0 Sr Sr1 1 0.022 0.241 0.501 1.0 Sr Sr2 1 0.477 0.741 0.755 1.0 Sr Sr3 1 0.523 0.767 0.001 1.0 Sr Sr4 1 0.522 0.759 0.499 1.0 Sr Sr5 1 0.977 0.259 0.245 1.0 La La6 1 0.470 0.738 0.241 1.0 La La7 1 0.970 0.262 0.759 1.0 Mn Mn8 1 0.000 0.748 0.878 1.0 Mn Mn9 1 0.998 0.751 0.375 1.0 Mn Mn10 1 0.500 0.252 0.122 1.0 Mn Mn11 1 0.498 0.249 0.625 1.0 W W12 1 0.999 0.753 0.125 1.0 W W13 1 0.000 0.750 0.624 1.0 W W14 1 0.499 0.247 0.875 1.0 W W15 1 0.500 0.250 0.376 1.0 O O16 1 0.987 0.671 0.507 1.0 O O17 1 0.987 0.666 0.010 1.0 O O18 1 0.779 0.018 0.107 1.0 O O19 1 0.781 1.000 0.604 1.0 O O20 1 0.771 0.034 0.893 1.0 O O21 1 0.757 0.041 0.398 1.0 O O22 1 0.726 0.540 0.153 1.0 O O23 1 0.750 0.530 0.649 1.0 O O24 1 0.732 0.504 0.848 1.0 O O25 1 0.711 0.509 0.352 1.0 O O26 1 0.519 0.173 0.755 1.0 O O27 1 0.512 0.158 0.259 1.0 O O28 1 0.487 0.329 0.493 1.0 O O29 1 0.487 0.334 0.990 1.0 O O30 1 0.281 0.000 0.396 1.0 O O31 1 0.279 0.982 0.893 1.0 O O32 1 0.271 0.966 0.107 1.0 O O33 1 0.257 0.959 0.602 1.0 O O34 1 0.250 0.470 0.351 1.0 O O35 1 0.226 0.460 0.847 1.0 O O36 1 0.232 0.496 0.152 1.0 O O37 1 0.211 0.491 0.648 1.0 O O38 1 0.019 0.827 0.245 1.0 O O39 1 0.012 0.842 0.741 1.0 [/CIF]

Ba2(InP)5

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.231 _cell_length_b 17.494 _cell_length_c 17.718 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2(InP)5 _chemical_formula_sum 'Ba8 In20 P20' _cell_volume 1311.591 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.750 0.980 0.621 1.0 Ba Ba1 1 0.750 0.958 0.130 1.0 Ba Ba2 1 0.750 0.458 0.370 1.0 Ba Ba3 1 0.250 0.520 0.121 1.0 Ba Ba4 1 0.250 0.042 0.870 1.0 Ba Ba5 1 0.750 0.480 0.879 1.0 Ba Ba6 1 0.250 0.020 0.379 1.0 Ba Ba7 1 0.250 0.542 0.630 1.0 In In8 1 0.250 0.157 0.190 1.0 In In9 1 0.750 0.329 0.059 1.0 In In10 1 0.250 0.671 0.941 1.0 In In11 1 0.750 0.211 0.374 1.0 In In12 1 0.750 0.669 0.473 1.0 In In13 1 0.250 0.171 0.559 1.0 In In14 1 0.250 0.831 0.973 1.0 In In15 1 0.750 0.343 0.690 1.0 In In16 1 0.250 0.289 0.874 1.0 In In17 1 0.750 0.169 0.027 1.0 In In18 1 0.750 0.686 0.776 1.0 In In19 1 0.750 0.829 0.441 1.0 In In20 1 0.250 0.314 0.224 1.0 In In21 1 0.250 0.789 0.626 1.0 In In22 1 0.750 0.711 0.126 1.0 In In23 1 0.750 0.186 0.724 1.0 In In24 1 0.250 0.814 0.276 1.0 In In25 1 0.250 0.657 0.310 1.0 In In26 1 0.250 0.331 0.527 1.0 In In27 1 0.750 0.843 0.810 1.0 P P28 1 0.250 0.303 0.375 1.0 P P29 1 0.250 0.892 0.735 1.0 P P30 1 0.250 0.583 0.441 1.0 P P31 1 0.750 0.608 0.235 1.0 P P32 1 0.750 0.115 0.488 1.0 P P33 1 0.750 0.896 0.309 1.0 P P34 1 0.750 0.396 0.191 1.0 P P35 1 0.750 0.417 0.559 1.0 P P36 1 0.250 0.083 0.059 1.0 P P37 1 0.250 0.392 0.765 1.0 P P38 1 0.750 0.108 0.265 1.0 P P39 1 0.250 0.885 0.512 1.0 P P40 1 0.750 0.917 0.941 1.0 P P41 1 0.750 0.697 0.625 1.0 P P42 1 0.250 0.385 0.988 1.0 P P43 1 0.250 0.604 0.809 1.0 P P44 1 0.750 0.615 0.012 1.0 P P45 1 0.750 0.197 0.875 1.0 P P46 1 0.250 0.803 0.125 1.0 P P47 1 0.250 0.104 0.691 1.0 [/CIF]

