Datasets:

kjappelbaum

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chemnlp-mp-cifs

like 0

Ga3Co

P4_2/mnm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.181 _cell_length_b 6.181 _cell_length_c 6.394 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga3Co _chemical_formula_sum 'Ga12 Co4' _cell_volume 244.261 _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 Ga Ga0 1 0.000 0.000 0.250 1.0 Ga Ga1 1 0.000 0.000 0.750 1.0 Ga Ga2 1 0.500 0.500 0.250 1.0 Ga Ga3 1 0.500 0.500 0.750 1.0 Ga Ga4 1 0.152 0.348 0.993 1.0 Ga Ga5 1 0.348 0.848 0.007 1.0 Ga Ga6 1 0.652 0.152 0.007 1.0 Ga Ga7 1 0.848 0.652 0.993 1.0 Ga Ga8 1 0.848 0.652 0.507 1.0 Ga Ga9 1 0.152 0.348 0.507 1.0 Ga Ga10 1 0.348 0.848 0.493 1.0 Ga Ga11 1 0.652 0.152 0.493 1.0 Co Co12 1 0.344 0.156 0.250 1.0 Co Co13 1 0.156 0.656 0.750 1.0 Co Co14 1 0.844 0.344 0.750 1.0 Co Co15 1 0.656 0.844 0.250 1.0 [/CIF]

NiH14C2N10(ClO3)2

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.964 _cell_length_b 13.227 _cell_length_c 8.098 _cell_angle_alpha 90.000 _cell_angle_beta 118.933 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH14C2N10(ClO3)2 _chemical_formula_sum 'Ni2 H28 C4 N20 Cl4 O12' _cell_volume 746.546 _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 Ni Ni0 1 0.000 0.000 0.500 1.0 Ni Ni1 1 0.000 0.500 0.000 1.0 H H2 1 0.281 0.868 0.653 1.0 H H3 1 0.281 0.632 0.153 1.0 H H4 1 0.719 0.132 0.347 1.0 H H5 1 0.719 0.368 0.847 1.0 H H6 1 0.260 0.056 0.097 1.0 H H7 1 0.260 0.444 0.597 1.0 H H8 1 0.740 0.944 0.903 1.0 H H9 1 0.740 0.556 0.403 1.0 H H10 1 0.103 0.816 0.465 1.0 H H11 1 0.103 0.684 0.965 1.0 H H12 1 0.897 0.184 0.535 1.0 H H13 1 0.897 0.316 0.035 1.0 H H14 1 0.361 0.846 0.400 1.0 H H15 1 0.361 0.654 0.900 1.0 H H16 1 0.639 0.154 0.600 1.0 H H17 1 0.639 0.346 0.100 1.0 H H18 1 0.400 0.212 0.647 1.0 H H19 1 0.400 0.288 0.147 1.0 H H20 1 0.600 0.788 0.353 1.0 H H21 1 0.600 0.712 0.853 1.0 H H22 1 0.418 0.953 0.202 1.0 H H23 1 0.418 0.547 0.702 1.0 H H24 1 0.582 0.047 0.798 1.0 H H25 1 0.582 0.453 0.298 1.0 H H26 1 0.420 0.290 0.509 1.0 H H27 1 0.420 0.210 0.009 1.0 H H28 1 0.580 0.710 0.491 1.0 H H29 1 0.580 0.790 0.991 1.0 C C30 1 0.222 0.982 0.293 1.0 C C31 1 0.222 0.518 0.793 1.0 C C32 1 0.778 0.018 0.707 1.0 C C33 1 0.778 0.482 0.207 1.0 N N34 1 0.181 0.882 0.516 1.0 N N35 1 0.181 0.618 0.016 1.0 N N36 1 0.819 0.118 0.484 1.0 N N37 1 0.819 0.382 0.984 1.0 N N38 1 0.275 0.903 0.411 1.0 N N39 1 0.275 0.597 0.911 1.0 N N40 1 0.725 0.097 0.589 1.0 N N41 1 0.725 0.403 0.089 1.0 N N42 1 0.303 0.996 0.185 1.0 N N43 1 0.303 0.504 0.685 1.0 N N44 1 0.697 0.004 0.815 1.0 N N45 1 0.697 0.496 0.315 1.0 N N46 1 0.086 0.043 0.300 1.0 N N47 1 0.086 0.457 0.800 1.0 N N48 1 0.914 0.957 0.700 1.0 N N49 1 0.914 0.543 0.200 1.0 N N50 1 0.024 0.127 0.192 1.0 N N51 1 0.024 0.373 0.692 1.0 N N52 1 0.976 0.873 0.808 1.0 N N53 1 0.976 0.627 0.308 1.0 Cl Cl54 1 0.714 0.905 0.243 1.0 Cl Cl55 1 0.714 0.595 0.743 1.0 Cl Cl56 1 0.286 0.095 0.757 1.0 Cl Cl57 1 0.286 0.405 0.257 1.0 O O58 1 0.907 0.181 0.214 1.0 O O59 1 0.907 0.319 0.714 1.0 O O60 1 0.093 0.819 0.786 1.0 O O61 1 0.093 0.681 0.286 1.0 O O62 1 0.079 0.150 0.075 1.0 O O63 1 0.079 0.350 0.575 1.0 O O64 1 0.921 0.850 0.925 1.0 O O65 1 0.921 0.650 0.425 1.0 O O66 1 0.494 0.248 0.622 1.0 O O67 1 0.494 0.252 0.122 1.0 O O68 1 0.506 0.752 0.378 1.0 O O69 1 0.506 0.748 0.878 1.0 [/CIF]

MgMn6(O5F)2

Pm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.073 _cell_length_b 5.167 _cell_length_c 8.762 _cell_angle_alpha 89.998 _cell_angle_beta 90.006 _cell_angle_gamma 101.201 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn6(O5F)2 _chemical_formula_sum 'Mg1 Mn6 O10 F2' _cell_volume 225.288 _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 0.520 0.046 0.666 1.0 Mn Mn1 1 0.020 0.989 0.009 1.0 Mn Mn2 1 0.020 0.989 0.324 1.0 Mn Mn3 1 0.016 0.965 0.667 1.0 Mn Mn4 1 0.452 0.544 0.841 1.0 Mn Mn5 1 0.516 0.498 0.167 1.0 Mn Mn6 1 0.452 0.544 0.492 1.0 O O7 1 0.187 0.842 0.167 1.0 O O8 1 0.214 0.851 0.507 1.0 O O9 1 0.214 0.851 0.826 1.0 O O10 1 0.302 0.312 0.002 1.0 O O11 1 0.302 0.312 0.331 1.0 O O12 1 0.303 0.322 0.667 1.0 O O13 1 0.714 0.685 0.997 1.0 O O14 1 0.714 0.685 0.336 1.0 O O15 1 0.662 0.712 0.667 1.0 O O16 1 0.850 0.133 0.167 1.0 F F17 1 0.819 0.150 0.510 1.0 F F18 1 0.819 0.150 0.824 1.0 [/CIF]

Na2CeO3

P4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.270 _cell_length_b 4.270 _cell_length_c 4.689 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CeO3 _chemical_formula_sum 'Na2 Ce1 O3' _cell_volume 85.500 _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 0.500 0.000 0.500 1.0 Na Na1 1 0.000 0.500 0.500 1.0 Ce Ce2 1 0.000 0.000 0.000 1.0 O O3 1 0.500 0.000 0.000 1.0 O O4 1 0.000 0.500 0.000 1.0 O O5 1 0.000 0.000 0.500 1.0 [/CIF]

Na11Zr8Si7P5O48

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.147 _cell_length_b 9.160 _cell_length_c 16.214 _cell_angle_alpha 106.091 _cell_angle_beta 90.224 _cell_angle_gamma 119.765 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na11Zr8Si7P5O48 _chemical_formula_sum 'Na11 Zr8 Si7 P5 O48' _cell_volume 1116.693 _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 0.914 0.407 0.844 1.0 Na Na1 1 0.745 0.527 0.739 1.0 Na Na2 1 0.504 0.643 0.880 1.0 Na Na3 1 0.411 0.401 0.341 1.0 Na Na4 1 0.995 0.366 0.623 1.0 Na Na5 1 0.239 0.516 0.243 1.0 Na Na6 1 0.145 0.869 0.927 1.0 Na Na7 1 0.025 0.650 0.376 1.0 Na Na8 1 0.513 0.376 0.117 1.0 Na Na9 1 0.481 0.456 0.512 1.0 Na Na10 1 0.670 0.932 0.411 1.0 Zr Zr11 1 0.134 0.211 0.719 1.0 Zr Zr12 1 0.374 0.200 0.974 1.0 Zr Zr13 1 0.640 0.215 0.216 1.0 Zr Zr14 1 0.121 0.795 0.530 1.0 Zr Zr15 1 0.877 0.199 0.476 1.0 Zr Zr16 1 0.376 0.795 0.775 1.0 Zr Zr17 1 0.625 0.797 0.028 1.0 Zr Zr18 1 0.871 0.798 0.277 1.0 Si Si19 1 0.869 0.709 0.877 1.0 Si Si20 1 0.327 0.701 0.625 1.0 Si Si21 1 0.908 0.988 0.632 1.0 Si Si22 1 0.600 0.015 0.869 1.0 Si Si23 1 0.369 0.707 0.379 1.0 Si Si24 1 0.819 0.703 0.127 1.0 Si Si25 1 0.093 0.007 0.371 1.0 P P26 1 0.172 0.293 0.873 1.0 P P27 1 0.635 0.299 0.618 1.0 P P28 1 0.400 0.984 0.132 1.0 P P29 1 0.671 0.296 0.373 1.0 P P30 1 0.136 0.299 0.121 1.0 O O31 1 0.933 0.090 0.956 1.0 O O32 1 0.284 0.691 0.711 1.0 O O33 1 0.078 0.728 0.851 1.0 O O34 1 0.761 0.691 0.970 1.0 O O35 1 0.434 0.093 0.455 1.0 O O36 1 0.689 0.506 0.887 1.0 O O37 1 0.942 0.906 0.805 1.0 O O38 1 0.316 0.518 0.621 1.0 O O39 1 0.777 0.697 0.213 1.0 O O40 1 0.093 0.159 0.632 1.0 O O41 1 0.955 0.849 0.611 1.0 O O42 1 0.573 0.718 0.357 1.0 O O43 1 0.572 0.871 0.946 1.0 O O44 1 0.346 0.312 0.878 1.0 O O45 1 0.863 0.189 0.780 1.0 O O46 1 0.657 0.838 0.726 1.0 O O47 1 0.133 0.672 0.626 1.0 O O48 1 0.928 0.127 0.557 1.0 O O49 1 0.262 0.688 0.470 1.0 O O50 1 0.541 0.147 0.895 1.0 O O51 1 0.429 0.869 0.858 1.0 O O52 1 0.197 0.511 0.382 1.0 O O53 1 0.190 0.473 0.869 1.0 O O54 1 0.457 0.912 0.304 1.0 O O55 1 0.554 0.103 0.687 1.0 O O56 1 0.797 0.512 0.129 1.0 O O57 1 0.800 0.477 0.616 1.0 O O58 1 0.563 0.135 0.139 1.0 O O59 1 0.449 0.856 0.111 1.0 O O60 1 0.759 0.334 0.528 1.0 O O61 1 0.070 0.866 0.446 1.0 O O62 1 0.849 0.314 0.374 1.0 O O63 1 0.353 0.173 0.280 1.0 O O64 1 0.158 0.833 0.221 1.0 O O65 1 0.628 0.678 0.127 1.0 O O66 1 0.420 0.116 0.061 1.0 O O67 1 0.444 0.285 0.639 1.0 O O68 1 0.040 0.145 0.392 1.0 O O69 1 0.911 0.848 0.365 1.0 O O70 1 0.219 0.295 0.792 1.0 O O71 1 0.687 0.474 0.373 1.0 O O72 1 0.062 0.106 0.191 1.0 O O73 1 0.300 0.481 0.117 1.0 O O74 1 0.576 0.924 0.537 1.0 O O75 1 0.258 0.328 0.032 1.0 O O76 1 0.936 0.272 0.147 1.0 O O77 1 0.713 0.306 0.291 1.0 O O78 1 0.072 0.919 0.039 1.0 [/CIF]

Li2V4CuNiO12

C2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.854 _cell_length_b 6.854 _cell_length_c 5.802 _cell_angle_alpha 74.436 _cell_angle_beta 74.436 _cell_angle_gamma 83.166 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2V4CuNiO12 _chemical_formula_sum 'Li2 V4 Cu1 Ni1 O12' _cell_volume 252.648 _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 0.756 0.244 0.500 1.0 Li Li1 1 0.241 0.759 0.000 1.0 V V2 1 0.799 0.609 0.016 1.0 V V3 1 0.607 0.804 0.519 1.0 V V4 1 0.391 0.201 0.984 1.0 V V5 1 0.196 0.393 0.481 1.0 Cu Cu6 1 0.905 0.095 0.000 1.0 Ni Ni7 1 0.084 0.916 0.500 1.0 O O8 1 0.985 0.787 0.890 1.0 O O9 1 0.905 0.369 0.073 1.0 O O10 1 0.798 0.980 0.412 1.0 O O11 1 0.636 0.636 0.813 1.0 O O12 1 0.631 0.095 0.927 1.0 O O13 1 0.648 0.638 0.309 1.0 O O14 1 0.364 0.364 0.187 1.0 O O15 1 0.363 0.903 0.577 1.0 O O16 1 0.362 0.352 0.691 1.0 O O17 1 0.213 0.015 0.110 1.0 O O18 1 0.097 0.637 0.423 1.0 O O19 1 0.020 0.202 0.588 1.0 [/CIF]

KLaNb4O12

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.685 _cell_length_b 5.685 _cell_length_c 7.983 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 91.666 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaNb4O12 _chemical_formula_sum 'K1 La1 Nb4 O12' _cell_volume 257.936 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.996 0.004 0.500 1.0 La La1 1 0.487 0.513 0.000 1.0 Nb Nb2 1 0.489 0.016 0.252 1.0 Nb Nb3 1 0.489 0.016 0.748 1.0 Nb Nb4 1 0.984 0.511 0.748 1.0 Nb Nb5 1 0.984 0.511 0.252 1.0 O O6 1 0.279 0.269 0.236 1.0 O O7 1 0.731 0.721 0.236 1.0 O O8 1 0.731 0.721 0.764 1.0 O O9 1 0.279 0.269 0.764 1.0 O O10 1 0.252 0.748 0.214 1.0 O O11 1 0.769 0.231 0.263 1.0 O O12 1 0.769 0.231 0.737 1.0 O O13 1 0.252 0.748 0.786 1.0 O O14 1 0.528 0.026 0.000 1.0 O O15 1 0.480 0.980 0.500 1.0 O O16 1 0.974 0.472 0.000 1.0 O O17 1 0.020 0.520 0.500 1.0 [/CIF]

Zr3Sn

I4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.677 _cell_length_b 5.677 _cell_length_c 5.677 _cell_angle_alpha 134.907 _cell_angle_beta 134.907 _cell_angle_gamma 65.675 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Sn _chemical_formula_sum 'Zr3 Sn1' _cell_volume 90.391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.500 0.500 0.000 1.0 Zr Zr1 1 0.250 0.750 0.500 1.0 Zr Zr2 1 0.750 0.250 0.500 1.0 Sn Sn3 1 0.000 0.000 0.000 1.0 [/CIF]

MgCd

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.473 _cell_length_b 3.473 _cell_length_c 3.473 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCd _chemical_formula_sum 'Mg1 Cd1' _cell_volume 41.894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.500 0.500 1.0 Cd Cd1 1 0.000 0.000 0.000 1.0 [/CIF]

K2O

Pbca

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.789 _cell_length_b 6.572 _cell_length_c 6.351 _cell_angle_alpha 89.998 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2O _chemical_formula_sum 'K16 O8' _cell_volume 533.785 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.020 0.738 0.001 1.0 K K1 1 0.020 0.762 0.501 1.0 K K2 1 0.205 0.123 0.141 1.0 K K3 1 0.205 0.377 0.641 1.0 K K4 1 0.295 0.877 0.641 1.0 K K5 1 0.295 0.623 0.141 1.0 K K6 1 0.480 0.238 0.001 1.0 K K7 1 0.480 0.262 0.501 1.0 K K8 1 0.520 0.738 0.499 1.0 K K9 1 0.520 0.762 0.999 1.0 K K10 1 0.705 0.123 0.359 1.0 K K11 1 0.705 0.377 0.859 1.0 K K12 1 0.795 0.623 0.359 1.0 K K13 1 0.795 0.877 0.859 1.0 K K14 1 0.980 0.238 0.499 1.0 K K15 1 0.980 0.262 0.999 1.0 O O16 1 0.115 0.028 0.766 1.0 O O17 1 0.115 0.472 0.266 1.0 O O18 1 0.385 0.972 0.266 1.0 O O19 1 0.385 0.528 0.766 1.0 O O20 1 0.615 0.028 0.734 1.0 O O21 1 0.615 0.472 0.234 1.0 O O22 1 0.885 0.528 0.734 1.0 O O23 1 0.885 0.972 0.234 1.0 [/CIF]

Sr3(AlP2)2

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.683 _cell_length_b 8.337 _cell_length_c 8.337 _cell_angle_alpha 75.265 _cell_angle_beta 89.028 _cell_angle_gamma 89.028 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3(AlP2)2 _chemical_formula_sum 'Sr6 Al4 P8' _cell_volume 449.104 _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 0.544 0.008 0.747 1.0 Sr Sr1 1 0.956 0.253 0.992 1.0 Sr Sr2 1 0.456 0.992 0.253 1.0 Sr Sr3 1 0.044 0.747 0.008 1.0 Sr Sr4 1 0.250 0.402 0.598 1.0 Sr Sr5 1 0.750 0.598 0.402 1.0 Al Al6 1 0.419 0.418 0.172 1.0 Al Al7 1 0.081 0.828 0.582 1.0 Al Al8 1 0.581 0.582 0.828 1.0 Al Al9 1 0.919 0.172 0.418 1.0 P P10 1 0.476 0.297 0.941 1.0 P P11 1 0.024 0.059 0.703 1.0 P P12 1 0.921 0.582 0.740 1.0 P P13 1 0.579 0.260 0.418 1.0 P P14 1 0.079 0.418 0.260 1.0 P P15 1 0.421 0.740 0.582 1.0 P P16 1 0.976 0.941 0.297 1.0 P P17 1 0.524 0.703 0.059 1.0 [/CIF]

SmY3O6

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.249 _cell_length_b 9.262 _cell_length_c 9.262 _cell_angle_alpha 109.477 _cell_angle_beta 109.450 _cell_angle_gamma 109.453 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmY3O6 _chemical_formula_sum 'Sm4 Y12 O24' _cell_volume 611.057 _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 1.000 0.999 0.499 1.0 Sm Sm1 1 1.000 0.502 0.000 1.0 Sm Sm2 1 0.500 0.500 0.502 1.0 Sm Sm3 1 0.252 0.219 0.970 1.0 Y Y4 1 0.501 0.999 1.000 1.0 Y Y5 1 0.748 0.782 0.031 1.0 Y Y6 1 0.469 0.753 0.219 1.0 Y Y7 1 0.029 0.250 0.282 1.0 Y Y8 1 0.717 0.968 0.751 1.0 Y Y9 1 0.219 0.471 0.750 1.0 Y Y10 1 0.250 0.719 0.470 1.0 Y Y11 1 0.750 0.281 0.530 1.0 Y Y12 1 0.782 0.531 0.250 1.0 Y Y13 1 0.282 0.031 0.250 1.0 Y Y14 1 0.969 0.749 0.718 1.0 Y Y15 1 0.533 0.248 0.782 1.0 O O16 1 0.267 0.513 0.542 1.0 O O17 1 0.469 0.731 0.957 1.0 O O18 1 0.230 0.953 0.969 1.0 O O19 1 0.725 0.755 0.267 1.0 O O20 1 0.010 0.541 0.766 1.0 O O21 1 0.512 0.745 0.470 1.0 O O22 1 0.029 0.987 0.254 1.0 O O23 1 0.233 0.776 0.246 1.0 O O24 1 0.457 0.968 0.730 1.0 O O25 1 0.245 0.476 0.013 1.0 O O26 1 0.958 0.232 0.488 1.0 O O27 1 0.745 0.732 0.776 1.0 O O28 1 0.543 0.032 0.270 1.0 O O29 1 0.042 0.768 0.511 1.0 O O30 1 0.754 0.530 0.987 1.0 O O31 1 0.256 0.268 0.231 1.0 O O32 1 0.966 0.008 0.740 1.0 O O33 1 0.769 0.225 0.756 1.0 O O34 1 0.989 0.458 0.232 1.0 O O35 1 0.489 0.255 0.530 1.0 O O36 1 0.276 0.246 0.729 1.0 O O37 1 0.770 0.043 0.032 1.0 O O38 1 0.731 0.488 0.457 1.0 O O39 1 0.536 0.268 0.043 1.0 [/CIF]

SrPb3S4

R-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.067 _cell_length_b 14.067 _cell_length_c 14.067 _cell_angle_alpha 17.366 _cell_angle_beta 17.366 _cell_angle_gamma 17.366 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrPb3S4 _chemical_formula_sum 'Sr1 Pb3 S4' _cell_volume 216.383 _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 0.000 1.0 Pb Pb1 1 0.250 0.250 0.250 1.0 Pb Pb2 1 0.500 0.500 0.500 1.0 Pb Pb3 1 0.750 0.750 0.750 1.0 S S4 1 0.125 0.125 0.125 1.0 S S5 1 0.375 0.375 0.375 1.0 S S6 1 0.625 0.625 0.625 1.0 S S7 1 0.875 0.875 0.875 1.0 [/CIF]