SrCa7Mn8O21

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.804 _cell_length_b 7.712 _cell_length_c 7.670 _cell_angle_alpha 90.062 _cell_angle_beta 86.549 _cell_angle_gamma 90.002 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCa7Mn8O21 _chemical_formula_sum 'Sr1 Ca7 Mn8 O21' _cell_volume 460.747 _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 0.244 0.244 0.247 1.0 Ca Ca1 1 0.276 0.263 0.731 1.0 Ca Ca2 1 0.239 0.732 0.234 1.0 Ca Ca3 1 0.278 0.738 0.709 1.0 Ca Ca4 1 0.768 0.255 0.282 1.0 Ca Ca5 1 0.749 0.269 0.749 1.0 Ca Ca6 1 0.738 0.736 0.246 1.0 Ca Ca7 1 0.759 0.747 0.745 1.0 Mn Mn8 1 0.011 0.995 0.980 1.0 Mn Mn9 1 0.999 0.999 0.523 1.0 Mn Mn10 1 0.989 0.497 0.010 1.0 Mn Mn11 1 0.003 0.502 0.504 1.0 Mn Mn12 1 0.489 0.997 0.992 1.0 Mn Mn13 1 0.512 0.999 0.483 1.0 Mn Mn14 1 0.501 0.503 0.986 1.0 Mn Mn15 1 0.512 0.504 0.501 1.0 O O16 1 0.892 0.011 0.775 1.0 O O17 1 0.035 0.506 0.256 1.0 O O18 1 0.956 0.494 0.760 1.0 O O19 1 0.535 0.060 0.232 1.0 O O20 1 0.506 0.944 0.738 1.0 O O21 1 0.526 0.550 0.744 1.0 O O22 1 0.233 0.973 0.064 1.0 O O23 1 0.250 0.035 0.522 1.0 O O24 1 0.256 0.523 0.981 1.0 O O25 1 0.261 0.471 0.516 1.0 O O26 1 0.771 0.964 0.443 1.0 O O27 1 0.721 0.468 0.072 1.0 O O28 1 0.754 0.533 0.470 1.0 O O29 1 0.992 0.233 0.039 1.0 O O30 1 0.971 0.248 0.494 1.0 O O31 1 0.950 0.758 0.020 1.0 O O32 1 0.048 0.753 0.515 1.0 O O33 1 0.482 0.248 0.940 1.0 O O34 1 0.543 0.255 0.525 1.0 O O35 1 0.529 0.750 0.040 1.0 O O36 1 0.468 0.742 0.431 1.0 [/CIF]

SmCoSi3

I4mm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.575 _cell_length_b 5.575 _cell_length_c 5.575 _cell_angle_alpha 137.046 _cell_angle_beta 137.046 _cell_angle_gamma 62.367 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCoSi3 _chemical_formula_sum 'Sm1 Co1 Si3' _cell_volume 79.472 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.004 0.004 0.000 1.0 Co Co1 1 0.661 0.661 0.000 1.0 Si Si2 1 0.761 0.261 0.500 1.0 Si Si3 1 0.261 0.761 0.500 1.0 Si Si4 1 0.428 0.428 0.000 1.0 [/CIF]

Ca2Mn2O5

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.858 _cell_length_b 7.858 _cell_length_c 7.666 _cell_angle_alpha 87.680 _cell_angle_beta 87.680 _cell_angle_gamma 90.053 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Mn2O5 _chemical_formula_sum 'Ca8 Mn8 O20' _cell_volume 472.600 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.252 0.252 0.245 1.0 Ca Ca1 1 0.268 0.268 0.682 1.0 Ca Ca2 1 0.251 0.731 0.252 1.0 Ca Ca3 1 0.248 0.723 0.699 1.0 Ca Ca4 1 0.731 0.251 0.252 1.0 Ca Ca5 1 0.723 0.248 0.699 1.0 Ca Ca6 1 0.741 0.741 0.270 1.0 Ca Ca7 1 0.726 0.726 0.739 1.0 Mn Mn8 1 0.019 0.019 0.995 1.0 Mn Mn9 1 0.002 0.002 0.527 1.0 Mn Mn10 1 1.000 0.488 0.004 1.0 Mn Mn11 1 0.000 0.509 0.489 1.0 Mn Mn12 1 0.488 1.000 0.004 1.0 Mn Mn13 1 0.509 0.000 0.489 1.0 Mn Mn14 1 0.499 0.499 0.991 1.0 Mn Mn15 1 0.502 0.502 0.488 1.0 O O16 1 0.930 0.930 0.801 1.0 O O17 1 0.988 0.579 0.231 1.0 O O18 1 0.028 0.509 0.752 1.0 O O19 1 0.579 0.988 0.231 1.0 O O20 1 0.509 0.028 0.752 1.0 O O21 1 0.483 0.483 0.741 1.0 O O22 1 0.230 0.984 0.089 1.0 O O23 1 0.253 0.008 0.513 1.0 O O24 1 0.253 0.502 0.040 1.0 O O25 1 0.261 0.499 0.460 1.0 O O26 1 0.761 0.017 0.490 1.0 O O27 1 0.748 0.510 0.004 1.0 O O28 1 0.745 0.500 0.487 1.0 O O29 1 0.984 0.230 0.089 1.0 O O30 1 0.008 0.253 0.513 1.0 O O31 1 0.017 0.761 0.490 1.0 O O32 1 0.502 0.253 0.040 1.0 O O33 1 0.499 0.261 0.460 1.0 O O34 1 0.510 0.748 0.004 1.0 O O35 1 0.500 0.745 0.487 1.0 [/CIF]