RbSb2Au3S5

Pnnm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.158 _cell_length_b 12.797 _cell_length_c 26.645 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSb2Au3S5 _chemical_formula_sum 'Rb8 Sb16 Au24 S40' _cell_volume 2440.742 _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 Rb Rb0 1 0.000 0.322 0.983 1.0 Rb Rb1 1 0.000 0.678 0.017 1.0 Rb Rb2 1 0.500 0.839 0.931 1.0 Rb Rb3 1 0.500 0.822 0.517 1.0 Rb Rb4 1 0.000 0.339 0.569 1.0 Rb Rb5 1 0.000 0.661 0.431 1.0 Rb Rb6 1 0.500 0.161 0.069 1.0 Rb Rb7 1 0.500 0.178 0.483 1.0 Sb Sb8 1 0.000 0.967 0.625 1.0 Sb Sb9 1 0.500 0.933 0.346 1.0 Sb Sb10 1 0.000 0.952 0.116 1.0 Sb Sb11 1 0.000 0.433 0.154 1.0 Sb Sb12 1 0.000 0.033 0.375 1.0 Sb Sb13 1 0.000 0.048 0.884 1.0 Sb Sb14 1 0.000 0.567 0.846 1.0 Sb Sb15 1 0.500 0.182 0.896 1.0 Sb Sb16 1 0.500 0.818 0.104 1.0 Sb Sb17 1 0.500 0.067 0.654 1.0 Sb Sb18 1 0.500 0.452 0.384 1.0 Sb Sb19 1 0.500 0.548 0.616 1.0 Sb Sb20 1 0.500 0.533 0.125 1.0 Sb Sb21 1 0.000 0.682 0.604 1.0 Sb Sb22 1 0.000 0.318 0.396 1.0 Sb Sb23 1 0.500 0.467 0.875 1.0 Au Au24 1 0.000 0.194 0.181 1.0 Au Au25 1 0.751 0.014 0.767 1.0 Au Au26 1 0.253 0.186 0.306 1.0 Au Au27 1 0.247 0.686 0.194 1.0 Au Au28 1 0.249 0.014 0.767 1.0 Au Au29 1 0.751 0.986 0.233 1.0 Au Au30 1 0.500 0.694 0.319 1.0 Au Au31 1 0.249 0.986 0.233 1.0 Au Au32 1 0.747 0.186 0.306 1.0 Au Au33 1 0.500 0.231 0.213 1.0 Au Au34 1 0.253 0.814 0.694 1.0 Au Au35 1 0.500 0.769 0.787 1.0 Au Au36 1 0.251 0.514 0.733 1.0 Au Au37 1 0.251 0.486 0.267 1.0 Au Au38 1 0.000 0.269 0.713 1.0 Au Au39 1 0.500 0.306 0.681 1.0 Au Au40 1 0.000 0.731 0.287 1.0 Au Au41 1 0.247 0.314 0.806 1.0 Au Au42 1 0.747 0.814 0.694 1.0 Au Au43 1 0.000 0.806 0.819 1.0 Au Au44 1 0.749 0.486 0.267 1.0 Au Au45 1 0.753 0.686 0.194 1.0 Au Au46 1 0.749 0.514 0.733 1.0 Au Au47 1 0.753 0.314 0.806 1.0 S S48 1 0.250 0.086 0.589 1.0 S S49 1 0.000 0.914 0.279 1.0 S S50 1 0.000 0.139 0.097 1.0 S S51 1 0.250 0.594 0.553 1.0 S S52 1 0.750 0.906 0.053 1.0 S S53 1 0.000 0.086 0.721 1.0 S S54 1 0.500 0.759 0.237 1.0 S S55 1 0.500 0.586 0.779 1.0 S S56 1 0.750 0.414 0.089 1.0 S S57 1 0.250 0.586 0.911 1.0 S S58 1 0.500 0.662 0.050 1.0 S S59 1 0.500 0.361 0.597 1.0 S S60 1 0.000 0.259 0.263 1.0 S S61 1 0.000 0.741 0.737 1.0 S S62 1 0.000 0.861 0.903 1.0 S S63 1 0.750 0.914 0.411 1.0 S S64 1 0.250 0.414 0.089 1.0 S S65 1 0.250 0.406 0.447 1.0 S S66 1 0.500 0.135 0.358 1.0 S S67 1 0.750 0.086 0.589 1.0 S S68 1 0.250 0.906 0.053 1.0 S S69 1 0.500 0.945 0.812 1.0 S S70 1 0.750 0.406 0.447 1.0 S S71 1 0.000 0.162 0.450 1.0 S S72 1 0.750 0.586 0.911 1.0 S S73 1 0.500 0.865 0.642 1.0 S S74 1 0.000 0.635 0.142 1.0 S S75 1 0.750 0.594 0.553 1.0 S S76 1 0.250 0.094 0.947 1.0 S S77 1 0.500 0.055 0.188 1.0 S S78 1 0.750 0.094 0.947 1.0 S S79 1 0.500 0.241 0.763 1.0 S S80 1 0.500 0.414 0.221 1.0 S S81 1 0.000 0.838 0.550 1.0 S S82 1 0.250 0.914 0.411 1.0 S S83 1 0.000 0.445 0.688 1.0 S S84 1 0.500 0.639 0.403 1.0 S S85 1 0.000 0.365 0.858 1.0 S S86 1 0.500 0.338 0.950 1.0 S S87 1 0.000 0.555 0.312 1.0 [/CIF]

ErAl

Pbcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.550 _cell_length_b 5.771 _cell_length_c 11.284 _cell_angle_alpha 89.998 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErAl _chemical_formula_sum 'Er8 Al8' _cell_volume 361.400 _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 Er Er0 1 0.750 0.162 0.484 1.0 Er Er1 1 0.250 0.838 0.516 1.0 Er Er2 1 0.250 0.162 0.016 1.0 Er Er3 1 0.750 0.838 0.984 1.0 Er Er4 1 0.750 0.400 0.168 1.0 Er Er5 1 0.250 0.600 0.832 1.0 Er Er6 1 0.250 0.400 0.332 1.0 Er Er7 1 0.750 0.600 0.668 1.0 Al Al8 1 0.500 0.931 0.250 1.0 Al Al9 1 0.000 0.069 0.750 1.0 Al Al10 1 0.500 0.069 0.750 1.0 Al Al11 1 1.000 0.931 0.250 1.0 Al Al12 1 0.750 0.661 0.402 1.0 Al Al13 1 0.250 0.339 0.598 1.0 Al Al14 1 0.250 0.661 0.098 1.0 Al Al15 1 0.750 0.339 0.902 1.0 [/CIF]

CaMg6CoO8

P4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.627 _cell_length_b 4.374 _cell_length_c 4.374 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMg6CoO8 _chemical_formula_sum 'Ca1 Mg6 Co1 O8' _cell_volume 165.085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.000 0.000 0.000 1.0 Mg Mg1 1 0.000 0.500 0.500 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Mg Mg3 1 0.257 0.000 0.500 1.0 Mg Mg4 1 0.743 0.000 0.500 1.0 Mg Mg5 1 0.257 0.500 0.000 1.0 Mg Mg6 1 0.743 0.500 0.000 1.0 Co Co7 1 0.500 0.000 0.000 1.0 O O8 1 0.263 0.000 0.000 1.0 O O9 1 0.737 0.000 0.000 1.0 O O10 1 0.251 0.500 0.500 1.0 O O11 1 0.749 0.500 0.500 1.0 O O12 1 0.000 0.000 0.500 1.0 O O13 1 0.500 0.000 0.500 1.0 O O14 1 0.000 0.500 0.000 1.0 O O15 1 0.500 0.500 0.000 1.0 [/CIF]

SrF2

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.152 _cell_length_b 4.152 _cell_length_c 5.871 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrF2 _chemical_formula_sum 'Sr2 F4' _cell_volume 87.645 _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 0.333 0.667 0.250 1.0 Sr Sr1 1 0.667 0.333 0.750 1.0 F F2 1 0.000 0.000 0.500 1.0 F F3 1 0.000 0.000 0.000 1.0 F F4 1 0.333 0.667 0.750 1.0 F F5 1 0.667 0.333 0.250 1.0 [/CIF]

CaAl12O19

P6_3mc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.611 _cell_length_b 5.611 _cell_length_c 22.068 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl12O19 _chemical_formula_sum 'Ca2 Al24 O38' _cell_volume 601.704 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.333 0.667 0.749 1.0 Ca Ca1 1 0.667 0.333 0.249 1.0 Al Al2 1 0.667 0.333 0.691 1.0 Al Al3 1 0.333 0.667 0.309 1.0 Al Al4 1 0.333 0.667 0.191 1.0 Al Al5 1 0.667 0.333 0.809 1.0 Al Al6 1 0.667 0.333 0.528 1.0 Al Al7 1 0.333 0.667 0.472 1.0 Al Al8 1 0.333 0.667 0.028 1.0 Al Al9 1 0.667 0.333 0.972 1.0 Al Al10 1 0.000 0.000 0.500 1.0 Al Al11 1 0.000 0.000 0.000 1.0 Al Al12 1 0.831 0.662 0.391 1.0 Al Al13 1 0.831 0.169 0.391 1.0 Al Al14 1 0.338 0.169 0.391 1.0 Al Al15 1 0.168 0.336 0.610 1.0 Al Al16 1 0.168 0.832 0.610 1.0 Al Al17 1 0.664 0.832 0.610 1.0 Al Al18 1 0.169 0.338 0.891 1.0 Al Al19 1 0.169 0.831 0.891 1.0 Al Al20 1 0.662 0.831 0.891 1.0 Al Al21 1 0.832 0.664 0.110 1.0 Al Al22 1 0.832 0.168 0.110 1.0 Al Al23 1 0.336 0.168 0.110 1.0 Al Al24 1 0.000 0.000 0.757 1.0 Al Al25 1 0.000 0.000 0.257 1.0 O O26 1 0.497 0.994 0.649 1.0 O O27 1 0.497 0.503 0.649 1.0 O O28 1 0.006 0.503 0.649 1.0 O O29 1 0.503 0.007 0.351 1.0 O O30 1 0.503 0.497 0.351 1.0 O O31 1 0.993 0.497 0.351 1.0 O O32 1 0.503 0.006 0.149 1.0 O O33 1 0.503 0.497 0.149 1.0 O O34 1 0.994 0.497 0.149 1.0 O O35 1 0.497 0.993 0.851 1.0 O O36 1 0.497 0.503 0.851 1.0 O O37 1 0.007 0.503 0.851 1.0 O O38 1 0.000 0.000 0.649 1.0 O O39 1 0.000 0.000 0.350 1.0 O O40 1 0.000 0.000 0.149 1.0 O O41 1 0.000 0.000 0.850 1.0 O O42 1 0.845 0.689 0.552 1.0 O O43 1 0.845 0.155 0.552 1.0 O O44 1 0.311 0.155 0.552 1.0 O O45 1 0.155 0.310 0.447 1.0 O O46 1 0.155 0.845 0.447 1.0 O O47 1 0.690 0.845 0.447 1.0 O O48 1 0.155 0.311 0.052 1.0 O O49 1 0.155 0.845 0.052 1.0 O O50 1 0.689 0.845 0.052 1.0 O O51 1 0.845 0.690 0.947 1.0 O O52 1 0.845 0.155 0.947 1.0 O O53 1 0.310 0.155 0.947 1.0 O O54 1 0.333 0.667 0.555 1.0 O O55 1 0.667 0.333 0.445 1.0 O O56 1 0.667 0.333 0.055 1.0 O O57 1 0.333 0.667 0.945 1.0 O O58 1 0.819 0.637 0.751 1.0 O O59 1 0.819 0.181 0.751 1.0 O O60 1 0.363 0.181 0.751 1.0 O O61 1 0.181 0.363 0.251 1.0 O O62 1 0.181 0.819 0.251 1.0 O O63 1 0.637 0.819 0.251 1.0 [/CIF]

Th2P2O9

Cmce

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.862 _cell_length_b 5.862 _cell_length_c 12.911 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 104.159 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2P2O9 _chemical_formula_sum 'Th4 P4 O18' _cell_volume 430.222 _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 Th Th0 1 0.292 0.708 0.573 1.0 Th Th1 1 0.708 0.292 0.427 1.0 Th Th2 1 0.208 0.792 0.073 1.0 Th Th3 1 0.792 0.208 0.927 1.0 P P4 1 0.389 0.611 0.859 1.0 P P5 1 0.111 0.889 0.359 1.0 P P6 1 0.611 0.389 0.141 1.0 P P7 1 0.889 0.111 0.641 1.0 O O8 1 0.051 0.949 0.623 1.0 O O9 1 0.984 0.350 0.584 1.0 O O10 1 0.146 0.854 0.245 1.0 O O11 1 0.484 0.850 0.916 1.0 O O12 1 0.650 0.016 0.584 1.0 O O13 1 0.449 0.551 0.123 1.0 O O14 1 0.850 0.484 0.084 1.0 O O15 1 0.646 0.354 0.255 1.0 O O16 1 0.949 0.051 0.377 1.0 O O17 1 0.350 0.984 0.416 1.0 O O18 1 0.354 0.646 0.745 1.0 O O19 1 0.516 0.150 0.084 1.0 O O20 1 0.551 0.449 0.877 1.0 O O21 1 0.500 0.500 0.500 1.0 O O22 1 0.854 0.146 0.755 1.0 O O23 1 0.150 0.516 0.916 1.0 O O24 1 0.016 0.650 0.416 1.0 O O25 1 0.000 0.000 0.000 1.0 [/CIF]

MgFe4(CoO4)2

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.850 _cell_length_b 6.638 _cell_length_c 5.850 _cell_angle_alpha 57.116 _cell_angle_beta 59.921 _cell_angle_gamma 57.116 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe4(CoO4)2 _chemical_formula_sum 'Mg1 Fe4 Co2 O8' _cell_volume 153.180 _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 0.125 0.625 0.125 1.0 Fe Fe1 1 0.912 0.121 0.912 1.0 Fe Fe2 1 0.338 0.129 0.338 1.0 Fe Fe3 1 0.125 0.625 0.625 1.0 Fe Fe4 1 0.625 0.625 0.125 1.0 Co Co5 1 0.625 0.125 0.625 1.0 Co Co6 1 0.625 0.625 0.625 1.0 O O7 1 0.378 0.407 0.378 1.0 O O8 1 0.398 0.390 0.876 1.0 O O9 1 0.361 0.818 0.361 1.0 O O10 1 0.876 0.390 0.398 1.0 O O11 1 0.374 0.860 0.852 1.0 O O12 1 0.889 0.432 0.889 1.0 O O13 1 0.852 0.860 0.374 1.0 O O14 1 0.872 0.843 0.872 1.0 [/CIF]

Dy5Si4

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.438 _cell_length_b 7.673 _cell_length_c 14.548 _cell_angle_alpha 90.000 _cell_angle_beta 89.997 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy5Si4 _chemical_formula_sum 'Dy20 Si16' _cell_volume 830.224 _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 Dy Dy0 1 0.646 0.989 0.750 1.0 Dy Dy1 1 0.146 0.511 0.750 1.0 Dy Dy2 1 0.854 0.489 0.250 1.0 Dy Dy3 1 0.354 0.011 0.250 1.0 Dy Dy4 1 0.970 0.817 0.901 1.0 Dy Dy5 1 0.470 0.683 0.599 1.0 Dy Dy6 1 0.530 0.317 0.099 1.0 Dy Dy7 1 0.030 0.183 0.401 1.0 Dy Dy8 1 0.030 0.183 0.099 1.0 Dy Dy9 1 0.530 0.317 0.401 1.0 Dy Dy10 1 0.470 0.683 0.901 1.0 Dy Dy11 1 0.970 0.817 0.599 1.0 Dy Dy12 1 0.685 0.820 0.123 1.0 Dy Dy13 1 0.185 0.680 0.377 1.0 Dy Dy14 1 0.815 0.320 0.877 1.0 Dy Dy15 1 0.315 0.180 0.623 1.0 Dy Dy16 1 0.315 0.180 0.877 1.0 Dy Dy17 1 0.815 0.320 0.623 1.0 Dy Dy18 1 0.185 0.680 0.123 1.0 Dy Dy19 1 0.685 0.820 0.377 1.0 Si Si20 1 0.763 0.627 0.750 1.0 Si Si21 1 0.263 0.873 0.750 1.0 Si Si22 1 0.737 0.127 0.250 1.0 Si Si23 1 0.237 0.373 0.250 1.0 Si Si24 1 0.018 0.104 0.750 1.0 Si Si25 1 0.518 0.396 0.750 1.0 Si Si26 1 0.482 0.604 0.250 1.0 Si Si27 1 0.982 0.896 0.250 1.0 Si Si28 1 0.857 0.527 0.040 1.0 Si Si29 1 0.357 0.973 0.460 1.0 Si Si30 1 0.643 0.027 0.960 1.0 Si Si31 1 0.143 0.473 0.540 1.0 Si Si32 1 0.143 0.473 0.960 1.0 Si Si33 1 0.643 0.027 0.540 1.0 Si Si34 1 0.357 0.973 0.040 1.0 Si Si35 1 0.857 0.527 0.460 1.0 [/CIF]

Ho2Sc3Si4

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.065 _cell_length_b 7.380 _cell_length_c 13.941 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Sc3Si4 _chemical_formula_sum 'Ho8 Sc12 Si16' _cell_volume 726.952 _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 Ho Ho0 1 0.012 0.176 0.097 1.0 Ho Ho1 1 0.988 0.824 0.903 1.0 Ho Ho2 1 0.488 0.676 0.903 1.0 Ho Ho3 1 0.988 0.824 0.597 1.0 Ho Ho4 1 0.512 0.324 0.097 1.0 Ho Ho5 1 0.012 0.176 0.403 1.0 Ho Ho6 1 0.512 0.324 0.403 1.0 Ho Ho7 1 0.488 0.676 0.597 1.0 Sc Sc8 1 0.163 0.503 0.750 1.0 Sc Sc9 1 0.837 0.497 0.250 1.0 Sc Sc10 1 0.337 0.003 0.250 1.0 Sc Sc11 1 0.663 0.997 0.750 1.0 Sc Sc12 1 0.330 0.177 0.626 1.0 Sc Sc13 1 0.670 0.823 0.374 1.0 Sc Sc14 1 0.170 0.677 0.374 1.0 Sc Sc15 1 0.670 0.823 0.126 1.0 Sc Sc16 1 0.830 0.323 0.626 1.0 Sc Sc17 1 0.330 0.177 0.874 1.0 Sc Sc18 1 0.830 0.323 0.874 1.0 Sc Sc19 1 0.170 0.677 0.126 1.0 Si Si20 1 0.033 0.114 0.750 1.0 Si Si21 1 0.967 0.886 0.250 1.0 Si Si22 1 0.467 0.614 0.250 1.0 Si Si23 1 0.533 0.386 0.750 1.0 Si Si24 1 0.285 0.871 0.750 1.0 Si Si25 1 0.714 0.129 0.250 1.0 Si Si26 1 0.214 0.371 0.250 1.0 Si Si27 1 0.785 0.629 0.750 1.0 Si Si28 1 0.158 0.465 0.539 1.0 Si Si29 1 0.842 0.535 0.461 1.0 Si Si30 1 0.342 0.965 0.461 1.0 Si Si31 1 0.842 0.535 0.039 1.0 Si Si32 1 0.658 0.035 0.539 1.0 Si Si33 1 0.158 0.465 0.961 1.0 Si Si34 1 0.658 0.035 0.961 1.0 Si Si35 1 0.342 0.965 0.039 1.0 [/CIF]

Yb2TeO6

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.782 _cell_length_b 8.782 _cell_length_c 5.094 _cell_angle_alpha 90.344 _cell_angle_beta 89.637 _cell_angle_gamma 119.817 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2TeO6 _chemical_formula_sum 'Yb6 Te3 O18' _cell_volume 340.858 _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 Yb Yb0 1 0.719 0.718 0.500 1.0 Yb Yb1 1 0.005 0.279 0.494 1.0 Yb Yb2 1 0.279 0.006 0.506 1.0 Yb Yb3 1 0.403 0.403 0.000 1.0 Yb Yb4 1 0.001 0.591 0.000 1.0 Yb Yb5 1 0.591 0.001 1.000 1.0 Te Te6 1 0.668 0.333 0.619 1.0 Te Te7 1 0.333 0.668 0.381 1.0 Te Te8 1 0.008 0.008 0.999 1.0 O O9 1 0.813 0.275 0.815 1.0 O O10 1 0.724 0.535 0.820 1.0 O O11 1 0.468 0.189 0.826 1.0 O O12 1 0.535 0.725 0.181 1.0 O O13 1 0.190 0.468 0.175 1.0 O O14 1 0.275 0.812 0.185 1.0 O O15 1 0.552 0.417 0.380 1.0 O O16 1 0.579 0.134 0.379 1.0 O O17 1 0.865 0.447 0.377 1.0 O O18 1 0.054 0.853 0.790 1.0 O O19 1 0.147 0.191 0.765 1.0 O O20 1 0.805 0.946 0.788 1.0 O O21 1 0.191 0.147 0.234 1.0 O O22 1 0.945 0.804 0.210 1.0 O O23 1 0.854 0.054 0.208 1.0 O O24 1 0.417 0.553 0.622 1.0 O O25 1 0.446 0.865 0.624 1.0 O O26 1 0.134 0.578 0.622 1.0 [/CIF]