Fe10O11F9

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.761 _cell_length_b 4.766 _cell_length_c 15.336 _cell_angle_alpha 89.886 _cell_angle_beta 89.926 _cell_angle_gamma 86.110 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe10O11F9 _chemical_formula_sum 'Fe10 O11 F9' _cell_volume 347.202 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.004 0.015 0.002 1.0 Fe Fe1 1 0.005 0.016 0.795 1.0 Fe Fe2 1 0.044 0.996 0.601 1.0 Fe Fe3 1 0.003 0.023 0.408 1.0 Fe Fe4 1 0.038 0.984 0.196 1.0 Fe Fe5 1 0.506 0.509 0.899 1.0 Fe Fe6 1 0.463 0.487 0.497 1.0 Fe Fe7 1 0.464 0.486 0.704 1.0 Fe Fe8 1 0.500 0.520 0.305 1.0 Fe Fe9 1 0.461 0.482 0.094 1.0 O O10 1 0.192 0.189 0.702 1.0 O O11 1 0.192 0.192 0.502 1.0 O O12 1 0.188 0.186 0.099 1.0 O O13 1 0.301 0.699 0.993 1.0 O O14 1 0.303 0.702 0.806 1.0 O O15 1 0.318 0.682 0.602 1.0 O O16 1 0.290 0.705 0.398 1.0 O O17 1 0.318 0.680 0.199 1.0 O O18 1 0.691 0.310 0.995 1.0 O O19 1 0.693 0.312 0.804 1.0 O O20 1 0.692 0.308 0.399 1.0 F F21 1 0.191 0.199 0.899 1.0 F F22 1 0.194 0.195 0.298 1.0 F F23 1 0.701 0.293 0.602 1.0 F F24 1 0.704 0.288 0.200 1.0 F F25 1 0.811 0.820 0.899 1.0 F F26 1 0.806 0.805 0.504 1.0 F F27 1 0.809 0.803 0.700 1.0 F F28 1 0.807 0.802 0.100 1.0 F F29 1 0.810 0.813 0.296 1.0 [/CIF]

CeSe2

Fddd

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.755 _cell_length_b 13.024 _cell_length_c 8.942 _cell_angle_alpha 82.134 _cell_angle_beta 60.973 _cell_angle_gamma 36.893 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSe2 _chemical_formula_sum 'Ce4 Se8' _cell_volume 792.060 _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 0.937 0.937 0.563 1.0 Ce Ce1 1 0.563 0.563 0.937 1.0 Ce Ce2 1 0.313 0.313 0.687 1.0 Ce Ce3 1 0.687 0.687 0.313 1.0 Se Se4 1 0.438 0.062 0.438 1.0 Se Se5 1 0.812 0.188 0.812 1.0 Se Se6 1 0.062 0.438 0.062 1.0 Se Se7 1 0.188 0.812 0.188 1.0 Se Se8 1 0.125 0.625 0.625 1.0 Se Se9 1 0.625 0.625 0.125 1.0 Se Se10 1 0.625 0.625 0.625 1.0 Se Se11 1 0.625 0.125 0.625 1.0 [/CIF]

Al2CoP3NO14

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.332 _cell_length_b 8.332 _cell_length_c 8.935 _cell_angle_alpha 74.739 _cell_angle_beta 74.739 _cell_angle_gamma 76.862 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CoP3NO14 _chemical_formula_sum 'Al4 Co2 P6 N2 O28' _cell_volume 568.920 _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 0.247 0.401 0.575 1.0 Al Al1 1 0.599 0.753 0.925 1.0 Al Al2 1 0.753 0.599 0.425 1.0 Al Al3 1 0.401 0.247 0.075 1.0 Co Co4 1 0.215 0.785 0.750 1.0 Co Co5 1 0.785 0.215 0.250 1.0 P P6 1 0.340 0.081 0.832 1.0 P P7 1 0.919 0.660 0.668 1.0 P P8 1 0.660 0.919 0.168 1.0 P P9 1 0.081 0.340 0.332 1.0 P P10 1 0.491 0.509 0.750 1.0 P P11 1 0.509 0.491 0.250 1.0 N N12 1 0.139 0.861 0.250 1.0 N N13 1 0.861 0.139 0.750 1.0 O O14 1 0.362 0.211 0.673 1.0 O O15 1 0.789 0.638 0.827 1.0 O O16 1 0.638 0.789 0.327 1.0 O O17 1 0.211 0.362 0.173 1.0 O O18 1 0.508 0.962 0.841 1.0 O O19 1 0.038 0.492 0.659 1.0 O O20 1 0.492 0.038 0.159 1.0 O O21 1 0.962 0.508 0.341 1.0 O O22 1 0.275 0.168 0.972 1.0 O O23 1 0.832 0.725 0.528 1.0 O O24 1 0.725 0.832 0.028 1.0 O O25 1 0.168 0.275 0.472 1.0 O O26 1 0.321 0.533 0.697 1.0 O O27 1 0.467 0.679 0.803 1.0 O O28 1 0.679 0.467 0.303 1.0 O O29 1 0.533 0.321 0.197 1.0 O O30 1 0.640 0.487 0.610 1.0 O O31 1 0.513 0.360 0.890 1.0 O O32 1 0.360 0.513 0.390 1.0 O O33 1 0.487 0.640 0.110 1.0 O O34 1 0.203 0.978 0.831 1.0 O O35 1 0.022 0.797 0.669 1.0 O O36 1 0.797 0.022 0.169 1.0 O O37 1 0.978 0.203 0.331 1.0 O O38 1 0.305 0.894 0.538 1.0 O O39 1 0.106 0.695 0.962 1.0 O O40 1 0.695 0.106 0.462 1.0 O O41 1 0.894 0.305 0.038 1.0 [/CIF]