Na10Ca3Zr5Si6(SO8)6

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 18.525 _cell_length_b 9.258 _cell_length_c 23.306 _cell_angle_alpha 89.818 _cell_angle_beta 89.928 _cell_angle_gamma 120.003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na10Ca3Zr5Si6(SO8)6 _chemical_formula_sum 'Na30 Ca9 Zr15 Si18 S18 O144' _cell_volume 3461.647 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.317 1.000 0.245 1.0 Na Na1 1 0.193 0.363 0.242 1.0 Na Na2 1 0.692 0.373 0.240 1.0 Na Na3 1 0.997 0.643 0.252 1.0 Na Na4 1 0.318 0.614 0.756 1.0 Na Na5 1 0.819 0.625 0.750 1.0 Na Na6 1 0.992 0.359 0.752 1.0 Na Na7 1 0.496 0.374 0.740 1.0 Na Na8 1 0.181 0.011 0.750 1.0 Na Na9 1 0.688 0.014 0.751 1.0 Na Na10 1 0.648 0.344 0.573 1.0 Na Na11 1 0.321 0.677 0.076 1.0 Na Na12 1 0.823 0.682 0.089 1.0 Na Na13 1 0.162 0.323 0.924 1.0 Na Na14 1 1.000 0.313 0.421 1.0 Na Na15 1 0.163 0.025 0.419 1.0 Na Na16 1 0.663 0.023 0.413 1.0 Na Na17 1 0.842 0.676 0.419 1.0 Na Na18 1 0.002 0.005 0.500 1.0 Na Na19 1 0.494 0.020 0.496 1.0 Na Na20 1 0.007 0.033 0.001 1.0 Na Na21 1 0.502 0.033 0.995 1.0 Na Na22 1 0.346 0.362 0.835 1.0 Na Na23 1 0.839 0.335 0.828 1.0 Na Na24 1 0.336 0.370 0.327 1.0 Na Na25 1 0.833 0.339 0.330 1.0 Na Na26 1 0.169 0.656 0.158 1.0 Na Na27 1 0.663 0.659 0.159 1.0 Na Na28 1 0.160 0.658 0.663 1.0 Na Na29 1 0.654 0.659 0.661 1.0 Ca Ca30 1 0.496 0.997 0.352 1.0 Ca Ca31 1 0.337 0.340 0.682 1.0 Ca Ca32 1 0.836 0.336 0.687 1.0 Ca Ca33 1 0.332 0.338 0.184 1.0 Ca Ca34 1 0.832 0.329 0.183 1.0 Ca Ca35 1 0.165 0.656 0.014 1.0 Ca Ca36 1 0.659 0.647 0.015 1.0 Ca Ca37 1 0.162 0.657 0.516 1.0 Ca Ca38 1 0.667 0.665 0.517 1.0 Zr Zr39 1 0.000 0.992 0.352 1.0 Zr Zr40 1 0.998 0.003 0.850 1.0 Zr Zr41 1 0.502 0.998 0.856 1.0 Zr Zr42 1 0.001 0.001 0.653 1.0 Zr Zr43 1 0.503 0.009 0.648 1.0 Zr Zr44 1 0.007 0.998 0.148 1.0 Zr Zr45 1 0.500 1.000 0.147 1.0 Zr Zr46 1 0.333 0.342 0.979 1.0 Zr Zr47 1 0.828 0.326 0.982 1.0 Zr Zr48 1 0.338 0.339 0.486 1.0 Zr Zr49 1 0.836 0.338 0.477 1.0 Zr Zr50 1 0.172 0.663 0.317 1.0 Zr Zr51 1 0.675 0.670 0.318 1.0 Zr Zr52 1 0.157 0.643 0.820 1.0 Zr Zr53 1 0.657 0.653 0.813 1.0 Si Si54 1 0.148 0.992 0.253 1.0 Si Si55 1 0.351 0.707 0.250 1.0 Si Si56 1 0.852 0.708 0.249 1.0 Si Si57 1 0.146 0.296 0.752 1.0 Si Si58 1 0.644 0.292 0.750 1.0 Si Si59 1 0.006 0.714 0.752 1.0 Si Si60 1 0.500 0.713 0.750 1.0 Si Si61 1 0.851 0.990 0.751 1.0 Si Si62 1 0.484 0.330 0.589 1.0 Si Si63 1 0.182 0.330 0.086 1.0 Si Si64 1 0.683 0.333 0.088 1.0 Si Si65 1 0.316 0.669 0.919 1.0 Si Si66 1 0.011 0.356 0.918 1.0 Si Si67 1 0.513 0.363 0.916 1.0 Si Si68 1 0.816 0.965 0.418 1.0 Si Si69 1 0.170 0.367 0.416 1.0 Si Si70 1 0.665 0.363 0.421 1.0 Si Si71 1 0.022 0.669 0.415 1.0 S S72 1 0.645 0.990 0.251 1.0 S S73 1 0.003 0.293 0.251 1.0 S S74 1 0.505 0.299 0.249 1.0 S S75 1 0.354 0.991 0.751 1.0 S S76 1 0.981 0.324 0.584 1.0 S S77 1 0.182 0.037 0.584 1.0 S S78 1 0.685 0.043 0.584 1.0 S S79 1 0.336 0.636 0.584 1.0 S S80 1 0.839 0.637 0.583 1.0 S S81 1 0.480 0.634 0.083 1.0 S S82 1 0.979 0.632 0.084 1.0 S S83 1 0.337 0.040 0.085 1.0 S S84 1 0.836 0.038 0.082 1.0 S S85 1 0.816 0.664 0.917 1.0 S S86 1 0.167 0.966 0.916 1.0 S S87 1 0.669 0.967 0.916 1.0 S S88 1 0.313 0.967 0.419 1.0 S S89 1 0.518 0.658 0.416 1.0 O O90 1 0.099 0.016 0.307 1.0 O O91 1 0.610 0.015 0.305 1.0 O O92 1 0.400 0.806 0.305 1.0 O O93 1 0.908 0.813 0.304 1.0 O O94 1 0.496 0.206 0.302 1.0 O O95 1 0.994 0.200 0.305 1.0 O O96 1 0.099 0.185 0.809 1.0 O O97 1 0.593 0.168 0.803 1.0 O O98 1 0.489 0.810 0.804 1.0 O O99 1 0.994 0.809 0.807 1.0 O O100 1 0.406 0.015 0.802 1.0 O O101 1 0.913 0.020 0.805 1.0 O O102 1 0.394 0.970 0.699 1.0 O O103 1 0.898 0.961 0.694 1.0 O O104 1 0.083 0.203 0.697 1.0 O O105 1 0.587 0.208 0.691 1.0 O O106 1 0.020 0.836 0.695 1.0 O O107 1 0.512 0.829 0.692 1.0 O O108 1 0.399 0.828 0.192 1.0 O O109 1 0.897 0.815 0.190 1.0 O O110 1 0.010 0.203 0.201 1.0 O O111 1 0.518 0.212 0.199 1.0 O O112 1 0.086 0.972 0.197 1.0 O O113 1 0.591 0.979 0.201 1.0 O O114 1 0.443 0.333 0.649 1.0 O O115 1 0.939 0.332 0.636 1.0 O O116 1 0.226 0.118 0.637 1.0 O O117 1 0.731 0.121 0.637 1.0 O O118 1 0.325 0.546 0.639 1.0 O O119 1 0.832 0.540 0.636 1.0 O O120 1 0.445 0.537 0.135 1.0 O O121 1 0.946 0.543 0.138 1.0 O O122 1 0.333 0.113 0.140 1.0 O O123 1 0.830 0.116 0.135 1.0 O O124 1 0.231 0.343 0.144 1.0 O O125 1 0.733 0.353 0.147 1.0 O O126 1 0.233 0.313 0.028 1.0 O O127 1 0.739 0.314 0.033 1.0 O O128 1 0.426 0.547 0.032 1.0 O O129 1 0.923 0.535 0.035 1.0 O O130 1 0.346 0.148 0.036 1.0 O O131 1 0.845 0.146 0.031 1.0 O O132 1 0.229 0.144 0.532 1.0 O O133 1 0.730 0.151 0.532 1.0 O O134 1 0.342 0.537 0.535 1.0 O O135 1 0.845 0.544 0.531 1.0 O O136 1 0.421 0.320 0.534 1.0 O O137 1 0.930 0.316 0.531 1.0 O O138 1 0.284 0.699 0.978 1.0 O O139 1 0.782 0.692 0.969 1.0 O O140 1 0.076 0.439 0.968 1.0 O O141 1 0.569 0.437 0.971 1.0 O O142 1 0.156 0.868 0.966 1.0 O O143 1 0.660 0.870 0.967 1.0 O O144 1 0.274 0.866 0.469 1.0 O O145 1 0.782 0.843 0.471 1.0 O O146 1 0.141 0.439 0.468 1.0 O O147 1 0.657 0.441 0.480 1.0 O O148 1 0.085 0.730 0.467 1.0 O O149 1 0.568 0.683 0.467 1.0 O O150 1 0.062 0.629 0.357 1.0 O O151 1 0.558 0.635 0.364 1.0 O O152 1 0.261 0.886 0.365 1.0 O O153 1 0.750 0.875 0.362 1.0 O O154 1 0.183 0.483 0.357 1.0 O O155 1 0.680 0.492 0.364 1.0 O O156 1 0.054 0.469 0.857 1.0 O O157 1 0.561 0.486 0.858 1.0 O O158 1 0.175 0.884 0.862 1.0 O O159 1 0.680 0.889 0.863 1.0 O O160 1 0.251 0.639 0.863 1.0 O O161 1 0.763 0.643 0.865 1.0 O O162 1 0.996 0.815 0.406 1.0 O O163 1 0.508 0.807 0.410 1.0 O O164 1 0.399 0.000 0.412 1.0 O O165 1 0.912 0.010 0.404 1.0 O O166 1 0.088 0.177 0.406 1.0 O O167 1 0.595 0.171 0.414 1.0 O O168 1 0.003 0.170 0.911 1.0 O O169 1 0.500 0.177 0.904 1.0 O O170 1 0.094 0.995 0.910 1.0 O O171 1 0.596 0.990 0.910 1.0 O O172 1 0.410 0.820 0.905 1.0 O O173 1 0.902 0.807 0.909 1.0 O O174 1 0.490 0.153 0.584 1.0 O O175 1 0.986 0.167 0.583 1.0 O O176 1 0.098 0.028 0.583 1.0 O O177 1 0.602 0.039 0.585 1.0 O O178 1 0.415 0.800 0.585 1.0 O O179 1 0.917 0.803 0.584 1.0 O O180 1 0.479 0.798 0.087 1.0 O O181 1 0.976 0.793 0.085 1.0 O O182 1 0.415 0.022 0.086 1.0 O O183 1 0.913 0.021 0.084 1.0 O O184 1 0.087 0.155 0.088 1.0 O O185 1 0.590 0.159 0.091 1.0 O O186 1 0.341 0.136 0.747 1.0 O O187 1 0.840 0.153 0.747 1.0 O O188 1 0.236 0.310 0.749 1.0 O O189 1 0.737 0.318 0.748 1.0 O O190 1 0.421 0.525 0.750 1.0 O O191 1 0.926 0.529 0.748 1.0 O O192 1 0.334 0.519 0.248 1.0 O O193 1 0.846 0.525 0.252 1.0 O O194 1 0.430 0.312 0.241 1.0 O O195 1 0.932 0.323 0.247 1.0 O O196 1 0.242 0.146 0.251 1.0 O O197 1 0.730 0.137 0.245 1.0 O O198 1 0.316 0.486 0.921 1.0 O O199 1 0.822 0.508 0.922 1.0 O O200 1 0.420 0.346 0.923 1.0 O O201 1 0.919 0.343 0.926 1.0 O O202 1 0.243 0.136 0.919 1.0 O O203 1 0.746 0.139 0.920 1.0 O O204 1 0.314 0.132 0.423 1.0 O O205 1 0.820 0.147 0.425 1.0 O O206 1 0.251 0.340 0.426 1.0 O O207 1 0.759 0.368 0.423 1.0 O O208 1 0.432 0.505 0.422 1.0 O O209 1 0.931 0.495 0.426 1.0 O O210 1 0.176 0.499 0.083 1.0 O O211 1 0.681 0.505 0.082 1.0 O O212 1 0.065 0.669 0.076 1.0 O O213 1 0.566 0.673 0.076 1.0 O O214 1 0.264 0.871 0.081 1.0 O O215 1 0.763 0.870 0.076 1.0 O O216 1 0.173 0.872 0.580 1.0 O O217 1 0.672 0.874 0.578 1.0 O O218 1 0.264 0.662 0.577 1.0 O O219 1 0.764 0.652 0.580 1.0 O O220 1 0.064 0.472 0.581 1.0 O O221 1 0.579 0.486 0.585 1.0 O O222 1 0.146 0.812 0.257 1.0 O O223 1 0.648 0.832 0.253 1.0 O O224 1 0.256 0.697 0.252 1.0 O O225 1 0.755 0.679 0.256 1.0 O O226 1 0.083 0.458 0.253 1.0 O O227 1 0.583 0.468 0.252 1.0 O O228 1 0.154 0.484 0.756 1.0 O O229 1 0.650 0.476 0.757 1.0 O O230 1 0.095 0.711 0.757 1.0 O O231 1 0.589 0.709 0.756 1.0 O O232 1 0.270 0.836 0.756 1.0 O O233 1 0.761 0.819 0.759 1.0 [/CIF]

K2Nb3Cl7O5

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.657 _cell_length_b 9.657 _cell_length_c 11.317 _cell_angle_alpha 69.913 _cell_angle_beta 69.913 _cell_angle_gamma 55.546 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Nb3Cl7O5 _chemical_formula_sum 'K4 Nb6 Cl14 O10' _cell_volume 801.989 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.830 0.761 0.857 1.0 K K1 1 0.239 0.170 0.643 1.0 K K2 1 0.761 0.830 0.357 1.0 K K3 1 0.170 0.239 0.143 1.0 Nb Nb4 1 0.786 0.209 0.973 1.0 Nb Nb5 1 0.209 0.786 0.473 1.0 Nb Nb6 1 0.214 0.791 0.027 1.0 Nb Nb7 1 0.537 0.463 0.250 1.0 Nb Nb8 1 0.463 0.537 0.750 1.0 Nb Nb9 1 0.791 0.214 0.527 1.0 Cl Cl10 1 0.062 0.634 0.134 1.0 Cl Cl11 1 0.366 0.938 0.366 1.0 Cl Cl12 1 0.363 0.951 0.954 1.0 Cl Cl13 1 0.634 0.062 0.634 1.0 Cl Cl14 1 0.273 0.423 0.839 1.0 Cl Cl15 1 0.910 0.090 0.750 1.0 Cl Cl16 1 0.049 0.637 0.546 1.0 Cl Cl17 1 0.637 0.049 0.046 1.0 Cl Cl18 1 0.577 0.727 0.661 1.0 Cl Cl19 1 0.951 0.363 0.454 1.0 Cl Cl20 1 0.090 0.910 0.250 1.0 Cl Cl21 1 0.727 0.577 0.161 1.0 Cl Cl22 1 0.423 0.273 0.339 1.0 Cl Cl23 1 0.938 0.366 0.866 1.0 O O24 1 0.397 0.599 0.375 1.0 O O25 1 0.289 0.716 0.879 1.0 O O26 1 0.284 0.711 0.621 1.0 O O27 1 0.711 0.284 0.121 1.0 O O28 1 0.603 0.401 0.625 1.0 O O29 1 0.000 0.000 0.000 1.0 O O30 1 0.716 0.289 0.379 1.0 O O31 1 0.599 0.397 0.875 1.0 O O32 1 0.401 0.603 0.125 1.0 O O33 1 0.000 0.000 0.500 1.0 [/CIF]

Nb3Pb

Pm-3n

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.387 _cell_length_b 5.387 _cell_length_c 5.387 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Pb _chemical_formula_sum 'Nb6 Pb2' _cell_volume 156.336 _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 0.250 0.000 0.500 1.0 Nb Nb1 1 0.750 0.000 0.500 1.0 Nb Nb2 1 0.000 0.500 0.250 1.0 Nb Nb3 1 0.000 0.500 0.750 1.0 Nb Nb4 1 0.500 0.750 0.000 1.0 Nb Nb5 1 0.500 0.250 0.000 1.0 Pb Pb6 1 0.000 0.000 0.000 1.0 Pb Pb7 1 0.500 0.500 0.500 1.0 [/CIF]

BaP2(HO3)2

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.711 _cell_length_b 11.890 _cell_length_c 13.166 _cell_angle_alpha 105.962 _cell_angle_beta 98.066 _cell_angle_gamma 99.411 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaP2(HO3)2 _chemical_formula_sum 'Ba6 P12 H12 O36' _cell_volume 1122.968 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.294 0.376 0.525 1.0 Ba Ba1 1 0.706 0.624 0.475 1.0 Ba Ba2 1 0.480 0.170 0.755 1.0 Ba Ba3 1 0.520 0.830 0.245 1.0 Ba Ba4 1 0.057 0.035 0.192 1.0 Ba Ba5 1 0.943 0.965 0.808 1.0 P P6 1 0.029 0.779 0.337 1.0 P P7 1 0.971 0.221 0.663 1.0 P P8 1 0.876 0.116 0.431 1.0 P P9 1 0.124 0.884 0.569 1.0 P P10 1 0.566 0.122 0.162 1.0 P P11 1 0.434 0.878 0.838 1.0 P P12 1 0.303 0.187 0.019 1.0 P P13 1 0.697 0.813 0.981 1.0 P P14 1 0.309 0.705 0.462 1.0 P P15 1 0.691 0.295 0.538 1.0 P P16 1 0.424 0.336 0.243 1.0 P P17 1 0.576 0.664 0.757 1.0 H H18 1 0.018 0.592 0.856 1.0 H H19 1 0.982 0.408 0.144 1.0 H H20 1 0.061 0.579 0.635 1.0 H H21 1 0.939 0.421 0.365 1.0 H H22 1 0.215 0.808 0.049 1.0 H H23 1 0.785 0.192 0.951 1.0 H H24 1 0.777 0.565 0.068 1.0 H H25 1 0.223 0.435 0.932 1.0 H H26 1 0.364 0.026 0.394 1.0 H H27 1 0.636 0.974 0.606 1.0 H H28 1 0.403 0.571 0.150 1.0 H H29 1 0.597 0.429 0.850 1.0 O O30 1 0.122 0.677 0.376 1.0 O O31 1 0.878 0.323 0.624 1.0 O O32 1 0.168 0.269 0.680 1.0 O O33 1 0.832 0.731 0.320 1.0 O O34 1 0.203 0.006 0.646 1.0 O O35 1 0.797 0.994 0.354 1.0 O O36 1 0.751 0.104 0.158 1.0 O O37 1 0.249 0.896 0.842 1.0 O O38 1 0.581 0.258 0.237 1.0 O O39 1 0.419 0.742 0.763 1.0 O O40 1 0.476 0.131 0.045 1.0 O O41 1 0.524 0.869 0.955 1.0 O O42 1 0.309 0.211 0.913 1.0 O O43 1 0.691 0.789 0.087 1.0 O O44 1 0.348 0.314 0.115 1.0 O O45 1 0.652 0.686 0.885 1.0 O O46 1 0.537 0.240 0.580 1.0 O O47 1 0.463 0.760 0.420 1.0 O O48 1 0.044 0.182 0.411 1.0 O O49 1 0.956 0.818 0.589 1.0 O O50 1 0.435 0.035 0.195 1.0 O O51 1 0.565 0.965 0.805 1.0 O O52 1 0.095 0.893 0.448 1.0 O O53 1 0.905 0.107 0.552 1.0 O O54 1 0.281 0.280 0.292 1.0 O O55 1 0.719 0.720 0.708 1.0 O O56 1 0.330 0.595 0.492 1.0 O O57 1 0.670 0.405 0.508 1.0 O O58 1 0.513 0.465 0.291 1.0 O O59 1 0.487 0.535 0.709 1.0 O O60 1 0.122 0.816 0.255 1.0 O O61 1 0.878 0.184 0.745 1.0 O O62 1 0.134 0.109 0.027 1.0 O O63 1 0.866 0.891 0.973 1.0 O O64 1 0.724 0.196 0.435 1.0 O O65 1 0.276 0.804 0.565 1.0 [/CIF]

MgV3CrS8

R3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.962 _cell_length_b 7.077 _cell_length_c 6.964 _cell_angle_alpha 60.466 _cell_angle_beta 59.951 _cell_angle_gamma 60.477 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV3CrS8 _chemical_formula_sum 'Mg1 V3 Cr1 S8' _cell_volume 244.234 _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 0.128 0.114 0.129 1.0 V V1 1 0.517 0.510 0.516 1.0 V V2 1 0.516 0.511 0.956 1.0 V V3 1 0.957 0.511 0.516 1.0 Cr Cr4 1 0.505 0.986 0.505 1.0 S S5 1 0.747 0.747 0.748 1.0 S S6 1 0.262 0.267 0.707 1.0 S S7 1 0.266 0.703 0.266 1.0 S S8 1 0.708 0.267 0.262 1.0 S S9 1 0.751 0.247 0.751 1.0 S S10 1 0.258 0.747 0.747 1.0 S S11 1 0.263 0.267 0.262 1.0 S S12 1 0.747 0.747 0.258 1.0 [/CIF]

Sr3Al3N5

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.731 _cell_length_b 7.252 _cell_length_c 8.574 _cell_angle_alpha 108.892 _cell_angle_beta 102.687 _cell_angle_gamma 96.013 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Al3N5 _chemical_formula_sum 'Sr6 Al6 N10' _cell_volume 322.857 _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 0.812 0.423 0.608 1.0 Sr Sr1 1 0.188 0.577 0.392 1.0 Sr Sr2 1 0.670 0.858 0.878 1.0 Sr Sr3 1 0.330 0.142 0.122 1.0 Sr Sr4 1 0.663 0.656 0.208 1.0 Sr Sr5 1 0.337 0.344 0.792 1.0 Al Al6 1 0.911 0.318 0.974 1.0 Al Al7 1 0.089 0.682 0.026 1.0 Al Al8 1 0.701 0.962 0.576 1.0 Al Al9 1 0.299 0.038 0.424 1.0 Al Al10 1 0.111 0.886 0.709 1.0 Al Al11 1 0.889 0.114 0.291 1.0 N N12 1 0.948 0.109 0.782 1.0 N N13 1 0.052 0.891 0.218 1.0 N N14 1 0.826 0.726 0.532 1.0 N N15 1 0.174 0.274 0.468 1.0 N N16 1 0.771 0.520 0.911 1.0 N N17 1 0.229 0.480 0.089 1.0 N N18 1 0.377 0.948 0.613 1.0 N N19 1 0.623 0.052 0.387 1.0 N N20 1 0.218 0.780 0.879 1.0 N N21 1 0.782 0.220 0.121 1.0 [/CIF]

K4MgV4O10

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.227 _cell_length_b 6.486 _cell_length_c 8.613 _cell_angle_alpha 113.070 _cell_angle_beta 112.224 _cell_angle_gamma 87.506 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4MgV4O10 _chemical_formula_sum 'K4 Mg1 V4 O10' _cell_volume 294.035 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.573 0.139 0.243 1.0 K K1 1 0.415 0.906 0.805 1.0 K K2 1 0.110 0.601 0.195 1.0 K K3 1 0.831 0.398 0.757 1.0 Mg Mg4 1 0.109 0.495 0.500 1.0 V V5 1 0.948 0.014 0.005 1.0 V V6 1 0.443 0.508 0.995 1.0 V V7 1 0.223 0.108 0.500 1.0 V V8 1 0.785 0.798 0.500 1.0 O O9 1 0.270 0.281 0.968 1.0 O O10 1 0.287 0.742 0.004 1.0 O O11 1 0.782 0.239 0.996 1.0 O O12 1 0.803 0.814 0.032 1.0 O O13 1 0.143 0.207 0.306 1.0 O O14 1 0.861 0.845 0.738 1.0 O O15 1 0.623 0.607 0.263 1.0 O O16 1 0.336 0.400 0.694 1.0 O O17 1 0.938 0.046 0.500 1.0 O O18 1 0.451 0.945 0.500 1.0 [/CIF]

CsSc(SO4)2

P321

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.247 _cell_length_b 5.247 _cell_length_c 8.872 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSc(SO4)2 _chemical_formula_sum 'Cs1 Sc1 S2 O8' _cell_volume 211.504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.000 0.000 0.500 1.0 Sc Sc1 1 0.000 0.000 0.000 1.0 S S2 1 0.333 0.667 0.202 1.0 S S3 1 0.667 0.333 0.798 1.0 O O4 1 0.138 0.362 0.144 1.0 O O5 1 0.638 0.775 0.144 1.0 O O6 1 0.362 0.138 0.856 1.0 O O7 1 0.225 0.862 0.144 1.0 O O8 1 0.775 0.638 0.856 1.0 O O9 1 0.862 0.225 0.856 1.0 O O10 1 0.333 0.667 0.367 1.0 O O11 1 0.667 0.333 0.633 1.0 [/CIF]

Ba4Ga2S7

P2_1/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.183 _cell_length_b 9.098 _cell_length_c 11.937 _cell_angle_alpha 71.060 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Ga2S7 _chemical_formula_sum 'Ba8 Ga4 S14' _cell_volume 737.974 _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 Ba Ba0 1 0.750 0.991 0.387 1.0 Ba Ba1 1 0.250 0.009 0.613 1.0 Ba Ba2 1 0.750 0.923 0.933 1.0 Ba Ba3 1 0.250 0.077 0.067 1.0 Ba Ba4 1 0.750 0.469 0.182 1.0 Ba Ba5 1 0.250 0.531 0.818 1.0 Ba Ba6 1 0.750 0.370 0.609 1.0 Ba Ba7 1 0.250 0.630 0.391 1.0 Ga Ga8 1 0.750 0.732 0.688 1.0 Ga Ga9 1 0.250 0.268 0.312 1.0 Ga Ga10 1 0.750 0.313 0.919 1.0 Ga Ga11 1 0.250 0.687 0.081 1.0 S S12 1 0.750 0.990 0.658 1.0 S S13 1 0.250 0.010 0.342 1.0 S S14 1 0.750 0.164 0.111 1.0 S S15 1 0.250 0.836 0.889 1.0 S S16 1 0.750 0.582 0.888 1.0 S S17 1 0.250 0.418 0.112 1.0 S S18 1 0.500 0.314 0.411 1.0 S S19 1 1.000 0.686 0.589 1.0 S S20 1 0.500 0.686 0.589 1.0 S S21 1 0.000 0.314 0.411 1.0 S S22 1 0.502 0.758 0.166 1.0 S S23 1 0.002 0.242 0.834 1.0 S S24 1 0.998 0.758 0.166 1.0 S S25 1 0.498 0.242 0.834 1.0 [/CIF]

La2CrMoO6

I4/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.650 _cell_length_b 5.650 _cell_length_c 5.699 _cell_angle_alpha 60.285 _cell_angle_beta 60.285 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2CrMoO6 _chemical_formula_sum 'La2 Cr1 Mo1 O6' _cell_volume 129.730 _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 0.750 0.500 1.0 La La1 1 0.750 0.250 0.500 1.0 Cr Cr2 1 0.000 0.000 1.000 1.0 Mo Mo3 1 0.500 0.500 1.000 1.0 O O4 1 0.758 0.758 0.485 1.0 O O5 1 0.242 0.242 0.515 1.0 O O6 1 0.312 0.172 0.000 1.0 O O7 1 0.688 0.828 0.000 1.0 O O8 1 0.828 0.312 0.000 1.0 O O9 1 0.172 0.688 0.000 1.0 [/CIF]