Y3Rh2

I4/mcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.221 _cell_length_b 11.221 _cell_length_c 14.844 _cell_angle_alpha 112.208 _cell_angle_beta 112.208 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3Rh2 _chemical_formula_sum 'Y42 Rh28' _cell_volume 1579.667 _cell_formula_units_Z 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.750 0.250 0.500 1.0 Y Y1 1 0.250 0.750 0.500 1.0 Y Y2 1 0.887 0.387 0.775 1.0 Y Y3 1 0.387 0.887 0.775 1.0 Y Y4 1 0.113 0.613 0.225 1.0 Y Y5 1 0.613 0.113 0.225 1.0 Y Y6 1 0.352 0.852 0.000 1.0 Y Y7 1 0.648 0.148 0.000 1.0 Y Y8 1 0.148 0.352 0.000 1.0 Y Y9 1 0.852 0.648 0.000 1.0 Y Y10 1 0.516 0.388 0.613 1.0 Y Y11 1 0.097 0.226 0.613 1.0 Y Y12 1 0.597 0.888 0.613 1.0 Y Y13 1 0.016 0.726 0.613 1.0 Y Y14 1 0.388 0.097 0.613 1.0 Y Y15 1 0.226 0.516 0.613 1.0 Y Y16 1 0.888 0.016 0.613 1.0 Y Y17 1 0.726 0.597 0.613 1.0 Y Y18 1 0.484 0.612 0.387 1.0 Y Y19 1 0.903 0.774 0.387 1.0 Y Y20 1 0.403 0.112 0.387 1.0 Y Y21 1 0.984 0.274 0.387 1.0 Y Y22 1 0.612 0.903 0.387 1.0 Y Y23 1 0.774 0.484 0.387 1.0 Y Y24 1 0.112 0.984 0.387 1.0 Y Y25 1 0.274 0.403 0.387 1.0 Y Y26 1 0.505 0.632 0.857 1.0 Y Y27 1 0.352 0.225 0.857 1.0 Y Y28 1 0.852 0.132 0.857 1.0 Y Y29 1 0.005 0.725 0.857 1.0 Y Y30 1 0.632 0.352 0.857 1.0 Y Y31 1 0.225 0.505 0.857 1.0 Y Y32 1 0.132 0.005 0.857 1.0 Y Y33 1 0.725 0.852 0.857 1.0 Y Y34 1 0.495 0.368 0.143 1.0 Y Y35 1 0.648 0.775 0.143 1.0 Y Y36 1 0.148 0.868 0.143 1.0 Y Y37 1 0.995 0.275 0.143 1.0 Y Y38 1 0.368 0.648 0.143 1.0 Y Y39 1 0.775 0.495 0.143 1.0 Y Y40 1 0.868 0.995 0.143 1.0 Y Y41 1 0.275 0.148 0.143 1.0 Rh Rh42 1 0.250 0.250 0.500 1.0 Rh Rh43 1 0.750 0.750 0.500 1.0 Rh Rh44 1 0.500 0.500 0.000 1.0 Rh Rh45 1 0.000 0.000 0.000 1.0 Rh Rh46 1 0.367 0.367 0.734 1.0 Rh Rh47 1 0.867 0.867 0.734 1.0 Rh Rh48 1 0.633 0.633 0.266 1.0 Rh Rh49 1 0.133 0.133 0.266 1.0 Rh Rh50 1 0.098 0.598 0.000 1.0 Rh Rh51 1 0.902 0.402 0.000 1.0 Rh Rh52 1 0.402 0.098 0.000 1.0 Rh Rh53 1 0.598 0.902 0.000 1.0 Rh Rh54 1 0.965 0.465 0.622 1.0 Rh Rh55 1 0.657 0.157 0.622 1.0 Rh Rh56 1 0.157 0.965 0.622 1.0 Rh Rh57 1 0.465 0.657 0.622 1.0 Rh Rh58 1 0.035 0.535 0.378 1.0 Rh Rh59 1 0.343 0.843 0.378 1.0 Rh Rh60 1 0.843 0.035 0.378 1.0 Rh Rh61 1 0.535 0.343 0.378 1.0 Rh Rh62 1 0.215 0.715 0.787 1.0 Rh Rh63 1 0.572 0.072 0.787 1.0 Rh Rh64 1 0.072 0.215 0.787 1.0 Rh Rh65 1 0.715 0.572 0.787 1.0 Rh Rh66 1 0.785 0.285 0.213 1.0 Rh Rh67 1 0.428 0.928 0.213 1.0 Rh Rh68 1 0.928 0.785 0.213 1.0 Rh Rh69 1 0.285 0.428 0.213 1.0 [/CIF]