Sr2DyMnO6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.807 _cell_length_b 5.807 _cell_length_c 5.807 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2DyMnO6 _chemical_formula_sum 'Sr2 Dy1 Mn1 O6' _cell_volume 138.494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.250 0.250 0.250 1.0 Sr Sr1 1 0.750 0.750 0.750 1.0 Dy Dy2 1 0.000 0.000 0.000 1.0 Mn Mn3 1 0.500 0.500 0.500 1.0 O O4 1 0.733 0.267 0.267 1.0 O O5 1 0.267 0.733 0.733 1.0 O O6 1 0.733 0.267 0.733 1.0 O O7 1 0.267 0.733 0.267 1.0 O O8 1 0.733 0.733 0.267 1.0 O O9 1 0.267 0.267 0.733 1.0 [/CIF]

Y2MgNb2O8

C2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.255 _cell_length_b 5.316 _cell_length_c 8.013 _cell_angle_alpha 105.264 _cell_angle_beta 104.992 _cell_angle_gamma 102.046 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MgNb2O8 _chemical_formula_sum 'Y2 Mg1 Nb2 O8' _cell_volume 199.214 _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 0.597 0.847 0.194 1.0 Y Y1 1 0.424 0.174 0.848 1.0 Mg Mg2 1 0.269 0.519 0.538 1.0 Nb Nb3 1 0.074 0.324 0.148 1.0 Nb Nb4 1 0.929 0.679 0.859 1.0 O O5 1 0.800 0.529 0.079 1.0 O O6 1 0.280 0.050 0.079 1.0 O O7 1 0.118 0.766 0.687 1.0 O O8 1 0.569 0.420 0.687 1.0 O O9 1 0.210 0.482 0.943 1.0 O O10 1 0.733 0.961 0.943 1.0 O O11 1 0.967 0.203 0.347 1.0 O O12 1 0.380 0.644 0.347 1.0 [/CIF]

TmTl3

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.695 _cell_length_b 4.695 _cell_length_c 4.695 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmTl3 _chemical_formula_sum 'Tm1 Tl3' _cell_volume 103.503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.000 0.000 0.000 1.0 Tl Tl1 1 0.500 0.500 0.000 1.0 Tl Tl2 1 0.500 0.000 0.500 1.0 Tl Tl3 1 0.000 0.500 0.500 1.0 [/CIF]

LiMn3(OF3)2

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.202 _cell_length_b 6.986 _cell_length_c 7.643 _cell_angle_alpha 100.589 _cell_angle_beta 90.943 _cell_angle_gamma 90.366 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMn3(OF3)2 _chemical_formula_sum 'Li2 Mn6 O4 F12' _cell_volume 273.020 _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 0.780 0.168 0.842 1.0 Li Li1 1 0.220 0.832 0.158 1.0 Mn Mn2 1 0.719 0.666 0.821 1.0 Mn Mn3 1 0.246 0.829 0.670 1.0 Mn Mn4 1 0.736 0.686 0.318 1.0 Mn Mn5 1 0.264 0.314 0.682 1.0 Mn Mn6 1 0.754 0.171 0.330 1.0 Mn Mn7 1 0.281 0.334 0.179 1.0 O O8 1 0.409 0.578 0.696 1.0 O O9 1 0.893 0.925 0.309 1.0 O O10 1 0.107 0.075 0.691 1.0 O O11 1 0.591 0.422 0.304 1.0 F F12 1 0.580 0.925 0.817 1.0 F F13 1 0.043 0.798 0.907 1.0 F F14 1 0.903 0.689 0.564 1.0 F F15 1 0.910 0.425 0.803 1.0 F F16 1 0.430 0.311 0.921 1.0 F F17 1 0.409 0.811 0.434 1.0 F F18 1 0.591 0.189 0.566 1.0 F F19 1 0.570 0.689 0.079 1.0 F F20 1 0.090 0.575 0.197 1.0 F F21 1 0.097 0.311 0.436 1.0 F F22 1 0.957 0.202 0.093 1.0 F F23 1 0.420 0.075 0.183 1.0 [/CIF]

Li2Cr(FeO3)2

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.685 _cell_length_b 6.692 _cell_length_c 8.374 _cell_angle_alpha 71.302 _cell_angle_beta 71.232 _cell_angle_gamma 82.986 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Cr(FeO3)2 _chemical_formula_sum 'Li6 Cr3 Fe6 O18' _cell_volume 335.936 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.663 0.001 0.832 1.0 Li Li1 1 0.662 0.335 0.502 1.0 Li Li2 1 0.000 0.333 0.170 1.0 Li Li3 1 1.000 0.667 0.830 1.0 Li Li4 1 0.337 0.999 0.168 1.0 Li Li5 1 0.338 0.665 0.498 1.0 Cr Cr6 1 0.000 0.000 0.000 1.0 Cr Cr7 1 1.000 0.332 0.667 1.0 Cr Cr8 1 0.000 0.668 0.333 1.0 Fe Fe9 1 0.334 0.663 1.000 1.0 Fe Fe10 1 0.332 0.001 0.665 1.0 Fe Fe11 1 0.333 0.334 0.334 1.0 Fe Fe12 1 0.668 0.999 0.335 1.0 Fe Fe13 1 0.666 0.337 0.000 1.0 Fe Fe14 1 0.667 0.666 0.666 1.0 O O15 1 0.677 0.676 0.435 1.0 O O16 1 0.688 0.018 0.077 1.0 O O17 1 0.686 0.355 0.743 1.0 O O18 1 0.019 0.684 0.082 1.0 O O19 1 0.011 0.011 0.767 1.0 O O20 1 0.354 0.685 0.744 1.0 O O21 1 0.989 0.989 0.233 1.0 O O22 1 0.981 0.316 0.918 1.0 O O23 1 0.312 0.982 0.923 1.0 O O24 1 0.020 0.354 0.414 1.0 O O25 1 0.351 0.020 0.411 1.0 O O26 1 0.341 0.342 0.104 1.0 O O27 1 0.980 0.646 0.586 1.0 O O28 1 0.323 0.324 0.565 1.0 O O29 1 0.314 0.645 0.257 1.0 O O30 1 0.649 0.980 0.589 1.0 O O31 1 0.646 0.315 0.256 1.0 O O32 1 0.659 0.658 0.896 1.0 [/CIF]

Li9Mn2Co5O16

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.920 _cell_length_b 5.123 _cell_length_c 20.223 _cell_angle_alpha 93.261 _cell_angle_beta 93.499 _cell_angle_gamma 105.468 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 290.200 _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 0.076 0.319 0.816 1.0 Li Li1 1 0.691 0.442 0.940 1.0 Li Li2 1 0.309 0.558 0.060 1.0 Li Li3 1 0.924 0.681 0.184 1.0 Li Li4 1 0.587 0.822 0.320 1.0 Li Li5 1 0.192 0.920 0.445 1.0 Li Li6 1 0.808 0.080 0.555 1.0 Li Li7 1 0.413 0.178 0.680 1.0 Li Li8 1 0.500 0.500 0.500 1.0 Mn Mn9 1 0.739 0.747 0.751 1.0 Mn Mn10 1 0.261 0.253 0.249 1.0 Co Co11 1 0.379 0.874 0.877 1.0 Co Co12 1 0.000 0.000 0.000 1.0 Co Co13 1 0.621 0.126 0.123 1.0 Co Co14 1 0.879 0.366 0.386 1.0 Co Co15 1 0.121 0.634 0.614 1.0 O O16 1 0.372 0.997 0.783 1.0 O O17 1 0.058 0.138 0.909 1.0 O O18 1 0.643 0.265 0.033 1.0 O O19 1 0.296 0.384 0.159 1.0 O O20 1 0.888 0.497 0.275 1.0 O O21 1 0.510 0.628 0.401 1.0 O O22 1 0.159 0.787 0.538 1.0 O O23 1 0.763 0.882 0.665 1.0 O O24 1 0.704 0.616 0.841 1.0 O O25 1 0.357 0.735 0.967 1.0 O O26 1 0.942 0.862 0.091 1.0 O O27 1 0.628 0.003 0.217 1.0 O O28 1 0.237 0.118 0.335 1.0 O O29 1 0.841 0.213 0.462 1.0 O O30 1 0.490 0.372 0.599 1.0 O O31 1 0.112 0.503 0.725 1.0 [/CIF]

MgV2Zn4O8

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.026 _cell_length_b 6.026 _cell_length_c 6.294 _cell_angle_alpha 61.532 _cell_angle_beta 61.532 _cell_angle_gamma 59.105 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV2Zn4O8 _chemical_formula_sum 'Mg1 V2 Zn4 O8' _cell_volume 164.090 _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 0.125 0.125 0.625 1.0 V V1 1 0.625 0.625 0.125 1.0 V V2 1 0.625 0.625 0.625 1.0 Zn Zn3 1 0.961 0.961 0.092 1.0 Zn Zn4 1 0.289 0.289 0.158 1.0 Zn Zn5 1 0.125 0.625 0.625 1.0 Zn Zn6 1 0.625 0.125 0.625 1.0 O O7 1 0.388 0.388 0.359 1.0 O O8 1 0.388 0.875 0.378 1.0 O O9 1 0.399 0.399 0.804 1.0 O O10 1 0.375 0.862 0.872 1.0 O O11 1 0.875 0.388 0.378 1.0 O O12 1 0.851 0.851 0.446 1.0 O O13 1 0.862 0.375 0.872 1.0 O O14 1 0.862 0.862 0.891 1.0 [/CIF]

HoAl7Au3

R-3c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.375 _cell_length_b 8.375 _cell_length_c 8.375 _cell_angle_alpha 57.340 _cell_angle_beta 57.340 _cell_angle_gamma 57.340 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoAl7Au3 _chemical_formula_sum 'Ho2 Al14 Au6' _cell_volume 389.884 _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 Ho Ho0 1 0.000 0.000 0.000 1.0 Ho Ho1 1 0.500 0.500 0.500 1.0 Al Al2 1 0.932 0.147 0.332 1.0 Al Al3 1 0.332 0.932 0.147 1.0 Al Al4 1 0.147 0.332 0.932 1.0 Al Al5 1 0.568 0.168 0.353 1.0 Al Al6 1 0.353 0.568 0.168 1.0 Al Al7 1 0.168 0.353 0.568 1.0 Al Al8 1 0.068 0.853 0.668 1.0 Al Al9 1 0.668 0.068 0.853 1.0 Al Al10 1 0.750 0.750 0.750 1.0 Al Al11 1 0.250 0.250 0.250 1.0 Al Al12 1 0.832 0.647 0.432 1.0 Al Al13 1 0.647 0.432 0.832 1.0 Al Al14 1 0.432 0.832 0.647 1.0 Al Al15 1 0.853 0.668 0.068 1.0 Au Au16 1 0.250 0.575 0.925 1.0 Au Au17 1 0.925 0.250 0.575 1.0 Au Au18 1 0.575 0.925 0.250 1.0 Au Au19 1 0.750 0.425 0.075 1.0 Au Au20 1 0.075 0.750 0.425 1.0 Au Au21 1 0.425 0.075 0.750 1.0 [/CIF]

NaMnPCO7

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.106 _cell_length_b 8.124 _cell_length_c 10.336 _cell_angle_alpha 107.502 _cell_angle_beta 107.509 _cell_angle_gamma 100.472 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMnPCO7 _chemical_formula_sum 'Na4 Mn4 P4 C4 O28' _cell_volume 590.691 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.267 0.226 0.246 1.0 Na Na1 1 0.975 0.515 0.245 1.0 Na Na2 1 0.025 0.485 0.755 1.0 Na Na3 1 0.733 0.774 0.754 1.0 Mn Mn4 1 0.931 0.180 0.344 1.0 Mn Mn5 1 0.444 0.694 0.339 1.0 Mn Mn6 1 0.556 0.306 0.661 1.0 Mn Mn7 1 0.069 0.820 0.656 1.0 P P8 1 0.201 0.948 0.430 1.0 P P9 1 0.697 0.449 0.433 1.0 P P10 1 0.303 0.551 0.567 1.0 P P11 1 0.799 0.052 0.570 1.0 C C12 1 0.775 0.031 0.078 1.0 C C13 1 0.281 0.525 0.076 1.0 C C14 1 0.719 0.475 0.924 1.0 C C15 1 0.225 0.969 0.922 1.0 O O16 1 0.306 0.046 0.056 1.0 O O17 1 0.802 0.561 0.057 1.0 O O18 1 0.422 0.668 0.137 1.0 O O19 1 0.921 0.175 0.144 1.0 O O20 1 0.728 0.983 0.175 1.0 O O21 1 0.236 0.482 0.179 1.0 O O22 1 0.271 0.828 0.325 1.0 O O23 1 0.090 0.033 0.331 1.0 O O24 1 0.786 0.342 0.336 1.0 O O25 1 0.582 0.525 0.330 1.0 O O26 1 0.158 0.404 0.423 1.0 O O27 1 0.570 0.322 0.473 1.0 O O28 1 0.072 0.821 0.469 1.0 O O29 1 0.652 0.909 0.429 1.0 O O30 1 0.348 0.091 0.571 1.0 O O31 1 0.430 0.678 0.527 1.0 O O32 1 0.928 0.179 0.531 1.0 O O33 1 0.842 0.596 0.577 1.0 O O34 1 0.214 0.658 0.664 1.0 O O35 1 0.418 0.475 0.670 1.0 O O36 1 0.729 0.172 0.675 1.0 O O37 1 0.910 0.967 0.669 1.0 O O38 1 0.764 0.518 0.821 1.0 O O39 1 0.272 0.017 0.825 1.0 O O40 1 0.578 0.332 0.863 1.0 O O41 1 0.079 0.825 0.856 1.0 O O42 1 0.694 0.954 0.944 1.0 O O43 1 0.198 0.439 0.943 1.0 [/CIF]

CrSiTe3

R-3

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.260 _cell_length_b 8.260 _cell_length_c 8.260 _cell_angle_alpha 48.847 _cell_angle_beta 48.847 _cell_angle_gamma 48.847 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSiTe3 _chemical_formula_sum 'Cr2 Si2 Te6' _cell_volume 293.249 _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 Cr Cr0 1 0.666 0.666 0.666 1.0 Cr Cr1 1 0.334 0.334 0.334 1.0 Si Si2 1 0.052 0.052 0.052 1.0 Si Si3 1 0.948 0.948 0.948 1.0 Te Te4 1 0.440 0.721 0.078 1.0 Te Te5 1 0.078 0.440 0.721 1.0 Te Te6 1 0.721 0.078 0.440 1.0 Te Te7 1 0.279 0.922 0.560 1.0 Te Te8 1 0.922 0.560 0.279 1.0 Te Te9 1 0.560 0.279 0.922 1.0 [/CIF]

CuPt(NCl)4

P4/mnc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.931 _cell_length_b 6.946 _cell_length_c 6.946 _cell_angle_alpha 82.762 _cell_angle_beta 69.210 _cell_angle_gamma 69.210 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuPt(NCl)4 _chemical_formula_sum 'Cu1 Pt1 N4 Cl4' _cell_volume 207.890 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 1.000 0.748 0.252 1.0 Cl Cl1 1 0.000 0.252 0.748 1.0 Cl Cl2 1 0.252 0.748 0.748 1.0 Cl Cl3 1 0.748 0.252 0.252 1.0 Cu Cu4 1 0.500 0.000 1.000 1.0 N N5 1 0.500 0.790 0.210 1.0 N N6 1 0.500 0.210 0.790 1.0 N N7 1 0.710 0.790 0.790 1.0 N N8 1 0.290 0.210 0.210 1.0 Pt Pt9 1 0.000 0.000 0.000 1.0 [/CIF]

BaCa(BiO2)4

P-31m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.405 _cell_length_b 6.405 _cell_length_c 7.617 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCa(BiO2)4 _chemical_formula_sum 'Ba1 Ca1 Bi4 O8' _cell_volume 270.575 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Ca Ca1 1 0.000 0.000 0.500 1.0 Bi Bi2 1 0.333 0.667 0.725 1.0 Bi Bi3 1 0.667 0.333 0.725 1.0 Bi Bi4 1 0.333 0.667 0.275 1.0 Bi Bi5 1 0.667 0.333 0.275 1.0 O O6 1 0.290 0.290 0.710 1.0 O O7 1 0.710 0.000 0.710 1.0 O O8 1 0.000 0.710 0.710 1.0 O O9 1 0.710 0.710 0.290 1.0 O O10 1 0.000 0.290 0.290 1.0 O O11 1 0.290 0.000 0.290 1.0 O O12 1 0.333 0.667 0.000 1.0 O O13 1 0.667 0.333 0.000 1.0 [/CIF]

H8C2BrN

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.603 _cell_length_b 7.603 _cell_length_c 13.632 _cell_angle_alpha 87.191 _cell_angle_beta 87.191 _cell_angle_gamma 42.905 _symmetry_Int_Tables_number 1 _chemical_formula_structural H8C2BrN _chemical_formula_sum 'H32 C8 Br4 N4' _cell_volume 535.770 _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 H H0 1 0.912 0.085 0.141 1.0 H H1 1 0.085 0.912 0.641 1.0 H H2 1 0.237 0.631 0.071 1.0 H H3 1 0.625 0.206 0.200 1.0 H H4 1 0.662 0.178 0.069 1.0 H H5 1 0.631 0.237 0.571 1.0 H H6 1 0.206 0.625 0.700 1.0 H H7 1 0.178 0.662 0.569 1.0 H H8 1 0.980 0.742 0.216 1.0 H H9 1 0.984 0.736 0.996 1.0 H H10 1 0.742 0.980 0.716 1.0 H H11 1 0.736 0.984 0.496 1.0 H H12 1 0.155 0.462 0.078 1.0 H H13 1 0.745 0.830 0.148 1.0 H H14 1 0.462 0.155 0.578 1.0 H H15 1 0.830 0.745 0.648 1.0 H H16 1 0.170 0.255 0.352 1.0 H H17 1 0.538 0.845 0.422 1.0 H H18 1 0.255 0.170 0.852 1.0 H H19 1 0.845 0.538 0.922 1.0 H H20 1 0.264 0.016 0.504 1.0 H H21 1 0.258 0.020 0.284 1.0 H H22 1 0.016 0.264 0.004 1.0 H H23 1 0.020 0.258 0.784 1.0 H H24 1 0.822 0.338 0.431 1.0 H H25 1 0.794 0.375 0.300 1.0 H H26 1 0.369 0.763 0.429 1.0 H H27 1 0.338 0.822 0.931 1.0 H H28 1 0.375 0.794 0.800 1.0 H H29 1 0.763 0.369 0.929 1.0 H H30 1 0.915 0.088 0.359 1.0 H H31 1 0.088 0.915 0.859 1.0 C C32 1 0.763 0.092 0.139 1.0 C C33 1 0.092 0.763 0.639 1.0 C C34 1 0.079 0.651 0.067 1.0 C C35 1 0.651 0.079 0.567 1.0 C C36 1 0.349 0.921 0.433 1.0 C C37 1 0.921 0.349 0.933 1.0 C C38 1 0.908 0.237 0.361 1.0 C C39 1 0.237 0.908 0.861 1.0 Br Br40 1 0.194 0.536 0.360 1.0 Br Br41 1 0.536 0.194 0.860 1.0 Br Br42 1 0.464 0.806 0.140 1.0 Br Br43 1 0.806 0.464 0.640 1.0 N N44 1 0.888 0.824 0.148 1.0 N N45 1 0.824 0.888 0.648 1.0 N N46 1 0.176 0.112 0.352 1.0 N N47 1 0.112 0.176 0.852 1.0 [/CIF]

CuAs

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.162 _cell_length_b 6.890 _cell_length_c 6.527 _cell_angle_alpha 67.738 _cell_angle_beta 71.408 _cell_angle_gamma 72.420 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuAs _chemical_formula_sum 'Cu5 As5' _cell_volume 160.633 _cell_formula_units_Z 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.000 0.000 0.000 1.0 Cu Cu1 1 0.745 0.241 0.268 1.0 Cu Cu2 1 0.255 0.759 0.732 1.0 Cu Cu3 1 0.891 0.785 0.433 1.0 Cu Cu4 1 0.109 0.215 0.567 1.0 As As5 1 0.500 0.500 0.500 1.0 As As6 1 0.842 0.465 0.850 1.0 As As7 1 0.158 0.535 0.150 1.0 As As8 1 0.630 0.004 0.737 1.0 As As9 1 0.370 0.996 0.263 1.0 [/CIF]

FeH12C8S2(NO)2

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.832 _cell_length_b 8.144 _cell_length_c 8.241 _cell_angle_alpha 107.994 _cell_angle_beta 99.197 _cell_angle_gamma 96.055 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeH12C8S2(NO)2 _chemical_formula_sum 'Fe1 H12 C8 S2 N2 O2' _cell_volume 362.494 _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 0.500 0.500 0.500 1.0 H H1 1 0.091 0.722 0.386 1.0 H H2 1 0.909 0.278 0.614 1.0 H H3 1 0.127 0.928 0.350 1.0 H H4 1 0.873 0.072 0.650 1.0 H H5 1 0.046 0.734 0.170 1.0 H H6 1 0.954 0.266 0.830 1.0 H H7 1 0.694 0.864 0.184 1.0 H H8 1 0.306 0.136 0.816 1.0 H H9 1 0.407 0.821 0.049 1.0 H H10 1 0.593 0.179 0.951 1.0 H H11 1 0.490 0.014 0.231 1.0 H H12 1 0.510 0.986 0.769 1.0 C C13 1 0.154 0.791 0.303 1.0 C C14 1 0.846 0.209 0.697 1.0 C C15 1 0.407 0.783 0.293 1.0 C C16 1 0.593 0.217 0.707 1.0 C C17 1 0.509 0.876 0.184 1.0 C C18 1 0.491 0.124 0.816 1.0 C C19 1 0.917 0.352 0.309 1.0 C C20 1 0.083 0.648 0.691 1.0 S S21 1 0.158 0.302 0.242 1.0 S S22 1 0.842 0.698 0.758 1.0 N N23 1 0.740 0.385 0.354 1.0 N N24 1 0.260 0.615 0.646 1.0 O O25 1 0.530 0.703 0.370 1.0 O O26 1 0.470 0.297 0.630 1.0 [/CIF]

SiPd

I4/mcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.308 _cell_length_b 6.308 _cell_length_c 6.308 _cell_angle_alpha 97.805 _cell_angle_beta 97.805 _cell_angle_gamma 136.752 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiPd _chemical_formula_sum 'Si4 Pd4' _cell_volume 159.846 _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 Si Si0 1 0.889 0.389 0.278 1.0 Si Si1 1 0.111 0.611 0.722 1.0 Si Si2 1 0.611 0.889 0.500 1.0 Si Si3 1 0.389 0.111 0.500 1.0 Pd Pd4 1 0.678 0.178 0.857 1.0 Pd Pd5 1 0.322 0.822 0.143 1.0 Pd Pd6 1 0.822 0.678 0.500 1.0 Pd Pd7 1 0.178 0.322 0.500 1.0 [/CIF]

SrZnF2

I4_1/a

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.812 _cell_length_b 7.812 _cell_length_c 7.947 _cell_angle_alpha 119.438 _cell_angle_beta 119.438 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZnF2 _chemical_formula_sum 'Sr4 Zn4 F8' _cell_volume 348.688 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.625 0.875 0.250 1.0 Sr Sr1 1 0.625 0.375 0.250 1.0 Sr Sr2 1 0.625 0.375 0.750 1.0 Sr Sr3 1 0.125 0.375 0.750 1.0 Zn Zn4 1 0.125 0.375 0.250 1.0 Zn Zn5 1 0.125 0.875 0.250 1.0 Zn Zn6 1 0.125 0.875 0.750 1.0 Zn Zn7 1 0.625 0.875 0.750 1.0 F F8 1 0.470 0.162 0.321 1.0 F F9 1 0.851 0.160 0.321 1.0 F F10 1 0.410 0.220 0.821 1.0 F F11 1 0.780 0.588 0.179 1.0 F F12 1 0.412 0.601 0.821 1.0 F F13 1 0.399 0.590 0.179 1.0 F F14 1 0.840 0.530 0.679 1.0 F F15 1 0.838 0.149 0.679 1.0 [/CIF]

Mn8Cl3O10

I4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.238 _cell_length_b 9.238 _cell_length_c 9.238 _cell_angle_alpha 119.182 _cell_angle_beta 119.182 _cell_angle_gamma 91.423 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn8Cl3O10 _chemical_formula_sum 'Mn16 Cl6 O20' _cell_volume 564.127 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.500 0.500 1.000 1.0 Mn Mn1 1 0.000 0.000 0.000 1.0 Mn Mn2 1 0.750 0.250 0.500 1.0 Mn Mn3 1 0.250 0.750 0.500 1.0 Mn Mn4 1 0.000 0.649 0.649 1.0 Mn Mn5 1 0.649 1.000 0.649 1.0 Mn Mn6 1 0.351 1.000 0.351 1.0 Mn Mn7 1 0.000 0.351 0.351 1.0 Mn Mn8 1 0.999 0.999 0.351 1.0 Mn Mn9 1 0.648 0.648 0.649 1.0 Mn Mn10 1 0.001 0.001 0.649 1.0 Mn Mn11 1 0.648 0.999 0.000 1.0 Mn Mn12 1 0.999 0.648 1.000 1.0 Mn Mn13 1 0.001 0.352 1.000 1.0 Mn Mn14 1 0.352 0.001 0.000 1.0 Mn Mn15 1 0.352 0.352 0.351 1.0 Cl Cl16 1 0.303 0.303 1.000 1.0 Cl Cl17 1 0.697 0.697 0.394 1.0 Cl Cl18 1 0.697 0.303 0.000 1.0 Cl Cl19 1 0.303 0.697 0.000 1.0 Cl Cl20 1 0.303 0.303 0.606 1.0 Cl Cl21 1 0.697 0.697 0.000 1.0 O O22 1 0.101 0.900 0.201 1.0 O O23 1 0.700 0.900 0.799 1.0 O O24 1 0.100 0.899 0.799 1.0 O O25 1 0.900 0.101 0.201 1.0 O O26 1 0.900 0.700 0.799 1.0 O O27 1 0.899 0.100 0.799 1.0 O O28 1 0.300 0.100 0.201 1.0 O O29 1 0.100 0.300 0.201 1.0 O O30 1 0.402 0.902 0.500 1.0 O O31 1 0.902 0.402 0.500 1.0 O O32 1 0.598 0.098 0.500 1.0 O O33 1 0.098 0.598 0.500 1.0 O O34 1 0.595 0.095 0.190 1.0 O O35 1 0.905 0.095 0.500 1.0 O O36 1 0.595 0.405 0.500 1.0 O O37 1 0.095 0.595 0.190 1.0 O O38 1 0.095 0.905 0.500 1.0 O O39 1 0.405 0.595 0.500 1.0 O O40 1 0.905 0.405 0.810 1.0 O O41 1 0.405 0.905 0.810 1.0 [/CIF]

YbCrO3

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.151 _cell_length_b 5.314 _cell_length_c 7.337 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbCrO3 _chemical_formula_sum 'Yb4 Cr4 O12' _cell_volume 200.811 _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 Yb Yb0 1 0.012 0.446 0.250 1.0 Yb Yb1 1 0.988 0.554 0.750 1.0 Yb Yb2 1 0.512 0.054 0.750 1.0 Yb Yb3 1 0.488 0.946 0.250 1.0 Cr Cr4 1 0.000 0.000 0.000 1.0 Cr Cr5 1 0.500 0.500 0.000 1.0 Cr Cr6 1 0.000 0.000 0.500 1.0 Cr Cr7 1 0.500 0.500 0.500 1.0 O O8 1 0.295 0.204 0.042 1.0 O O9 1 0.705 0.796 0.958 1.0 O O10 1 0.795 0.296 0.958 1.0 O O11 1 0.705 0.796 0.542 1.0 O O12 1 0.205 0.704 0.042 1.0 O O13 1 0.295 0.204 0.458 1.0 O O14 1 0.205 0.704 0.458 1.0 O O15 1 0.795 0.296 0.542 1.0 O O16 1 0.581 0.520 0.250 1.0 O O17 1 0.419 0.480 0.750 1.0 O O18 1 0.081 0.980 0.750 1.0 O O19 1 0.919 0.020 0.250 1.0 [/CIF]

Gd(Al2Fe)4

I4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.104 _cell_length_b 6.781 _cell_length_c 6.781 _cell_angle_alpha 81.859 _cell_angle_beta 67.894 _cell_angle_gamma 67.894 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd(Al2Fe)4 _chemical_formula_sum 'Gd1 Al8 Fe4' _cell_volume 201.457 _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 Gd Gd0 1 0.000 0.000 0.000 1.0 Al Al1 1 0.000 0.340 0.660 1.0 Al Al2 1 0.000 0.660 0.340 1.0 Al Al3 1 0.660 0.340 0.340 1.0 Al Al4 1 0.340 0.660 0.660 1.0 Al Al5 1 0.500 0.780 0.220 1.0 Al Al6 1 0.500 0.220 0.780 1.0 Al Al7 1 0.720 0.780 0.780 1.0 Al Al8 1 0.280 0.220 0.220 1.0 Fe Fe9 1 0.000 0.000 0.500 1.0 Fe Fe10 1 0.500 0.000 0.500 1.0 Fe Fe11 1 0.500 0.500 0.000 1.0 Fe Fe12 1 0.000 0.500 0.000 1.0 [/CIF]

Ge

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.003 _cell_length_b 4.003 _cell_length_c 13.157 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge _chemical_formula_sum Ge8 _cell_volume 182.588 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.000 1.000 0.593 1.0 Ge Ge1 1 1.000 0.000 0.407 1.0 Ge Ge2 1 1.000 0.000 0.093 1.0 Ge Ge3 1 0.000 1.000 0.907 1.0 Ge Ge4 1 0.667 0.333 0.656 1.0 Ge Ge5 1 0.333 0.667 0.344 1.0 Ge Ge6 1 0.333 0.667 0.156 1.0 Ge Ge7 1 0.667 0.333 0.844 1.0 [/CIF]

YMg2

P-6m2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.322 _cell_length_b 3.322 _cell_length_c 16.689 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg2 _chemical_formula_sum 'Y2 Mg4' _cell_volume 159.479 _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 0.667 0.333 0.169 1.0 Y Y1 1 0.667 0.333 0.831 1.0 Mg Mg2 1 0.667 0.333 0.500 1.0 Mg Mg3 1 0.000 0.000 0.341 1.0 Mg Mg4 1 0.000 0.000 0.000 1.0 Mg Mg5 1 0.000 0.000 0.659 1.0 [/CIF]

Na10NbGa7Si6(SO8)6

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.561 _cell_length_b 8.825 _cell_length_c 22.079 _cell_angle_alpha 89.727 _cell_angle_beta 89.148 _cell_angle_gamma 119.875 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na10NbGa7Si6(SO8)6 _chemical_formula_sum 'Na30 Nb3 Ga21 Si18 S18 O144' _cell_volume 2966.381 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.318 0.001 0.250 1.0 Na Na1 1 0.819 0.001 0.252 1.0 Na Na2 1 0.184 0.365 0.251 1.0 Na Na3 1 0.685 0.370 0.244 1.0 Na Na4 1 0.998 0.631 0.248 1.0 Na Na5 1 0.497 0.623 0.252 1.0 Na Na6 1 0.315 0.629 0.750 1.0 Na Na7 1 0.810 0.621 0.750 1.0 Na Na8 1 0.997 0.357 0.750 1.0 Na Na9 1 0.683 0.005 0.754 1.0 Na Na10 1 0.160 0.346 0.581 1.0 Na Na11 1 0.014 0.696 0.581 1.0 Na Na12 1 0.333 0.966 0.585 1.0 Na Na13 1 0.830 0.965 0.579 1.0 Na Na14 1 0.833 0.691 0.077 1.0 Na Na15 1 0.169 0.304 0.913 1.0 Na Na16 1 0.670 0.305 0.916 1.0 Na Na17 1 0.354 0.666 0.417 1.0 Na Na18 1 0.999 0.996 0.493 1.0 Na Na19 1 0.509 0.997 0.499 1.0 Na Na20 1 0.994 0.985 0.995 1.0 Na Na21 1 0.495 0.980 0.997 1.0 Na Na22 1 0.336 0.330 0.834 1.0 Na Na23 1 0.832 0.332 0.836 1.0 Na Na24 1 0.338 0.332 0.335 1.0 Na Na25 1 0.837 0.338 0.335 1.0 Na Na26 1 0.163 0.664 0.164 1.0 Na Na27 1 0.657 0.651 0.161 1.0 Na Na28 1 0.169 0.673 0.666 1.0 Na Na29 1 0.659 0.640 0.667 1.0 Nb Nb30 1 0.998 0.007 0.644 1.0 Nb Nb31 1 0.001 0.994 0.149 1.0 Nb Nb32 1 0.496 0.001 0.141 1.0 Ga Ga33 1 0.998 0.000 0.342 1.0 Ga Ga34 1 0.497 0.984 0.351 1.0 Ga Ga35 1 0.991 0.001 0.851 1.0 Ga Ga36 1 0.498 0.991 0.852 1.0 Ga Ga37 1 0.502 0.002 0.649 1.0 Ga Ga38 1 0.318 0.321 0.681 1.0 Ga Ga39 1 0.826 0.332 0.683 1.0 Ga Ga40 1 0.343 0.344 0.190 1.0 Ga Ga41 1 0.845 0.362 0.181 1.0 Ga Ga42 1 0.343 0.368 0.981 1.0 Ga Ga43 1 0.835 0.365 0.984 1.0 Ga Ga44 1 0.343 0.358 0.486 1.0 Ga Ga45 1 0.838 0.342 0.485 1.0 Ga Ga46 1 0.170 0.676 0.016 1.0 Ga Ga47 1 0.666 0.655 0.021 1.0 Ga Ga48 1 0.169 0.668 0.524 1.0 Ga Ga49 1 0.663 0.659 0.515 1.0 Ga Ga50 1 0.163 0.663 0.309 1.0 Ga Ga51 1 0.659 0.644 0.317 1.0 Ga Ga52 1 0.171 0.659 0.819 1.0 Ga Ga53 1 0.672 0.653 0.814 1.0 Si Si54 1 0.148 0.005 0.253 1.0 Si Si55 1 0.353 0.706 0.253 1.0 Si Si56 1 0.851 0.703 0.256 1.0 Si Si57 1 0.996 0.290 0.251 1.0 Si Si58 1 0.501 0.285 0.255 1.0 Si Si59 1 0.147 0.290 0.755 1.0 Si Si60 1 0.639 0.283 0.750 1.0 Si Si61 1 0.850 0.003 0.752 1.0 Si Si62 1 0.974 0.339 0.582 1.0 Si Si63 1 0.195 0.049 0.580 1.0 Si Si64 1 0.341 0.637 0.585 1.0 Si Si65 1 0.825 0.613 0.582 1.0 Si Si66 1 0.482 0.618 0.083 1.0 Si Si67 1 0.988 0.626 0.081 1.0 Si Si68 1 0.691 0.334 0.083 1.0 Si Si69 1 0.315 0.673 0.917 1.0 Si Si70 1 0.816 0.674 0.917 1.0 Si Si71 1 0.523 0.669 0.417 1.0 S S72 1 0.645 0.000 0.250 1.0 S S73 1 0.004 0.713 0.753 1.0 S S74 1 0.499 0.704 0.750 1.0 S S75 1 0.354 0.005 0.751 1.0 S S76 1 0.479 0.337 0.585 1.0 S S77 1 0.685 0.041 0.582 1.0 S S78 1 0.330 0.048 0.082 1.0 S S79 1 0.834 0.051 0.083 1.0 S S80 1 0.190 0.336 0.082 1.0 S S81 1 0.019 0.377 0.918 1.0 S S82 1 0.520 0.376 0.916 1.0 S S83 1 0.168 0.956 0.916 1.0 S S84 1 0.667 0.953 0.916 1.0 S S85 1 0.310 0.959 0.417 1.0 S S86 1 0.815 0.964 0.417 1.0 S S87 1 0.163 0.373 0.417 1.0 S S88 1 0.669 0.370 0.418 1.0 S S89 1 0.021 0.667 0.417 1.0 O O90 1 0.106 0.055 0.310 1.0 O O91 1 0.607 0.034 0.305 1.0 O O92 1 0.414 0.781 0.312 1.0 O O93 1 0.920 0.789 0.309 1.0 O O94 1 0.485 0.158 0.312 1.0 O O95 1 0.973 0.162 0.309 1.0 O O96 1 0.100 0.171 0.815 1.0 O O97 1 0.598 0.157 0.811 1.0 O O98 1 0.478 0.780 0.803 1.0 O O99 1 0.988 0.796 0.804 1.0 O O100 1 0.407 0.025 0.804 1.0 O O101 1 0.918 0.048 0.806 1.0 O O102 1 0.389 0.966 0.695 1.0 O O103 1 0.897 0.963 0.692 1.0 O O104 1 0.084 0.195 0.695 1.0 O O105 1 0.581 0.189 0.691 1.0 O O106 1 0.016 0.813 0.695 1.0 O O107 1 0.516 0.815 0.695 1.0 O O108 1 0.400 0.840 0.196 1.0 O O109 1 0.896 0.830 0.193 1.0 O O110 1 0.017 0.198 0.193 1.0 O O111 1 0.519 0.196 0.194 1.0 O O112 1 0.081 0.961 0.195 1.0 O O113 1 0.589 0.968 0.197 1.0 O O114 1 0.438 0.362 0.639 1.0 O O115 1 0.934 0.375 0.643 1.0 O O116 1 0.254 0.118 0.640 1.0 O O117 1 0.740 0.115 0.637 1.0 O O118 1 0.316 0.510 0.644 1.0 O O119 1 0.813 0.511 0.646 1.0 O O120 1 0.440 0.505 0.146 1.0 O O121 1 0.950 0.526 0.146 1.0 O O122 1 0.319 0.121 0.139 1.0 O O123 1 0.823 0.127 0.140 1.0 O O124 1 0.239 0.353 0.137 1.0 O O125 1 0.750 0.365 0.143 1.0 O O126 1 0.228 0.304 0.027 1.0 O O127 1 0.727 0.291 0.021 1.0 O O128 1 0.421 0.544 0.026 1.0 O O129 1 0.920 0.545 0.027 1.0 O O130 1 0.342 0.155 0.028 1.0 O O131 1 0.848 0.158 0.029 1.0 O O132 1 0.238 0.183 0.523 1.0 O O133 1 0.727 0.151 0.528 1.0 O O134 1 0.356 0.559 0.523 1.0 O O135 1 0.853 0.537 0.525 1.0 O O136 1 0.424 0.301 0.530 1.0 O O137 1 0.910 0.280 0.525 1.0 O O138 1 0.266 0.699 0.975 1.0 O O139 1 0.769 0.700 0.978 1.0 O O140 1 0.077 0.463 0.969 1.0 O O141 1 0.574 0.453 0.970 1.0 O O142 1 0.152 0.848 0.971 1.0 O O143 1 0.654 0.844 0.970 1.0 O O144 1 0.268 0.844 0.471 1.0 O O145 1 0.774 0.859 0.473 1.0 O O146 1 0.153 0.457 0.473 1.0 O O147 1 0.656 0.455 0.471 1.0 O O148 1 0.072 0.686 0.472 1.0 O O149 1 0.584 0.697 0.475 1.0 O O150 1 0.063 0.645 0.362 1.0 O O151 1 0.566 0.641 0.355 1.0 O O152 1 0.259 0.876 0.362 1.0 O O153 1 0.762 0.881 0.362 1.0 O O154 1 0.177 0.486 0.362 1.0 O O155 1 0.686 0.477 0.361 1.0 O O156 1 0.057 0.482 0.860 1.0 O O157 1 0.559 0.487 0.861 1.0 O O158 1 0.179 0.871 0.861 1.0 O O159 1 0.675 0.871 0.859 1.0 O O160 1 0.255 0.627 0.856 1.0 O O161 1 0.754 0.629 0.857 1.0 O O162 1 0.012 0.825 0.413 1.0 O O163 1 0.509 0.842 0.412 1.0 O O164 1 0.398 0.971 0.414 1.0 O O165 1 0.903 0.981 0.413 1.0 O O166 1 0.084 0.200 0.413 1.0 O O167 1 0.590 0.198 0.413 1.0 O O168 1 0.016 0.205 0.913 1.0 O O169 1 0.515 0.203 0.910 1.0 O O170 1 0.090 0.982 0.912 1.0 O O171 1 0.589 0.980 0.913 1.0 O O172 1 0.413 0.847 0.909 1.0 O O173 1 0.914 0.847 0.910 1.0 O O174 1 0.486 0.176 0.590 1.0 O O175 1 0.988 0.166 0.589 1.0 O O176 1 0.095 0.025 0.590 1.0 O O177 1 0.598 0.023 0.588 1.0 O O178 1 0.423 0.837 0.593 1.0 O O179 1 0.917 0.812 0.590 1.0 O O180 1 0.489 0.813 0.093 1.0 O O181 1 0.991 0.821 0.088 1.0 O O182 1 0.412 0.031 0.085 1.0 O O183 1 0.914 0.027 0.087 1.0 O O184 1 0.100 0.176 0.087 1.0 O O185 1 0.592 0.162 0.090 1.0 O O186 1 0.348 0.165 0.744 1.0 O O187 1 0.843 0.178 0.741 1.0 O O188 1 0.246 0.319 0.748 1.0 O O189 1 0.739 0.307 0.745 1.0 O O190 1 0.422 0.528 0.744 1.0 O O191 1 0.925 0.537 0.748 1.0 O O192 1 0.340 0.513 0.245 1.0 O O193 1 0.838 0.510 0.247 1.0 O O194 1 0.413 0.301 0.248 1.0 O O195 1 0.908 0.304 0.242 1.0 O O196 1 0.243 0.172 0.239 1.0 O O197 1 0.734 0.155 0.243 1.0 O O198 1 0.318 0.486 0.921 1.0 O O199 1 0.821 0.491 0.920 1.0 O O200 1 0.429 0.348 0.922 1.0 O O201 1 0.930 0.350 0.924 1.0 O O202 1 0.247 0.131 0.921 1.0 O O203 1 0.747 0.128 0.919 1.0 O O204 1 0.319 0.132 0.423 1.0 O O205 1 0.821 0.139 0.421 1.0 O O206 1 0.244 0.361 0.419 1.0 O O207 1 0.749 0.351 0.423 1.0 O O208 1 0.423 0.492 0.422 1.0 O O209 1 0.933 0.505 0.420 1.0 O O210 1 0.179 0.491 0.077 1.0 O O211 1 0.684 0.511 0.079 1.0 O O212 1 0.085 0.651 0.073 1.0 O O213 1 0.581 0.652 0.074 1.0 O O214 1 0.254 0.869 0.078 1.0 O O215 1 0.757 0.872 0.080 1.0 O O216 1 0.176 0.850 0.573 1.0 O O217 1 0.679 0.867 0.578 1.0 O O218 1 0.251 0.653 0.577 1.0 O O219 1 0.744 0.655 0.573 1.0 O O220 1 0.074 0.504 0.575 1.0 O O221 1 0.567 0.492 0.578 1.0 O O222 1 0.154 0.828 0.258 1.0 O O223 1 0.655 0.843 0.255 1.0 O O224 1 0.257 0.691 0.258 1.0 O O225 1 0.757 0.698 0.262 1.0 O O226 1 0.083 0.481 0.257 1.0 O O227 1 0.588 0.480 0.256 1.0 O O228 1 0.152 0.484 0.756 1.0 O O229 1 0.651 0.479 0.755 1.0 O O230 1 0.083 0.693 0.757 1.0 O O231 1 0.580 0.696 0.758 1.0 O O232 1 0.264 0.845 0.757 1.0 O O233 1 0.753 0.829 0.756 1.0 [/CIF]