Na3SnAsCO7

P2_1/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.453 _cell_length_b 5.347 _cell_length_c 9.598 _cell_angle_alpha 88.589 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3SnAsCO7 _chemical_formula_sum 'Na6 Sn2 As2 C2 O14' _cell_volume 382.369 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.250 0.768 0.921 1.0 Na Na1 1 0.008 0.245 0.749 1.0 Na Na2 1 0.492 0.245 0.749 1.0 Na Na3 1 0.508 0.755 0.251 1.0 Na Na4 1 0.992 0.755 0.251 1.0 Na Na5 1 0.750 0.232 0.079 1.0 Sn Sn6 1 0.750 0.767 0.643 1.0 Sn Sn7 1 0.250 0.233 0.357 1.0 As As8 1 0.250 0.709 0.601 1.0 As As9 1 0.750 0.291 0.399 1.0 C C10 1 0.750 0.730 0.951 1.0 C C11 1 0.250 0.270 0.049 1.0 O O12 1 0.250 0.275 0.915 1.0 O O13 1 0.750 0.946 0.882 1.0 O O14 1 0.750 0.522 0.882 1.0 O O15 1 0.068 0.813 0.695 1.0 O O16 1 0.432 0.813 0.695 1.0 O O17 1 0.250 0.387 0.605 1.0 O O18 1 0.750 0.195 0.575 1.0 O O19 1 0.250 0.805 0.425 1.0 O O20 1 0.750 0.613 0.395 1.0 O O21 1 0.568 0.187 0.305 1.0 O O22 1 0.932 0.187 0.305 1.0 O O23 1 0.250 0.478 0.118 1.0 O O24 1 0.250 0.054 0.118 1.0 O O25 1 0.750 0.725 0.085 1.0 [/CIF]