Mg149Mn

P-6m2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.887 _cell_length_b 15.887 _cell_length_c 15.621 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg149Mn _chemical_formula_sum 'Mg149 Mn1' _cell_volume 3414.276 _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 0.602 0.000 0.000 1.0 Mg Mg1 1 0.398 0.000 0.000 1.0 Mg Mg2 1 0.808 0.001 0.000 1.0 Mg Mg3 1 0.193 0.001 0.000 1.0 Mg Mg4 1 0.999 0.192 0.000 1.0 Mg Mg5 1 0.193 0.192 0.000 1.0 Mg Mg6 1 0.600 0.200 0.000 1.0 Mg Mg7 1 0.399 0.199 0.000 1.0 Mg Mg8 1 0.801 0.199 0.000 1.0 Mg Mg9 1 0.398 0.398 0.000 1.0 Mg Mg10 1 1.000 0.398 0.000 1.0 Mg Mg11 1 0.199 0.398 0.000 1.0 Mg Mg12 1 0.600 0.400 0.000 1.0 Mg Mg13 1 0.800 0.400 0.000 1.0 Mg Mg14 1 0.400 0.600 0.000 1.0 Mg Mg15 1 0.200 0.600 0.000 1.0 Mg Mg16 1 0.801 0.601 0.000 1.0 Mg Mg17 1 1.000 0.602 0.000 1.0 Mg Mg18 1 0.602 0.602 0.000 1.0 Mg Mg19 1 0.400 0.800 0.000 1.0 Mg Mg20 1 0.199 0.801 0.000 1.0 Mg Mg21 1 0.602 0.801 0.000 1.0 Mg Mg22 1 0.808 0.807 0.000 1.0 Mg Mg23 1 0.999 0.807 0.000 1.0 Mg Mg24 1 0.064 0.128 0.158 1.0 Mg Mg25 1 0.064 0.936 0.158 1.0 Mg Mg26 1 0.872 0.936 0.158 1.0 Mg Mg27 1 0.266 0.333 0.166 1.0 Mg Mg28 1 0.067 0.333 0.166 1.0 Mg Mg29 1 0.667 0.734 0.166 1.0 Mg Mg30 1 0.067 0.734 0.166 1.0 Mg Mg31 1 0.266 0.933 0.166 1.0 Mg Mg32 1 0.667 0.933 0.166 1.0 Mg Mg33 1 0.467 0.533 0.166 1.0 Mg Mg34 1 0.067 0.533 0.166 1.0 Mg Mg35 1 0.467 0.933 0.166 1.0 Mg Mg36 1 0.667 0.333 0.166 1.0 Mg Mg37 1 0.267 0.533 0.166 1.0 Mg Mg38 1 0.467 0.733 0.166 1.0 Mg Mg39 1 0.267 0.733 0.166 1.0 Mg Mg40 1 0.467 0.134 0.167 1.0 Mg Mg41 1 0.667 0.134 0.167 1.0 Mg Mg42 1 0.467 0.333 0.167 1.0 Mg Mg43 1 0.866 0.333 0.167 1.0 Mg Mg44 1 0.866 0.533 0.167 1.0 Mg Mg45 1 0.667 0.533 0.167 1.0 Mg Mg46 1 0.268 0.134 0.166 1.0 Mg Mg47 1 0.866 0.134 0.166 1.0 Mg Mg48 1 0.866 0.732 0.166 1.0 Mg Mg49 1 0.199 0.200 0.332 1.0 Mg Mg50 1 0.000 0.200 0.332 1.0 Mg Mg51 1 0.000 0.801 0.332 1.0 Mg Mg52 1 0.800 0.801 0.332 1.0 Mg Mg53 1 0.199 1.000 0.332 1.0 Mg Mg54 1 0.800 1.000 0.332 1.0 Mg Mg55 1 0.000 0.000 0.333 1.0 Mg Mg56 1 0.000 0.399 0.333 1.0 Mg Mg57 1 0.399 0.399 0.333 1.0 Mg Mg58 1 0.000 0.601 0.333 1.0 Mg Mg59 1 0.601 0.601 0.333 1.0 Mg Mg60 1 0.601 1.000 0.333 1.0 Mg Mg61 1 0.399 1.000 0.333 1.0 Mg Mg62 1 0.600 0.199 0.333 1.0 Mg Mg63 1 0.600 0.400 0.333 1.0 Mg Mg64 1 0.801 0.400 0.333 1.0 Mg Mg65 1 0.200 0.400 0.333 1.0 Mg Mg66 1 0.600 0.800 0.333 1.0 Mg Mg67 1 0.200 0.800 0.333 1.0 Mg Mg68 1 0.800 0.200 0.333 1.0 Mg Mg69 1 0.400 0.200 0.333 1.0 Mg Mg70 1 0.800 0.600 0.333 1.0 Mg Mg71 1 0.400 0.600 0.333 1.0 Mg Mg72 1 0.200 0.600 0.333 1.0 Mg Mg73 1 0.400 0.800 0.333 1.0 Mg Mg74 1 0.067 0.133 0.500 1.0 Mg Mg75 1 0.267 0.133 0.500 1.0 Mg Mg76 1 0.867 0.133 0.500 1.0 Mg Mg77 1 0.667 0.134 0.500 1.0 Mg Mg78 1 0.467 0.134 0.500 1.0 Mg Mg79 1 0.066 0.333 0.500 1.0 Mg Mg80 1 0.267 0.333 0.500 1.0 Mg Mg81 1 0.467 0.333 0.500 1.0 Mg Mg82 1 0.866 0.333 0.500 1.0 Mg Mg83 1 0.667 0.333 0.500 1.0 Mg Mg84 1 0.266 0.533 0.500 1.0 Mg Mg85 1 0.467 0.533 0.500 1.0 Mg Mg86 1 0.065 0.533 0.500 1.0 Mg Mg87 1 0.667 0.533 0.500 1.0 Mg Mg88 1 0.866 0.533 0.500 1.0 Mg Mg89 1 0.467 0.734 0.500 1.0 Mg Mg90 1 0.266 0.734 0.500 1.0 Mg Mg91 1 0.066 0.733 0.500 1.0 Mg Mg92 1 0.667 0.733 0.500 1.0 Mg Mg93 1 0.867 0.733 0.500 1.0 Mg Mg94 1 0.867 0.933 0.500 1.0 Mg Mg95 1 0.067 0.933 0.500 1.0 Mg Mg96 1 0.667 0.934 0.500 1.0 Mg Mg97 1 0.267 0.934 0.500 1.0 Mg Mg98 1 0.467 0.935 0.500 1.0 Mg Mg99 1 0.400 0.600 0.667 1.0 Mg Mg100 1 0.200 0.600 0.667 1.0 Mg Mg101 1 0.400 0.800 0.667 1.0 Mg Mg102 1 0.800 0.200 0.667 1.0 Mg Mg103 1 0.400 0.200 0.667 1.0 Mg Mg104 1 0.800 0.600 0.667 1.0 Mg Mg105 1 0.200 0.400 0.667 1.0 Mg Mg106 1 0.600 0.800 0.667 1.0 Mg Mg107 1 0.200 0.800 0.667 1.0 Mg Mg108 1 0.600 0.199 0.667 1.0 Mg Mg109 1 0.600 0.400 0.667 1.0 Mg Mg110 1 0.801 0.400 0.667 1.0 Mg Mg111 1 0.000 0.399 0.667 1.0 Mg Mg112 1 0.399 0.399 0.667 1.0 Mg Mg113 1 0.000 0.601 0.667 1.0 Mg Mg114 1 0.601 0.601 0.667 1.0 Mg Mg115 1 0.601 1.000 0.667 1.0 Mg Mg116 1 0.399 1.000 0.667 1.0 Mg Mg117 1 0.000 0.000 0.667 1.0 Mg Mg118 1 0.199 0.200 0.668 1.0 Mg Mg119 1 0.000 0.200 0.668 1.0 Mg Mg120 1 0.000 0.801 0.668 1.0 Mg Mg121 1 0.800 0.801 0.668 1.0 Mg Mg122 1 0.199 1.000 0.668 1.0 Mg Mg123 1 0.800 1.000 0.668 1.0 Mg Mg124 1 0.268 0.134 0.834 1.0 Mg Mg125 1 0.866 0.134 0.834 1.0 Mg Mg126 1 0.866 0.732 0.834 1.0 Mg Mg127 1 0.467 0.134 0.833 1.0 Mg Mg128 1 0.667 0.134 0.833 1.0 Mg Mg129 1 0.467 0.333 0.833 1.0 Mg Mg130 1 0.866 0.333 0.833 1.0 Mg Mg131 1 0.866 0.533 0.833 1.0 Mg Mg132 1 0.667 0.533 0.833 1.0 Mg Mg133 1 0.267 0.533 0.834 1.0 Mg Mg134 1 0.467 0.733 0.834 1.0 Mg Mg135 1 0.267 0.733 0.834 1.0 Mg Mg136 1 0.667 0.333 0.834 1.0 Mg Mg137 1 0.467 0.533 0.834 1.0 Mg Mg138 1 0.067 0.533 0.834 1.0 Mg Mg139 1 0.467 0.933 0.834 1.0 Mg Mg140 1 0.266 0.333 0.834 1.0 Mg Mg141 1 0.067 0.333 0.834 1.0 Mg Mg142 1 0.667 0.734 0.834 1.0 Mg Mg143 1 0.067 0.734 0.834 1.0 Mg Mg144 1 0.266 0.933 0.834 1.0 Mg Mg145 1 0.667 0.933 0.834 1.0 Mg Mg146 1 0.064 0.128 0.842 1.0 Mg Mg147 1 0.064 0.936 0.842 1.0 Mg Mg148 1 0.872 0.936 0.842 1.0 Mn Mn149 1 0.000 0.000 0.000 1.0 [/CIF]

Yb2US3O2

I4mm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.589 _cell_length_b 10.589 _cell_length_c 10.589 _cell_angle_alpha 159.428 _cell_angle_beta 159.428 _cell_angle_gamma 29.254 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2US3O2 _chemical_formula_sum 'Yb2 U1 S3 O2' _cell_volume 146.525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.495 0.495 0.000 1.0 Yb Yb1 1 0.813 0.813 0.000 1.0 U U2 1 0.189 0.189 0.000 1.0 S S3 1 0.628 0.628 0.000 1.0 S S4 1 0.363 0.363 0.000 1.0 S S5 1 0.035 0.035 0.000 1.0 O O6 1 0.738 0.238 0.500 1.0 O O7 1 0.238 0.738 0.500 1.0 [/CIF]

Na24Mg10Ta2Si9(SO8)9

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.140 _cell_length_b 9.123 _cell_length_c 22.154 _cell_angle_alpha 90.112 _cell_angle_beta 89.888 _cell_angle_gamma 119.813 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na24Mg10Ta2Si9(SO8)9 _chemical_formula_sum 'Na24 Mg10 Ta2 Si9 S9 O72' _cell_volume 1602.704 _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 0.639 0.005 0.247 1.0 Na Na1 1 0.377 0.352 0.254 1.0 Na Na2 1 0.993 0.651 0.249 1.0 Na Na3 1 0.646 0.635 0.751 1.0 Na Na4 1 0.984 0.346 0.752 1.0 Na Na5 1 0.367 0.019 0.753 1.0 Na Na6 1 0.293 0.330 0.589 1.0 Na Na7 1 0.031 0.705 0.595 1.0 Na Na8 1 0.671 0.964 0.590 1.0 Na Na9 1 0.296 0.962 0.079 1.0 Na Na10 1 0.669 0.704 0.085 1.0 Na Na11 1 0.037 0.335 0.072 1.0 Na Na12 1 0.978 0.674 0.907 1.0 Na Na13 1 0.711 0.049 0.904 1.0 Na Na14 1 0.314 0.278 0.907 1.0 Na Na15 1 0.968 0.286 0.421 1.0 Na Na16 1 0.340 0.052 0.411 1.0 Na Na17 1 0.695 0.672 0.415 1.0 Na Na18 1 1.000 0.011 0.496 1.0 Na Na19 1 0.010 0.009 0.988 1.0 Na Na20 1 0.667 0.326 0.828 1.0 Na Na21 1 0.648 0.327 0.334 1.0 Na Na22 1 0.338 0.676 0.165 1.0 Na Na23 1 0.337 0.666 0.671 1.0 Mg Mg24 1 0.003 0.999 0.351 1.0 Mg Mg25 1 0.009 0.008 0.846 1.0 Mg Mg26 1 0.001 0.004 0.667 1.0 Mg Mg27 1 0.997 0.985 0.157 1.0 Mg Mg28 1 0.668 0.332 0.691 1.0 Mg Mg29 1 0.657 0.331 0.187 1.0 Mg Mg30 1 0.668 0.326 0.974 1.0 Mg Mg31 1 0.655 0.326 0.479 1.0 Mg Mg32 1 0.325 0.664 0.006 1.0 Mg Mg33 1 0.342 0.665 0.514 1.0 Ta Ta34 1 0.353 0.678 0.316 1.0 Ta Ta35 1 0.322 0.670 0.812 1.0 Si Si36 1 0.295 0.999 0.249 1.0 Si Si37 1 0.710 0.705 0.250 1.0 Si Si38 1 0.297 0.297 0.749 1.0 Si Si39 1 0.994 0.707 0.749 1.0 Si Si40 1 0.705 0.998 0.750 1.0 Si Si41 1 0.037 0.367 0.921 1.0 Si Si42 1 0.331 0.964 0.922 1.0 Si Si43 1 0.639 0.970 0.422 1.0 Si Si44 1 0.329 0.367 0.420 1.0 S S45 1 0.002 0.296 0.249 1.0 S S46 1 0.959 0.337 0.581 1.0 S S47 1 0.371 0.037 0.581 1.0 S S48 1 0.668 0.625 0.581 1.0 S S49 1 0.956 0.624 0.085 1.0 S S50 1 0.672 0.042 0.085 1.0 S S51 1 0.373 0.335 0.084 1.0 S S52 1 0.624 0.666 0.920 1.0 S S53 1 0.045 0.666 0.418 1.0 O O54 1 0.213 0.034 0.308 1.0 O O55 1 0.822 0.791 0.309 1.0 O O56 1 0.974 0.192 0.303 1.0 O O57 1 0.217 0.180 0.807 1.0 O O58 1 0.963 0.788 0.809 1.0 O O59 1 0.821 0.029 0.809 1.0 O O60 1 0.772 0.951 0.688 1.0 O O61 1 0.180 0.232 0.688 1.0 O O62 1 0.046 0.823 0.689 1.0 O O63 1 0.773 0.823 0.190 1.0 O O64 1 0.033 0.220 0.195 1.0 O O65 1 0.181 0.958 0.189 1.0 O O66 1 0.875 0.354 0.635 1.0 O O67 1 0.475 0.117 0.635 1.0 O O68 1 0.649 0.523 0.635 1.0 O O69 1 0.875 0.521 0.140 1.0 O O70 1 0.649 0.122 0.139 1.0 O O71 1 0.475 0.355 0.139 1.0 O O72 1 0.455 0.313 0.031 1.0 O O73 1 0.853 0.541 0.031 1.0 O O74 1 0.689 0.145 0.031 1.0 O O75 1 0.454 0.139 0.526 1.0 O O76 1 0.686 0.542 0.526 1.0 O O77 1 0.858 0.319 0.526 1.0 O O78 1 0.545 0.690 0.975 1.0 O O79 1 0.153 0.446 0.981 1.0 O O80 1 0.310 0.856 0.983 1.0 O O81 1 0.543 0.848 0.478 1.0 O O82 1 0.292 0.452 0.478 1.0 O O83 1 0.149 0.691 0.472 1.0 O O84 1 0.126 0.641 0.362 1.0 O O85 1 0.507 0.865 0.360 1.0 O O86 1 0.348 0.496 0.360 1.0 O O87 1 0.147 0.499 0.864 1.0 O O88 1 0.359 0.859 0.864 1.0 O O89 1 0.516 0.640 0.866 1.0 O O90 1 0.027 0.818 0.412 1.0 O O91 1 0.819 0.981 0.411 1.0 O O92 1 0.165 0.180 0.411 1.0 O O93 1 0.010 0.179 0.914 1.0 O O94 1 0.158 0.972 0.914 1.0 O O95 1 0.792 0.817 0.915 1.0 O O96 1 0.979 0.183 0.583 1.0 O O97 1 0.200 0.022 0.584 1.0 O O98 1 0.821 0.798 0.583 1.0 O O99 1 0.974 0.797 0.088 1.0 O O100 1 0.829 0.029 0.088 1.0 O O101 1 0.199 0.185 0.089 1.0 O O102 1 0.673 0.157 0.743 1.0 O O103 1 0.487 0.329 0.741 1.0 O O104 1 0.842 0.514 0.742 1.0 O O105 1 0.682 0.514 0.243 1.0 O O106 1 0.853 0.318 0.241 1.0 O O107 1 0.490 0.154 0.244 1.0 O O108 1 0.638 0.511 0.925 1.0 O O109 1 0.859 0.370 0.921 1.0 O O110 1 0.501 0.151 0.920 1.0 O O111 1 0.650 0.153 0.419 1.0 O O112 1 0.508 0.367 0.419 1.0 O O113 1 0.875 0.512 0.422 1.0 O O114 1 0.360 0.494 0.082 1.0 O O115 1 0.129 0.643 0.082 1.0 O O116 1 0.521 0.867 0.081 1.0 O O117 1 0.348 0.862 0.577 1.0 O O118 1 0.512 0.643 0.579 1.0 O O119 1 0.131 0.494 0.578 1.0 O O120 1 0.303 0.815 0.258 1.0 O O121 1 0.510 0.680 0.257 1.0 O O122 1 0.155 0.469 0.255 1.0 O O123 1 0.318 0.491 0.760 1.0 O O124 1 0.172 0.689 0.758 1.0 O O125 1 0.514 0.823 0.760 1.0 [/CIF]

HoTlRh2

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.684 _cell_length_b 4.683 _cell_length_c 4.683 _cell_angle_alpha 60.016 _cell_angle_beta 59.993 _cell_angle_gamma 59.991 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoTlRh2 _chemical_formula_sum 'Ho1 Tl1 Rh2' _cell_volume 72.628 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.250 0.250 0.250 1.0 Tl Tl1 1 0.750 0.750 0.750 1.0 Rh Rh2 1 1.000 1.000 0.000 1.0 Rh Rh3 1 0.500 0.500 0.500 1.0 [/CIF]

LiNbPO5

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.620 _cell_length_b 7.620 _cell_length_c 10.896 _cell_angle_alpha 68.026 _cell_angle_beta 68.026 _cell_angle_gamma 41.802 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbPO5 _chemical_formula_sum 'Li4 Nb4 P4 O20' _cell_volume 386.432 _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 0.502 0.999 0.249 1.0 Li Li1 1 0.500 0.492 0.252 1.0 Li Li2 1 0.508 0.500 0.748 1.0 Li Li3 1 0.001 0.498 0.751 1.0 Nb Nb4 1 0.502 0.498 0.500 1.0 Nb Nb5 1 0.998 0.494 0.252 1.0 Nb Nb6 1 0.503 0.497 0.000 1.0 Nb Nb7 1 0.506 0.002 0.748 1.0 P P8 1 0.876 0.869 0.440 1.0 P P9 1 0.122 0.120 0.063 1.0 P P10 1 0.880 0.878 0.937 1.0 P P11 1 0.131 0.124 0.560 1.0 O O12 1 0.197 0.186 0.410 1.0 O O13 1 0.821 0.797 0.354 1.0 O O14 1 0.179 0.703 0.409 1.0 O O15 1 0.335 0.407 0.168 1.0 O O16 1 0.702 0.171 0.405 1.0 O O17 1 0.664 0.580 0.335 1.0 O O18 1 0.801 0.801 0.092 1.0 O O19 1 0.179 0.189 0.151 1.0 O O20 1 0.705 0.174 0.909 1.0 O O21 1 0.175 0.698 0.905 1.0 O O22 1 0.818 0.288 0.095 1.0 O O23 1 0.293 0.818 0.097 1.0 O O24 1 0.188 0.194 0.911 1.0 O O25 1 0.802 0.815 0.853 1.0 O O26 1 0.829 0.298 0.595 1.0 O O27 1 0.581 0.662 0.834 1.0 O O28 1 0.297 0.821 0.591 1.0 O O29 1 0.420 0.336 0.665 1.0 O O30 1 0.203 0.179 0.646 1.0 O O31 1 0.814 0.803 0.590 1.0 [/CIF]

Rb2Pd(S4O13)2

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.722 _cell_length_b 8.858 _cell_length_c 9.533 _cell_angle_alpha 107.894 _cell_angle_beta 88.935 _cell_angle_gamma 107.321 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Pd(S4O13)2 _chemical_formula_sum 'Rb2 Pd1 S8 O26' _cell_volume 590.561 _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 Rb Rb0 1 0.132 0.270 0.884 1.0 Rb Rb1 1 0.868 0.730 0.116 1.0 Pd Pd2 1 0.500 0.500 0.500 1.0 S S3 1 0.670 0.360 0.708 1.0 S S4 1 0.330 0.640 0.292 1.0 S S5 1 0.876 0.191 0.483 1.0 S S6 1 0.124 0.809 0.517 1.0 S S7 1 0.389 0.152 0.226 1.0 S S8 1 0.611 0.848 0.774 1.0 S S9 1 0.788 0.222 0.197 1.0 S S10 1 0.212 0.778 0.803 1.0 O O11 1 0.700 0.186 0.572 1.0 O O12 1 0.300 0.814 0.428 1.0 O O13 1 0.700 0.485 0.627 1.0 O O14 1 0.300 0.515 0.373 1.0 O O15 1 0.814 0.410 0.822 1.0 O O16 1 0.186 0.590 0.178 1.0 O O17 1 0.848 0.299 0.376 1.0 O O18 1 0.152 0.701 0.624 1.0 O O19 1 0.037 0.296 0.575 1.0 O O20 1 0.963 0.704 0.425 1.0 O O21 1 0.486 0.291 0.737 1.0 O O22 1 0.514 0.709 0.263 1.0 O O23 1 0.854 0.023 0.395 1.0 O O24 1 0.146 0.977 0.605 1.0 O O25 1 0.424 0.247 0.386 1.0 O O26 1 0.576 0.753 0.614 1.0 O O27 1 0.594 0.095 0.187 1.0 O O28 1 0.406 0.905 0.813 1.0 O O29 1 0.783 0.366 0.161 1.0 O O30 1 0.217 0.634 0.839 1.0 O O31 1 0.906 0.128 0.128 1.0 O O32 1 0.094 0.872 0.872 1.0 O O33 1 0.380 0.245 0.128 1.0 O O34 1 0.620 0.755 0.872 1.0 O O35 1 0.266 0.987 0.199 1.0 O O36 1 0.734 0.013 0.801 1.0 [/CIF]

Sm2CoPtO6

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.840 _cell_length_b 5.427 _cell_length_c 9.493 _cell_angle_alpha 55.112 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2CoPtO6 _chemical_formula_sum 'Sm4 Co2 Pt2 O12' _cell_volume 246.789 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.429 0.228 0.749 1.0 Sm Sm1 1 0.571 0.772 0.251 1.0 Sm Sm2 1 0.929 0.772 0.751 1.0 Sm Sm3 1 0.071 0.228 0.249 1.0 Co Co4 1 0.000 0.500 0.500 1.0 Co Co5 1 0.500 0.500 0.000 1.0 Pt Pt6 1 0.000 0.000 0.000 1.0 Pt Pt7 1 0.500 0.000 0.500 1.0 O O8 1 0.042 0.363 0.750 1.0 O O9 1 0.958 0.637 0.250 1.0 O O10 1 0.542 0.637 0.750 1.0 O O11 1 0.458 0.363 0.250 1.0 O O12 1 0.702 0.872 0.941 1.0 O O13 1 0.298 0.128 0.059 1.0 O O14 1 0.202 0.128 0.559 1.0 O O15 1 0.798 0.872 0.441 1.0 O O16 1 0.193 0.744 0.946 1.0 O O17 1 0.807 0.256 0.054 1.0 O O18 1 0.693 0.256 0.554 1.0 O O19 1 0.307 0.744 0.446 1.0 [/CIF]

Ta2ZnS4

P-3m1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.408 _cell_length_b 3.408 _cell_length_c 12.484 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ZnS4 _chemical_formula_sum 'Ta2 Zn1 S4' _cell_volume 125.545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.000 0.000 0.248 1.0 Ta Ta1 1 0.000 0.000 0.752 1.0 Zn Zn2 1 0.000 0.000 0.500 1.0 S S3 1 0.333 0.667 0.375 1.0 S S4 1 0.667 0.333 0.625 1.0 S S5 1 0.667 0.333 0.873 1.0 S S6 1 0.333 0.667 0.127 1.0 [/CIF]

RbMgFe(MoO4)2

P3

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.877 _cell_length_b 5.877 _cell_length_c 10.323 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMgFe(MoO4)2 _chemical_formula_sum 'Rb1 Mg1 Fe1 Mo2 O8' _cell_volume 308.751 _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 0.000 0.000 0.624 1.0 Mg Mg1 1 0.000 0.000 0.241 1.0 Fe Fe2 1 0.000 0.000 0.972 1.0 Mo Mo3 1 0.667 0.333 0.810 1.0 Mo Mo4 1 0.333 0.667 0.174 1.0 O O5 1 0.175 0.319 0.126 1.0 O O6 1 0.793 0.668 0.863 1.0 O O7 1 0.333 0.667 0.343 1.0 O O8 1 0.875 0.207 0.863 1.0 O O9 1 0.667 0.333 0.638 1.0 O O10 1 0.681 0.856 0.126 1.0 O O11 1 0.332 0.125 0.863 1.0 O O12 1 0.144 0.825 0.126 1.0 [/CIF]

Li3MnV(PO4)3

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.618 _cell_length_b 8.792 _cell_length_c 11.992 _cell_angle_alpha 90.086 _cell_angle_beta 91.663 _cell_angle_gamma 90.773 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3MnV(PO4)3 _chemical_formula_sum 'Li12 Mn4 V4 P12 O48' _cell_volume 908.147 _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 0.065 0.486 0.348 1.0 Li Li1 1 0.079 0.914 0.690 1.0 Li Li2 1 0.180 0.221 0.178 1.0 Li Li3 1 0.321 0.722 0.323 1.0 Li Li4 1 0.419 0.413 0.810 1.0 Li Li5 1 0.436 0.989 0.154 1.0 Li Li6 1 0.564 0.015 0.847 1.0 Li Li7 1 0.581 0.585 0.191 1.0 Li Li8 1 0.680 0.277 0.678 1.0 Li Li9 1 0.821 0.779 0.823 1.0 Li Li10 1 0.921 0.085 0.310 1.0 Li Li11 1 0.935 0.513 0.652 1.0 Mn Mn12 1 0.252 0.036 0.392 1.0 Mn Mn13 1 0.748 0.965 0.608 1.0 Mn Mn14 1 0.752 0.463 0.891 1.0 Mn Mn15 1 0.752 0.028 0.107 1.0 V V16 1 0.244 0.972 0.895 1.0 V V17 1 0.246 0.535 0.108 1.0 V V18 1 0.254 0.472 0.606 1.0 V V19 1 0.745 0.527 0.395 1.0 P P20 1 0.043 0.750 0.490 1.0 P P21 1 0.114 0.618 0.846 1.0 P P22 1 0.116 0.887 0.148 1.0 P P23 1 0.384 0.118 0.652 1.0 P P24 1 0.385 0.389 0.354 1.0 P P25 1 0.456 0.253 0.011 1.0 P P26 1 0.543 0.751 0.989 1.0 P P27 1 0.616 0.611 0.649 1.0 P P28 1 0.616 0.882 0.349 1.0 P P29 1 0.884 0.111 0.851 1.0 P P30 1 0.884 0.381 0.149 1.0 P P31 1 0.957 0.250 0.510 1.0 O O32 1 0.051 0.107 0.895 1.0 O O33 1 0.045 0.130 0.446 1.0 O O34 1 0.055 0.335 0.601 1.0 O O35 1 0.056 0.420 0.187 1.0 O O36 1 0.101 0.637 0.581 1.0 O O37 1 0.125 0.794 0.830 1.0 O O38 1 0.139 0.579 0.970 1.0 O O39 1 0.131 0.006 0.248 1.0 O O40 1 0.176 0.730 0.188 1.0 O O41 1 0.189 0.821 0.434 1.0 O O42 1 0.230 0.529 0.776 1.0 O O43 1 0.237 0.950 0.063 1.0 O O44 1 0.266 0.449 0.438 1.0 O O45 1 0.268 0.029 0.723 1.0 O O46 1 0.311 0.324 0.065 1.0 O O47 1 0.327 0.230 0.312 1.0 O O48 1 0.362 0.080 0.527 1.0 O O49 1 0.372 0.506 0.254 1.0 O O50 1 0.372 0.294 0.669 1.0 O O51 1 0.399 0.140 0.918 1.0 O O52 1 0.446 0.836 0.900 1.0 O O53 1 0.446 0.917 0.309 1.0 O O54 1 0.449 0.605 0.605 1.0 O O55 1 0.452 0.633 0.056 1.0 O O56 1 0.546 0.375 0.947 1.0 O O57 1 0.553 0.392 0.398 1.0 O O58 1 0.554 0.082 0.691 1.0 O O59 1 0.550 0.170 0.103 1.0 O O60 1 0.602 0.864 0.084 1.0 O O61 1 0.628 0.705 0.331 1.0 O O62 1 0.630 0.492 0.749 1.0 O O63 1 0.636 0.918 0.474 1.0 O O64 1 0.673 0.770 0.689 1.0 O O65 1 0.686 0.681 0.935 1.0 O O66 1 0.733 0.973 0.280 1.0 O O67 1 0.735 0.551 0.564 1.0 O O68 1 0.763 0.049 0.935 1.0 O O69 1 0.770 0.469 0.222 1.0 O O70 1 0.811 0.180 0.566 1.0 O O71 1 0.829 0.268 0.810 1.0 O O72 1 0.871 0.993 0.750 1.0 O O73 1 0.862 0.419 0.025 1.0 O O74 1 0.875 0.203 0.166 1.0 O O75 1 0.899 0.363 0.418 1.0 O O76 1 0.942 0.580 0.808 1.0 O O77 1 0.946 0.665 0.398 1.0 O O78 1 0.955 0.870 0.554 1.0 O O79 1 0.951 0.887 0.103 1.0 [/CIF]

Li2HfO3

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.257 _cell_length_b 5.257 _cell_length_c 3.208 _cell_angle_alpha 88.867 _cell_angle_beta 88.867 _cell_angle_gamma 47.006 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2HfO3 _chemical_formula_sum 'Li2 Hf1 O3' _cell_volume 64.823 _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 0.343 0.343 0.507 1.0 Li Li1 1 0.657 0.657 0.493 1.0 Hf Hf2 1 0.000 0.000 0.000 1.0 O O3 1 0.140 0.140 0.491 1.0 O O4 1 0.500 0.500 0.000 1.0 O O5 1 0.860 0.860 0.509 1.0 [/CIF]

Li2MnV(P2O7)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.158 _cell_length_b 9.611 _cell_length_c 9.615 _cell_angle_alpha 119.314 _cell_angle_beta 100.490 _cell_angle_gamma 100.458 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnV(P2O7)2 _chemical_formula_sum 'Li4 Mn2 V2 P8 O28' _cell_volume 538.162 _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 0.325 0.793 0.568 1.0 Li Li1 1 0.674 0.042 0.819 1.0 Li Li2 1 0.326 0.290 0.072 1.0 Li Li3 1 0.676 0.542 0.319 1.0 Mn Mn4 1 0.270 0.257 0.743 1.0 Mn Mn5 1 0.731 0.988 0.510 1.0 V V6 1 0.272 0.756 0.243 1.0 V V7 1 0.728 0.495 0.006 1.0 P P8 1 0.518 0.709 0.470 1.0 P P9 1 0.522 0.209 0.970 1.0 P P10 1 0.087 0.243 0.545 1.0 P P11 1 0.088 0.738 0.045 1.0 P P12 1 0.911 0.866 0.420 1.0 P P13 1 0.914 0.364 0.920 1.0 P P14 1 0.483 0.576 0.102 1.0 P P15 1 0.477 0.081 0.599 1.0 O O16 1 0.085 0.058 0.875 1.0 O O17 1 0.392 0.370 0.806 1.0 O O18 1 0.505 0.885 0.957 1.0 O O19 1 0.112 0.684 0.518 1.0 O O20 1 0.150 0.137 0.690 1.0 O O21 1 0.481 0.405 0.629 1.0 O O22 1 0.495 0.886 0.454 1.0 O O23 1 0.507 0.386 0.957 1.0 O O24 1 0.604 0.912 0.765 1.0 O O25 1 0.609 0.402 0.271 1.0 O O26 1 0.916 0.493 0.940 1.0 O O27 1 0.911 0.998 0.438 1.0 O O28 1 0.751 0.654 0.501 1.0 O O29 1 0.246 0.059 0.595 1.0 O O30 1 0.251 0.558 0.096 1.0 O O31 1 0.088 0.561 0.376 1.0 O O32 1 0.396 0.868 0.306 1.0 O O33 1 0.492 0.394 0.449 1.0 O O34 1 0.518 0.953 0.584 1.0 O O35 1 0.518 0.452 0.085 1.0 O O36 1 0.856 0.588 0.737 1.0 O O37 1 0.846 0.091 0.235 1.0 O O38 1 0.888 0.665 0.029 1.0 O O39 1 0.886 0.176 0.529 1.0 O O40 1 0.114 0.170 0.025 1.0 O O41 1 0.147 0.640 0.185 1.0 O O42 1 0.483 0.910 0.129 1.0 O O43 1 0.752 0.152 0.001 1.0 [/CIF]

TiCl3

P-31c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.113 _cell_length_b 6.113 _cell_length_c 12.554 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCl3 _chemical_formula_sum 'Ti4 Cl12' _cell_volume 406.204 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.000 0.000 0.750 1.0 Ti Ti1 1 0.667 0.333 0.750 1.0 Ti Ti2 1 0.000 0.000 0.250 1.0 Ti Ti3 1 0.333 0.667 0.250 1.0 Cl Cl4 1 0.667 0.686 0.138 1.0 Cl Cl5 1 0.020 0.333 0.138 1.0 Cl Cl6 1 0.314 0.333 0.362 1.0 Cl Cl7 1 0.333 0.020 0.638 1.0 Cl Cl8 1 0.314 0.980 0.138 1.0 Cl Cl9 1 0.333 0.314 0.862 1.0 Cl Cl10 1 0.686 0.020 0.862 1.0 Cl Cl11 1 0.980 0.667 0.862 1.0 Cl Cl12 1 0.980 0.314 0.638 1.0 Cl Cl13 1 0.667 0.980 0.362 1.0 Cl Cl14 1 0.686 0.667 0.638 1.0 Cl Cl15 1 0.020 0.686 0.362 1.0 [/CIF]

Fe5OF11

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.323 _cell_length_b 5.756 _cell_length_c 9.381 _cell_angle_alpha 107.209 _cell_angle_beta 91.046 _cell_angle_gamma 62.213 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe5OF11 _chemical_formula_sum 'Fe5 O1 F11' _cell_volume 240.437 _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 0.018 0.941 0.333 1.0 Fe Fe1 1 0.491 0.016 0.166 1.0 Fe Fe2 1 0.984 0.993 0.660 1.0 Fe Fe3 1 0.493 0.019 0.842 1.0 Fe Fe4 1 0.739 0.559 0.435 1.0 O O5 1 0.966 0.771 0.466 1.0 F F6 1 0.064 0.222 0.251 1.0 F F7 1 0.007 0.223 0.536 1.0 F F8 1 0.080 0.207 0.837 1.0 F F9 1 0.568 0.223 0.726 1.0 F F10 1 0.515 0.240 0.032 1.0 F F11 1 0.605 0.246 0.361 1.0 F F12 1 0.437 0.777 0.633 1.0 F F13 1 0.476 0.792 0.949 1.0 F F14 1 0.444 0.771 0.299 1.0 F F15 1 0.930 0.766 0.150 1.0 F F16 1 0.914 0.783 0.771 1.0 [/CIF]

Fe4H14O13

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.667 _cell_length_b 6.680 _cell_length_c 6.705 _cell_angle_alpha 108.274 _cell_angle_beta 109.864 _cell_angle_gamma 109.584 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe4H14O13 _chemical_formula_sum 'Fe4 H14 O13' _cell_volume 231.776 _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 Fe Fe0 1 0.505 0.501 0.501 1.0 Fe Fe1 1 0.992 0.495 0.002 1.0 Fe Fe2 1 0.001 0.998 0.501 1.0 Fe Fe3 1 0.501 0.001 0.999 1.0 H H4 1 0.311 0.370 0.052 1.0 H H5 1 0.686 0.640 0.952 1.0 H H6 1 0.454 0.252 0.803 1.0 H H7 1 0.541 0.737 0.180 1.0 H H8 1 0.757 0.442 0.317 1.0 H H9 1 0.132 0.682 0.448 1.0 H H10 1 0.085 0.434 0.667 1.0 H H11 1 0.177 0.066 0.242 1.0 H H12 1 0.063 0.822 0.868 1.0 H H13 1 0.820 0.948 0.763 1.0 H H14 1 0.942 0.189 0.145 1.0 H H15 1 0.660 0.140 0.529 1.0 H H16 1 0.391 0.942 0.325 1.0 H H17 1 0.447 0.841 0.599 1.0 O O18 1 0.315 0.503 0.176 1.0 O O19 1 0.683 0.508 0.827 1.0 O O20 1 0.326 0.133 0.815 1.0 O O21 1 0.671 0.862 0.175 1.0 O O22 1 0.622 0.322 0.318 1.0 O O23 1 0.005 0.688 0.319 1.0 O O24 1 0.990 0.305 0.691 1.0 O O25 1 0.388 0.715 0.652 1.0 O O26 1 0.173 0.189 0.366 1.0 O O27 1 0.192 0.817 0.995 1.0 O O28 1 0.831 0.827 0.644 1.0 O O29 1 0.814 0.181 0.006 1.0 O O30 1 0.503 0.019 0.498 1.0 [/CIF]

Na2Ni2(B4O7)3

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.739 _cell_length_b 11.739 _cell_length_c 17.142 _cell_angle_alpha 56.762 _cell_angle_beta 56.762 _cell_angle_gamma 22.157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Ni2(B4O7)3 _chemical_formula_sum 'Na4 Ni4 B24 O42' _cell_volume 739.032 _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 0.408 0.303 0.993 1.0 Na Na1 1 0.303 0.408 0.493 1.0 Na Na2 1 0.592 0.697 0.007 1.0 Na Na3 1 0.697 0.592 0.507 1.0 Ni Ni4 1 0.540 0.556 0.394 1.0 Ni Ni5 1 0.460 0.444 0.606 1.0 Ni Ni6 1 0.556 0.540 0.894 1.0 Ni Ni7 1 0.444 0.460 0.106 1.0 B B8 1 0.050 0.062 0.007 1.0 B B9 1 0.030 0.942 0.828 1.0 B B10 1 0.620 0.888 0.319 1.0 B B11 1 0.942 0.030 0.328 1.0 B B12 1 0.088 0.580 0.296 1.0 B B13 1 0.420 0.912 0.204 1.0 B B14 1 0.580 0.088 0.796 1.0 B B15 1 0.380 0.112 0.681 1.0 B B16 1 0.811 0.868 0.656 1.0 B B17 1 0.888 0.620 0.819 1.0 B B18 1 0.062 0.050 0.507 1.0 B B19 1 0.262 0.562 0.799 1.0 B B20 1 0.938 0.950 0.493 1.0 B B21 1 0.058 0.970 0.672 1.0 B B22 1 0.738 0.438 0.201 1.0 B B23 1 0.868 0.811 0.156 1.0 B B24 1 0.189 0.132 0.344 1.0 B B25 1 0.132 0.189 0.844 1.0 B B26 1 0.438 0.738 0.701 1.0 B B27 1 0.562 0.262 0.299 1.0 B B28 1 0.112 0.380 0.181 1.0 B B29 1 0.912 0.420 0.704 1.0 B B30 1 0.970 0.058 0.172 1.0 B B31 1 0.950 0.938 0.993 1.0 O O32 1 0.039 0.753 0.575 1.0 O O33 1 0.689 0.215 0.206 1.0 O O34 1 0.835 0.113 0.907 1.0 O O35 1 0.605 0.686 0.164 1.0 O O36 1 0.215 0.689 0.706 1.0 O O37 1 0.690 0.154 0.363 1.0 O O38 1 0.017 0.593 0.120 1.0 O O39 1 0.395 0.314 0.836 1.0 O O40 1 0.314 0.395 0.336 1.0 O O41 1 0.247 0.961 0.925 1.0 O O42 1 0.154 0.690 0.863 1.0 O O43 1 0.703 0.853 0.857 1.0 O O44 1 0.785 0.311 0.294 1.0 O O45 1 0.020 0.394 0.275 1.0 O O46 1 0.866 0.134 0.750 1.0 O O47 1 0.673 0.253 0.496 1.0 O O48 1 0.593 0.017 0.620 1.0 O O49 1 0.165 0.887 0.093 1.0 O O50 1 0.253 0.673 0.996 1.0 O O51 1 0.983 0.407 0.880 1.0 O O52 1 0.407 0.983 0.380 1.0 O O53 1 0.753 0.039 0.075 1.0 O O54 1 0.634 0.100 0.699 1.0 O O55 1 0.100 0.634 0.199 1.0 O O56 1 0.134 0.866 0.250 1.0 O O57 1 0.686 0.605 0.664 1.0 O O58 1 0.327 0.747 0.504 1.0 O O59 1 0.366 0.900 0.301 1.0 O O60 1 0.846 0.310 0.137 1.0 O O61 1 0.747 0.327 0.004 1.0 O O62 1 0.980 0.606 0.725 1.0 O O63 1 0.606 0.980 0.225 1.0 O O64 1 0.113 0.835 0.407 1.0 O O65 1 0.961 0.247 0.425 1.0 O O66 1 0.900 0.366 0.801 1.0 O O67 1 0.311 0.785 0.794 1.0 O O68 1 0.310 0.846 0.637 1.0 O O69 1 0.853 0.703 0.357 1.0 O O70 1 0.394 0.020 0.775 1.0 O O71 1 0.147 0.297 0.643 1.0 O O72 1 0.887 0.165 0.593 1.0 O O73 1 0.297 0.147 0.143 1.0 [/CIF]

Mg14CrB

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.202 _cell_length_b 6.250 _cell_length_c 10.007 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.259 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14CrB _chemical_formula_sum 'Mg14 Cr1 B1' _cell_volume 335.047 _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 0.172 0.336 0.625 1.0 Mg Mg1 1 0.169 0.834 0.625 1.0 Mg Mg2 1 0.675 0.333 0.125 1.0 Mg Mg3 1 0.665 0.335 0.625 1.0 Mg Mg4 1 0.675 0.842 0.125 1.0 Mg Mg5 1 0.665 0.830 0.625 1.0 Mg Mg6 1 0.323 0.155 0.355 1.0 Mg Mg7 1 0.323 0.155 0.895 1.0 Mg Mg8 1 0.323 0.668 0.355 1.0 Mg Mg9 1 0.323 0.668 0.895 1.0 Mg Mg10 1 0.837 0.168 0.374 1.0 Mg Mg11 1 0.837 0.168 0.876 1.0 Mg Mg12 1 0.844 0.672 0.361 1.0 Mg Mg13 1 0.844 0.672 0.889 1.0 Cr Cr14 1 0.160 0.330 0.125 1.0 B B15 1 0.166 0.833 0.125 1.0 [/CIF]

K2Cu(C2O5)2

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.089 _cell_length_b 8.756 _cell_length_c 9.372 _cell_angle_alpha 109.014 _cell_angle_beta 102.755 _cell_angle_gamma 97.549 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Cu(C2O5)2 _chemical_formula_sum 'K4 Cu2 C8 O20' _cell_volume 523.266 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.263 0.636 0.544 1.0 K K1 1 0.737 0.364 0.456 1.0 K K2 1 0.369 0.681 0.140 1.0 K K3 1 0.631 0.319 0.860 1.0 Cu Cu4 1 0.000 0.000 0.000 1.0 Cu Cu5 1 0.500 0.000 0.500 1.0 C C6 1 0.203 0.180 0.465 1.0 C C7 1 0.797 0.820 0.535 1.0 C C8 1 0.058 0.324 0.152 1.0 C C9 1 0.942 0.676 0.848 1.0 C C10 1 0.263 0.281 0.173 1.0 C C11 1 0.737 0.719 0.827 1.0 C C12 1 0.103 0.990 0.361 1.0 C C13 1 0.897 0.010 0.639 1.0 O O14 1 0.417 0.390 0.248 1.0 O O15 1 0.583 0.610 0.752 1.0 O O16 1 0.072 0.044 0.724 1.0 O O17 1 0.928 0.956 0.276 1.0 O O18 1 0.387 0.210 0.537 1.0 O O19 1 0.613 0.790 0.463 1.0 O O20 1 0.217 0.329 0.867 1.0 O O21 1 0.783 0.671 0.133 1.0 O O22 1 0.210 0.885 0.368 1.0 O O23 1 0.790 0.115 0.632 1.0 O O24 1 0.546 0.017 0.324 1.0 O O25 1 0.454 0.983 0.676 1.0 O O26 1 0.102 0.286 0.466 1.0 O O27 1 0.898 0.714 0.534 1.0 O O28 1 0.260 0.124 0.109 1.0 O O29 1 0.740 0.876 0.891 1.0 O O30 1 0.911 0.197 0.064 1.0 O O31 1 0.089 0.803 0.936 1.0 O O32 1 0.036 0.465 0.214 1.0 O O33 1 0.964 0.535 0.786 1.0 [/CIF]

BaSrYbReO6

F-43m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.916 _cell_length_b 5.916 _cell_length_c 5.916 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrYbReO6 _chemical_formula_sum 'Ba1 Sr1 Yb1 Re1 O6' _cell_volume 146.375 _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 0.750 0.750 0.750 1.0 Sr Sr1 1 0.250 0.250 0.250 1.0 Yb Yb2 1 0.500 0.500 0.500 1.0 Re Re3 1 0.000 0.000 0.000 1.0 O O4 1 0.768 0.768 0.232 1.0 O O5 1 0.232 0.768 0.232 1.0 O O6 1 0.768 0.232 0.232 1.0 O O7 1 0.232 0.232 0.768 1.0 O O8 1 0.768 0.232 0.768 1.0 O O9 1 0.232 0.768 0.768 1.0 [/CIF]

LiV2(CO3)4

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.738 _cell_length_b 5.868 _cell_length_c 7.545 _cell_angle_alpha 73.318 _cell_angle_beta 89.581 _cell_angle_gamma 89.158 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV2(CO3)4 _chemical_formula_sum 'Li1 V2 C4 O12' _cell_volume 200.921 _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 C C0 1 0.490 0.019 0.261 1.0 C C1 1 0.510 0.981 0.739 1.0 C C2 1 0.006 0.513 0.762 1.0 C C3 1 0.994 0.487 0.238 1.0 Li Li4 1 0.500 0.500 0.500 1.0 O O5 1 0.878 0.352 0.386 1.0 O O6 1 0.122 0.648 0.614 1.0 O O7 1 0.841 0.609 0.103 1.0 O O8 1 0.159 0.391 0.897 1.0 O O9 1 0.779 0.994 0.727 1.0 O O10 1 0.221 0.006 0.273 1.0 O O11 1 0.730 0.499 0.773 1.0 O O12 1 0.270 0.501 0.226 1.0 O O13 1 0.653 0.881 0.383 1.0 O O14 1 0.347 0.118 0.617 1.0 O O15 1 0.601 0.177 0.118 1.0 O O16 1 0.399 0.823 0.882 1.0 V V17 1 0.500 0.500 0.000 1.0 V V18 1 0.000 1.000 0.500 1.0 [/CIF]

Cr2(MoO4)3

Pbcn

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.203 _cell_length_b 9.274 _cell_length_c 12.694 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2(MoO4)3 _chemical_formula_sum 'Cr8 Mo12 O48' _cell_volume 1083.372 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.250 0.536 0.620 1.0 Cr Cr1 1 0.750 0.036 0.620 1.0 Cr Cr2 1 0.250 0.036 0.880 1.0 Cr Cr3 1 0.250 0.464 0.120 1.0 Cr Cr4 1 0.750 0.536 0.880 1.0 Cr Cr5 1 0.750 0.964 0.120 1.0 Cr Cr6 1 0.250 0.964 0.380 1.0 Cr Cr7 1 0.750 0.464 0.380 1.0 Mo Mo8 1 0.100 0.621 0.354 1.0 Mo Mo9 1 0.024 0.750 0.000 1.0 Mo Mo10 1 0.976 0.250 0.000 1.0 Mo Mo11 1 0.900 0.121 0.354 1.0 Mo Mo12 1 0.900 0.379 0.646 1.0 Mo Mo13 1 0.600 0.879 0.854 1.0 Mo Mo14 1 0.476 0.250 0.500 1.0 Mo Mo15 1 0.400 0.121 0.146 1.0 Mo Mo16 1 0.524 0.750 0.500 1.0 Mo Mo17 1 0.100 0.879 0.646 1.0 Mo Mo18 1 0.400 0.379 0.854 1.0 Mo Mo19 1 0.600 0.621 0.146 1.0 O O20 1 0.824 0.420 0.522 1.0 O O21 1 0.911 0.903 0.642 1.0 O O22 1 0.676 0.920 0.978 1.0 O O23 1 0.089 0.171 0.903 1.0 O O24 1 0.676 0.580 0.022 1.0 O O25 1 0.411 0.671 0.597 1.0 O O26 1 0.089 0.403 0.642 1.0 O O27 1 0.324 0.080 0.022 1.0 O O28 1 0.366 0.304 0.176 1.0 O O29 1 0.134 0.804 0.324 1.0 O O30 1 0.411 0.903 0.858 1.0 O O31 1 0.089 0.329 0.097 1.0 O O32 1 0.132 0.881 0.938 1.0 O O33 1 0.866 0.304 0.324 1.0 O O34 1 0.634 0.696 0.824 1.0 O O35 1 0.911 0.829 0.097 1.0 O O36 1 0.868 0.119 0.062 1.0 O O37 1 0.366 0.196 0.824 1.0 O O38 1 0.589 0.097 0.142 1.0 O O39 1 0.089 0.097 0.358 1.0 O O40 1 0.176 0.580 0.478 1.0 O O41 1 0.822 0.007 0.259 1.0 O O42 1 0.411 0.829 0.403 1.0 O O43 1 0.368 0.119 0.438 1.0 O O44 1 0.324 0.420 0.978 1.0 O O45 1 0.866 0.196 0.676 1.0 O O46 1 0.911 0.597 0.358 1.0 O O47 1 0.134 0.696 0.676 1.0 O O48 1 0.868 0.381 0.938 1.0 O O49 1 0.368 0.381 0.562 1.0 O O50 1 0.411 0.597 0.142 1.0 O O51 1 0.178 0.507 0.259 1.0 O O52 1 0.634 0.804 0.176 1.0 O O53 1 0.178 0.993 0.741 1.0 O O54 1 0.824 0.080 0.478 1.0 O O55 1 0.589 0.403 0.858 1.0 O O56 1 0.176 0.920 0.522 1.0 O O57 1 0.322 0.493 0.759 1.0 O O58 1 0.589 0.329 0.403 1.0 O O59 1 0.822 0.493 0.741 1.0 O O60 1 0.678 0.507 0.241 1.0 O O61 1 0.911 0.671 0.903 1.0 O O62 1 0.632 0.619 0.438 1.0 O O63 1 0.322 0.007 0.241 1.0 O O64 1 0.632 0.881 0.562 1.0 O O65 1 0.132 0.619 0.062 1.0 O O66 1 0.589 0.171 0.597 1.0 O O67 1 0.678 0.993 0.759 1.0 [/CIF]