MgSn

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.930 _cell_length_b 5.930 _cell_length_c 5.031 _cell_angle_alpha 73.613 _cell_angle_beta 73.613 _cell_angle_gamma 34.609 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSn _chemical_formula_sum 'Mg2 Sn2' _cell_volume 95.974 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.373 0.373 0.769 1.0 Mg Mg1 1 0.627 0.627 0.231 1.0 Sn Sn2 1 0.111 0.111 0.745 1.0 Sn Sn3 1 0.889 0.889 0.255 1.0 [/CIF]

Na3Al2P2O8F3

Cmc2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.885 _cell_length_b 6.885 _cell_length_c 8.857 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 99.714 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Al2P2O8F3 _chemical_formula_sum 'Na6 Al4 P4 O16 F6' _cell_volume 413.828 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.525 0.525 0.989 1.0 Na Na1 1 0.761 0.761 0.222 1.0 Na Na2 1 0.111 0.111 0.356 1.0 Na Na3 1 0.239 0.239 0.722 1.0 Na Na4 1 0.475 0.475 0.489 1.0 Na Na5 1 0.889 0.889 0.856 1.0 Al Al6 1 0.426 0.066 0.004 1.0 Al Al7 1 0.066 0.426 0.004 1.0 Al Al8 1 0.934 0.574 0.504 1.0 Al Al9 1 0.574 0.934 0.504 1.0 P P10 1 0.748 0.251 0.248 1.0 P P11 1 0.251 0.748 0.248 1.0 P P12 1 0.252 0.749 0.748 1.0 P P13 1 0.749 0.252 0.748 1.0 O O14 1 0.565 0.242 0.148 1.0 O O15 1 0.737 0.064 0.348 1.0 O O16 1 0.937 0.258 0.154 1.0 O O17 1 0.762 0.439 0.348 1.0 O O18 1 0.242 0.565 0.148 1.0 O O19 1 0.064 0.737 0.348 1.0 O O20 1 0.258 0.937 0.154 1.0 O O21 1 0.439 0.762 0.348 1.0 O O22 1 0.063 0.742 0.654 1.0 O O23 1 0.238 0.561 0.848 1.0 O O24 1 0.435 0.758 0.648 1.0 O O25 1 0.263 0.936 0.848 1.0 O O26 1 0.742 0.063 0.654 1.0 O O27 1 0.561 0.238 0.848 1.0 O O28 1 0.758 0.435 0.648 1.0 O O29 1 0.936 0.263 0.848 1.0 F F30 1 0.250 0.250 0.996 1.0 F F31 1 0.599 0.888 0.004 1.0 F F32 1 0.888 0.599 0.004 1.0 F F33 1 0.750 0.750 0.496 1.0 F F34 1 0.112 0.401 0.504 1.0 F F35 1 0.401 0.112 0.504 1.0 [/CIF]

Mg2Si

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.161 _cell_length_b 6.593 _cell_length_c 7.721 _cell_angle_alpha 108.195 _cell_angle_beta 100.868 _cell_angle_gamma 97.974 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Si _chemical_formula_sum 'Mg8 Si4' _cell_volume 239.527 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.119 0.604 0.248 1.0 Mg Mg1 1 0.241 0.921 0.048 1.0 Mg Mg2 1 0.881 0.396 0.752 1.0 Mg Mg3 1 0.617 0.398 0.334 1.0 Mg Mg4 1 0.291 0.065 0.597 1.0 Mg Mg5 1 0.759 0.079 0.952 1.0 Mg Mg6 1 0.709 0.935 0.403 1.0 Mg Mg7 1 0.383 0.602 0.666 1.0 Si Si8 1 0.918 0.768 0.671 1.0 Si Si9 1 0.082 0.232 0.329 1.0 Si Si10 1 0.348 0.325 0.948 1.0 Si Si11 1 0.652 0.675 0.052 1.0 [/CIF]

TmB2Rh3

P6/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.342 _cell_length_b 5.342 _cell_length_c 3.140 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmB2Rh3 _chemical_formula_sum 'Tm1 B2 Rh3' _cell_volume 77.606 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.000 0.000 0.500 1.0 B B1 1 0.667 0.333 0.500 1.0 B B2 1 0.333 0.667 0.500 1.0 Rh Rh3 1 0.500 0.000 0.000 1.0 Rh Rh4 1 0.500 0.500 0.000 1.0 Rh Rh5 1 0.000 0.500 0.000 1.0 [/CIF]

NdCoSi2

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.041 _cell_length_b 4.157 _cell_length_c 8.418 _cell_angle_alpha 104.297 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdCoSi2 _chemical_formula_sum 'Nd2 Co2 Si4' _cell_volume 137.044 _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 0.250 0.892 0.785 1.0 Nd Nd1 1 0.750 0.108 0.215 1.0 Co Co2 1 0.750 0.318 0.636 1.0 Co Co3 1 0.250 0.682 0.364 1.0 Si Si4 1 0.250 0.250 0.500 1.0 Si Si5 1 0.750 0.750 0.500 1.0 Si Si6 1 0.750 0.456 0.912 1.0 Si Si7 1 0.250 0.544 0.088 1.0 [/CIF]

CaMn6O5F7

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.190 _cell_length_b 6.013 _cell_length_c 6.501 _cell_angle_alpha 86.376 _cell_angle_beta 73.514 _cell_angle_gamma 72.843 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMn6O5F7 _chemical_formula_sum 'Ca1 Mn6 O5 F7' _cell_volume 257.438 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.706 0.292 0.798 1.0 Mn Mn1 1 0.855 0.724 0.603 1.0 Mn Mn2 1 0.678 0.351 0.312 1.0 Mn Mn3 1 0.325 0.783 0.600 1.0 Mn Mn4 1 0.171 0.308 0.318 1.0 Mn Mn5 1 0.510 0.930 0.070 1.0 Mn Mn6 1 0.001 0.946 0.047 1.0 O O7 1 0.636 0.561 0.544 1.0 O O8 1 0.964 0.198 0.258 1.0 O O9 1 0.713 0.090 0.119 1.0 O O10 1 0.007 0.861 0.765 1.0 O O11 1 0.319 0.015 0.364 1.0 F F12 1 0.608 0.017 0.684 1.0 F F13 1 0.350 0.295 0.019 1.0 F F14 1 0.301 0.837 0.944 1.0 F F15 1 0.374 0.456 0.390 1.0 F F16 1 0.684 0.579 0.028 1.0 F F17 1 0.014 0.367 0.632 1.0 F F18 1 0.024 0.652 0.277 1.0 [/CIF]

Ti8Ga3Co4Si

R3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.306 _cell_length_b 4.306 _cell_length_c 14.143 _cell_angle_alpha 81.244 _cell_angle_beta 98.756 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti8Ga3Co4Si _chemical_formula_sum 'Ti8 Ga3 Co4 Si1' _cell_volume 223.544 _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 0.250 0.750 0.750 1.0 Ti Ti1 1 0.500 0.500 0.501 1.0 Ti Ti2 1 0.999 0.001 0.998 1.0 Ti Ti3 1 0.750 0.250 0.249 1.0 Ti Ti4 1 0.313 0.687 0.938 1.0 Ti Ti5 1 0.563 0.437 0.690 1.0 Ti Ti6 1 0.063 0.937 0.189 1.0 Ti Ti7 1 0.813 0.187 0.438 1.0 Ga Ga8 1 0.687 0.313 0.062 1.0 Ga Ga9 1 0.437 0.563 0.312 1.0 Ga Ga10 1 0.188 0.812 0.563 1.0 Co Co11 1 0.375 0.625 0.125 1.0 Co Co12 1 0.125 0.875 0.376 1.0 Co Co13 1 0.877 0.123 0.630 1.0 Co Co14 1 0.624 0.376 0.871 1.0 Si Si15 1 0.936 0.064 0.809 1.0 [/CIF]