K3RuF6

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.753 _cell_length_b 8.139 _cell_length_c 6.682 _cell_angle_alpha 127.272 _cell_angle_beta 78.166 _cell_angle_gamma 109.703 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3RuF6 _chemical_formula_sum 'K3 Ru1 F6' _cell_volume 275.126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.500 0.000 0.000 1.0 K K1 1 0.000 0.500 0.500 1.0 K K2 1 0.000 0.000 0.500 1.0 Ru Ru3 1 0.000 0.000 0.000 1.0 F F4 1 0.783 0.069 0.284 1.0 F F5 1 0.217 0.931 0.716 1.0 F F6 1 0.781 0.783 0.721 1.0 F F7 1 0.219 0.217 0.279 1.0 F F8 1 0.062 0.773 0.003 1.0 F F9 1 0.938 0.227 0.997 1.0 [/CIF]

NaCu5Sb2As6(H9O17)2

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.177 _cell_length_b 10.026 _cell_length_c 10.991 _cell_angle_alpha 107.702 _cell_angle_beta 104.305 _cell_angle_gamma 93.910 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCu5Sb2As6(H9O17)2 _chemical_formula_sum 'Na1 Cu5 Sb2 As6 H18 O34' _cell_volume 721.255 _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 0.000 1.0 Cu Cu1 1 0.500 0.500 0.500 1.0 Cu Cu2 1 0.078 0.389 0.181 1.0 Cu Cu3 1 0.922 0.611 0.819 1.0 Cu Cu4 1 0.000 0.500 0.500 1.0 Cu Cu5 1 0.500 0.500 0.000 1.0 Sb Sb6 1 0.000 0.000 0.500 1.0 Sb Sb7 1 0.500 0.000 0.500 1.0 As As8 1 0.207 0.198 0.352 1.0 As As9 1 0.793 0.802 0.648 1.0 As As10 1 0.647 0.354 0.227 1.0 As As11 1 0.353 0.646 0.773 1.0 As As12 1 0.161 0.705 0.351 1.0 As As13 1 0.839 0.295 0.649 1.0 H H14 1 0.345 0.055 0.940 1.0 H H15 1 0.655 0.945 0.060 1.0 H H16 1 0.182 0.029 0.809 1.0 H H17 1 0.818 0.971 0.191 1.0 H H18 1 0.188 0.258 0.973 1.0 H H19 1 0.812 0.742 0.027 1.0 H H20 1 0.316 0.905 0.176 1.0 H H21 1 0.684 0.095 0.824 1.0 H H22 1 0.310 0.798 0.037 1.0 H H23 1 0.690 0.202 0.963 1.0 H H24 1 0.535 0.147 0.254 1.0 H H25 1 0.465 0.853 0.746 1.0 H H26 1 0.055 0.370 0.937 1.0 H H27 1 0.945 0.630 0.063 1.0 H H28 1 0.284 0.291 0.772 1.0 H H29 1 0.716 0.709 0.228 1.0 H H30 1 0.503 0.694 0.239 1.0 H H31 1 0.497 0.306 0.761 1.0 O O32 1 0.277 0.354 0.480 1.0 O O33 1 0.723 0.646 0.520 1.0 O O34 1 0.626 0.190 0.641 1.0 O O35 1 0.374 0.810 0.359 1.0 O O36 1 0.021 0.187 0.646 1.0 O O37 1 0.979 0.813 0.354 1.0 O O38 1 0.095 0.589 0.192 1.0 O O39 1 0.905 0.411 0.808 1.0 O O40 1 0.260 0.883 0.081 1.0 O O41 1 0.740 0.117 0.919 1.0 O O42 1 0.487 0.426 0.310 1.0 O O43 1 0.513 0.574 0.690 1.0 O O44 1 0.009 0.096 0.365 1.0 O O45 1 0.991 0.904 0.635 1.0 O O46 1 0.205 0.636 0.475 1.0 O O47 1 0.795 0.364 0.525 1.0 O O48 1 0.104 0.585 0.695 1.0 O O49 1 0.896 0.415 0.305 1.0 O O50 1 0.283 0.025 0.577 1.0 O O51 1 0.717 0.975 0.423 1.0 O O52 1 0.605 0.168 0.193 1.0 O O53 1 0.395 0.832 0.807 1.0 O O54 1 0.134 0.204 0.195 1.0 O O55 1 0.866 0.796 0.805 1.0 O O56 1 0.157 0.355 0.010 1.0 O O57 1 0.843 0.645 0.990 1.0 O O58 1 0.394 0.091 0.357 1.0 O O59 1 0.606 0.909 0.643 1.0 O O60 1 0.590 0.647 0.189 1.0 O O61 1 0.410 0.353 0.811 1.0 O O62 1 0.613 0.358 0.068 1.0 O O63 1 0.387 0.642 0.932 1.0 O O64 1 0.226 0.088 0.903 1.0 O O65 1 0.774 0.912 0.097 1.0 [/CIF]

Na6Mg6Zr2SiS11O48

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.584 _cell_length_b 8.793 _cell_length_c 22.843 _cell_angle_alpha 90.125 _cell_angle_beta 90.027 _cell_angle_gamma 119.938 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na6Mg6Zr2SiS11O48 _chemical_formula_sum 'Na18 Mg18 Zr6 Si3 S33 O144' _cell_volume 3060.667 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.687 0.364 0.243 1.0 Na Na1 1 0.996 0.635 0.255 1.0 Na Na2 1 0.335 0.965 0.590 1.0 Na Na3 1 0.836 0.967 0.590 1.0 Na Na4 1 0.335 0.700 0.082 1.0 Na Na5 1 0.345 0.665 0.415 1.0 Na Na6 1 0.006 0.997 0.497 1.0 Na Na7 1 0.510 0.013 0.500 1.0 Na Na8 1 0.000 0.999 0.999 1.0 Na Na9 1 0.510 0.014 0.004 1.0 Na Na10 1 0.333 0.324 0.840 1.0 Na Na11 1 0.833 0.324 0.840 1.0 Na Na12 1 0.329 0.321 0.330 1.0 Na Na13 1 0.838 0.340 0.334 1.0 Na Na14 1 0.169 0.671 0.166 1.0 Na Na15 1 0.668 0.674 0.157 1.0 Na Na16 1 0.168 0.668 0.675 1.0 Na Na17 1 0.670 0.669 0.675 1.0 Mg Mg18 1 0.000 0.992 0.352 1.0 Mg Mg19 1 0.499 0.002 0.349 1.0 Mg Mg20 1 0.999 0.997 0.651 1.0 Mg Mg21 1 0.499 0.997 0.652 1.0 Mg Mg22 1 0.501 0.003 0.148 1.0 Mg Mg23 1 0.335 0.335 0.183 1.0 Mg Mg24 1 0.833 0.334 0.181 1.0 Mg Mg25 1 0.335 0.329 0.983 1.0 Mg Mg26 1 0.830 0.331 0.983 1.0 Mg Mg27 1 0.330 0.325 0.482 1.0 Mg Mg28 1 0.837 0.342 0.480 1.0 Mg Mg29 1 0.164 0.671 0.016 1.0 Mg Mg30 1 0.667 0.666 0.017 1.0 Mg Mg31 1 0.161 0.658 0.515 1.0 Mg Mg32 1 0.664 0.661 0.517 1.0 Mg Mg33 1 0.170 0.667 0.318 1.0 Mg Mg34 1 0.171 0.676 0.816 1.0 Mg Mg35 1 0.672 0.677 0.816 1.0 Zr Zr36 1 0.995 0.003 0.853 1.0 Zr Zr37 1 0.495 0.004 0.854 1.0 Zr Zr38 1 0.994 0.994 0.148 1.0 Zr Zr39 1 0.334 0.329 0.689 1.0 Zr Zr40 1 0.835 0.329 0.689 1.0 Zr Zr41 1 0.670 0.674 0.315 1.0 Si Si42 1 0.854 0.700 0.253 1.0 Si Si43 1 0.348 0.983 0.745 1.0 Si Si44 1 0.847 0.983 0.745 1.0 S S45 1 0.150 0.004 0.252 1.0 S S46 1 0.643 0.002 0.250 1.0 S S47 1 0.353 0.705 0.250 1.0 S S48 1 0.001 0.296 0.252 1.0 S S49 1 0.495 0.285 0.250 1.0 S S50 1 0.144 0.294 0.749 1.0 S S51 1 0.644 0.295 0.749 1.0 S S52 1 0.004 0.713 0.749 1.0 S S53 1 0.504 0.713 0.749 1.0 S S54 1 0.482 0.336 0.580 1.0 S S55 1 0.982 0.336 0.581 1.0 S S56 1 0.184 0.037 0.581 1.0 S S57 1 0.685 0.040 0.580 1.0 S S58 1 0.334 0.629 0.579 1.0 S S59 1 0.834 0.628 0.580 1.0 S S60 1 0.480 0.624 0.084 1.0 S S61 1 0.981 0.621 0.083 1.0 S S62 1 0.333 0.040 0.084 1.0 S S63 1 0.830 0.043 0.082 1.0 S S64 1 0.190 0.337 0.082 1.0 S S65 1 0.685 0.334 0.084 1.0 S S66 1 0.310 0.658 0.919 1.0 S S67 1 0.809 0.658 0.918 1.0 S S68 1 0.022 0.384 0.918 1.0 S S69 1 0.522 0.385 0.917 1.0 S S70 1 0.169 0.961 0.918 1.0 S S71 1 0.669 0.959 0.918 1.0 S S72 1 0.314 0.962 0.418 1.0 S S73 1 0.816 0.966 0.421 1.0 S S74 1 0.166 0.371 0.417 1.0 S S75 1 0.666 0.368 0.418 1.0 S S76 1 0.020 0.667 0.416 1.0 S S77 1 0.518 0.667 0.419 1.0 O O78 1 0.110 0.032 0.304 1.0 O O79 1 0.604 0.031 0.303 1.0 O O80 1 0.406 0.787 0.304 1.0 O O81 1 0.917 0.793 0.307 1.0 O O82 1 0.486 0.185 0.304 1.0 O O83 1 0.991 0.189 0.304 1.0 O O84 1 0.107 0.182 0.802 1.0 O O85 1 0.606 0.182 0.802 1.0 O O86 1 0.489 0.794 0.802 1.0 O O87 1 0.990 0.794 0.802 1.0 O O88 1 0.413 0.023 0.803 1.0 O O89 1 0.913 0.024 0.803 1.0 O O90 1 0.393 0.974 0.685 1.0 O O91 1 0.893 0.974 0.685 1.0 O O92 1 0.093 0.208 0.696 1.0 O O93 1 0.593 0.209 0.696 1.0 O O94 1 0.016 0.817 0.696 1.0 O O95 1 0.516 0.817 0.696 1.0 O O96 1 0.395 0.812 0.197 1.0 O O97 1 0.896 0.822 0.193 1.0 O O98 1 0.015 0.215 0.198 1.0 O O99 1 0.515 0.211 0.199 1.0 O O100 1 0.092 0.975 0.198 1.0 O O101 1 0.591 0.974 0.197 1.0 O O102 1 0.439 0.359 0.635 1.0 O O103 1 0.939 0.358 0.635 1.0 O O104 1 0.242 0.123 0.634 1.0 O O105 1 0.742 0.124 0.634 1.0 O O106 1 0.323 0.521 0.632 1.0 O O107 1 0.822 0.523 0.634 1.0 O O108 1 0.439 0.519 0.137 1.0 O O109 1 0.943 0.526 0.138 1.0 O O110 1 0.321 0.121 0.137 1.0 O O111 1 0.822 0.124 0.136 1.0 O O112 1 0.243 0.363 0.135 1.0 O O113 1 0.736 0.356 0.139 1.0 O O114 1 0.230 0.311 0.030 1.0 O O115 1 0.729 0.310 0.033 1.0 O O116 1 0.423 0.543 0.032 1.0 O O117 1 0.926 0.539 0.032 1.0 O O118 1 0.345 0.145 0.031 1.0 O O119 1 0.844 0.149 0.030 1.0 O O120 1 0.227 0.147 0.530 1.0 O O121 1 0.728 0.149 0.529 1.0 O O122 1 0.343 0.543 0.526 1.0 O O123 1 0.842 0.539 0.529 1.0 O O124 1 0.424 0.307 0.530 1.0 O O125 1 0.924 0.305 0.530 1.0 O O126 1 0.274 0.688 0.973 1.0 O O127 1 0.772 0.690 0.971 1.0 O O128 1 0.074 0.462 0.970 1.0 O O129 1 0.574 0.462 0.970 1.0 O O130 1 0.155 0.855 0.971 1.0 O O131 1 0.655 0.853 0.971 1.0 O O132 1 0.275 0.854 0.471 1.0 O O133 1 0.773 0.857 0.473 1.0 O O134 1 0.155 0.454 0.470 1.0 O O135 1 0.653 0.457 0.469 1.0 O O136 1 0.075 0.687 0.468 1.0 O O137 1 0.573 0.691 0.470 1.0 O O138 1 0.060 0.644 0.361 1.0 O O139 1 0.559 0.642 0.365 1.0 O O140 1 0.259 0.876 0.366 1.0 O O141 1 0.759 0.874 0.367 1.0 O O142 1 0.182 0.485 0.365 1.0 O O143 1 0.677 0.475 0.363 1.0 O O144 1 0.063 0.482 0.864 1.0 O O145 1 0.563 0.482 0.864 1.0 O O146 1 0.179 0.878 0.864 1.0 O O147 1 0.679 0.877 0.865 1.0 O O148 1 0.258 0.640 0.867 1.0 O O149 1 0.760 0.639 0.865 1.0 O O150 1 0.013 0.828 0.413 1.0 O O151 1 0.507 0.824 0.412 1.0 O O152 1 0.402 0.973 0.411 1.0 O O153 1 0.902 0.983 0.413 1.0 O O154 1 0.088 0.195 0.410 1.0 O O155 1 0.587 0.194 0.410 1.0 O O156 1 0.014 0.202 0.913 1.0 O O157 1 0.514 0.202 0.913 1.0 O O158 1 0.089 0.981 0.912 1.0 O O159 1 0.589 0.979 0.912 1.0 O O160 1 0.401 0.820 0.913 1.0 O O161 1 0.901 0.820 0.912 1.0 O O162 1 0.490 0.177 0.587 1.0 O O163 1 0.990 0.176 0.587 1.0 O O164 1 0.097 0.019 0.590 1.0 O O165 1 0.598 0.020 0.589 1.0 O O166 1 0.414 0.805 0.585 1.0 O O167 1 0.913 0.805 0.585 1.0 O O168 1 0.486 0.801 0.090 1.0 O O169 1 0.992 0.805 0.088 1.0 O O170 1 0.411 0.015 0.090 1.0 O O171 1 0.913 0.028 0.087 1.0 O O172 1 0.100 0.180 0.089 1.0 O O173 1 0.597 0.175 0.089 1.0 O O174 1 0.343 0.172 0.744 1.0 O O175 1 0.843 0.172 0.744 1.0 O O176 1 0.234 0.317 0.744 1.0 O O177 1 0.734 0.317 0.744 1.0 O O178 1 0.420 0.538 0.744 1.0 O O179 1 0.920 0.538 0.744 1.0 O O180 1 0.344 0.528 0.244 1.0 O O181 1 0.840 0.504 0.244 1.0 O O182 1 0.420 0.310 0.243 1.0 O O183 1 0.922 0.313 0.244 1.0 O O184 1 0.237 0.157 0.242 1.0 O O185 1 0.733 0.154 0.244 1.0 O O186 1 0.322 0.505 0.924 1.0 O O187 1 0.822 0.505 0.924 1.0 O O188 1 0.432 0.356 0.923 1.0 O O189 1 0.932 0.356 0.923 1.0 O O190 1 0.247 0.138 0.923 1.0 O O191 1 0.747 0.137 0.923 1.0 O O192 1 0.325 0.139 0.424 1.0 O O193 1 0.821 0.138 0.423 1.0 O O194 1 0.248 0.359 0.423 1.0 O O195 1 0.745 0.355 0.422 1.0 O O196 1 0.429 0.511 0.423 1.0 O O197 1 0.932 0.508 0.422 1.0 O O198 1 0.181 0.497 0.077 1.0 O O199 1 0.677 0.493 0.078 1.0 O O200 1 0.070 0.644 0.077 1.0 O O201 1 0.569 0.647 0.077 1.0 O O202 1 0.255 0.858 0.078 1.0 O O203 1 0.755 0.864 0.077 1.0 O O204 1 0.180 0.865 0.577 1.0 O O205 1 0.680 0.866 0.576 1.0 O O206 1 0.256 0.653 0.575 1.0 O O207 1 0.755 0.652 0.576 1.0 O O208 1 0.069 0.495 0.576 1.0 O O209 1 0.569 0.495 0.576 1.0 O O210 1 0.153 0.838 0.256 1.0 O O211 1 0.652 0.840 0.257 1.0 O O212 1 0.265 0.688 0.256 1.0 O O213 1 0.754 0.675 0.256 1.0 O O214 1 0.079 0.476 0.256 1.0 O O215 1 0.578 0.465 0.258 1.0 O O216 1 0.151 0.465 0.757 1.0 O O217 1 0.651 0.465 0.757 1.0 O O218 1 0.077 0.681 0.757 1.0 O O219 1 0.576 0.681 0.757 1.0 O O220 1 0.252 0.820 0.754 1.0 O O221 1 0.752 0.821 0.754 1.0 [/CIF]

YbAg2Pb

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.974 _cell_length_b 4.974 _cell_length_c 4.974 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbAg2Pb _chemical_formula_sum 'Yb1 Ag2 Pb1' _cell_volume 87.002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.000 1.0 Ag Ag1 1 0.750 0.750 0.750 1.0 Ag Ag2 1 0.250 0.250 0.250 1.0 Pb Pb3 1 0.500 0.500 0.500 1.0 [/CIF]

Mn3SnH

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.004 _cell_length_b 4.004 _cell_length_c 4.004 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3SnH _chemical_formula_sum 'Mn3 Sn1 H1' _cell_volume 64.187 _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 Mn Mn0 1 0.500 0.000 0.000 1.0 Mn Mn1 1 0.000 0.500 0.000 1.0 Mn Mn2 1 0.000 0.000 0.500 1.0 Sn Sn3 1 0.500 0.500 0.500 1.0 H H4 1 0.000 0.000 0.000 1.0 [/CIF]

Cs4Na2MgV2O8

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.344 _cell_length_b 6.782 _cell_length_c 8.264 _cell_angle_alpha 86.686 _cell_angle_beta 90.830 _cell_angle_gamma 92.557 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Na2MgV2O8 _chemical_formula_sum 'Cs4 Na2 Mg1 V2 O8' _cell_volume 354.644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.774 0.297 0.515 1.0 Cs Cs1 1 0.226 0.703 0.485 1.0 Cs Cs2 1 0.696 0.866 0.206 1.0 Cs Cs3 1 0.304 0.134 0.794 1.0 Na Na4 1 0.099 0.732 0.984 1.0 Na Na5 1 0.901 0.268 0.016 1.0 Mg Mg6 1 0.500 0.500 0.000 1.0 V V7 1 0.297 0.231 0.239 1.0 V V8 1 0.703 0.769 0.761 1.0 O O9 1 0.155 0.019 0.167 1.0 O O10 1 0.783 0.547 0.891 1.0 O O11 1 0.845 0.981 0.833 1.0 O O12 1 0.217 0.453 0.109 1.0 O O13 1 0.424 0.730 0.845 1.0 O O14 1 0.704 0.735 0.550 1.0 O O15 1 0.576 0.270 0.155 1.0 O O16 1 0.296 0.265 0.450 1.0 [/CIF]

Cs2AgSbI6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.583 _cell_length_b 8.583 _cell_length_c 8.583 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2AgSbI6 _chemical_formula_sum 'Cs2 Ag1 Sb1 I6' _cell_volume 447.110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Ag Ag2 1 0.500 0.500 0.500 1.0 Sb Sb3 1 0.000 0.000 0.000 1.0 I I4 1 0.749 0.251 0.251 1.0 I I5 1 0.251 0.251 0.749 1.0 I I6 1 0.251 0.749 0.749 1.0 I I7 1 0.251 0.749 0.251 1.0 I I8 1 0.749 0.251 0.749 1.0 I I9 1 0.749 0.749 0.251 1.0 [/CIF]

LuO3

Im-3

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.455 _cell_length_b 6.455 _cell_length_c 6.455 _cell_angle_alpha 109.471 _cell_angle_beta 109.471 _cell_angle_gamma 109.471 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuO3 _chemical_formula_sum 'Lu4 O12' _cell_volume 207.023 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.500 0.500 0.500 1.0 Lu Lu1 1 0.500 0.000 0.000 1.0 Lu Lu2 1 0.000 0.500 0.000 1.0 Lu Lu3 1 0.000 0.000 0.500 1.0 O O4 1 0.901 0.683 0.584 1.0 O O5 1 0.099 0.317 0.416 1.0 O O6 1 0.099 0.683 0.782 1.0 O O7 1 0.901 0.317 0.218 1.0 O O8 1 0.683 0.584 0.901 1.0 O O9 1 0.317 0.416 0.099 1.0 O O10 1 0.683 0.782 0.099 1.0 O O11 1 0.317 0.218 0.901 1.0 O O12 1 0.584 0.901 0.683 1.0 O O13 1 0.416 0.099 0.317 1.0 O O14 1 0.782 0.099 0.683 1.0 O O15 1 0.218 0.901 0.317 1.0 [/CIF]

LaNb2CuBrO7

Pbam

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.902 _cell_length_b 7.932 _cell_length_c 11.785 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNb2CuBrO7 _chemical_formula_sum 'La4 Nb8 Cu4 Br4 O28' _cell_volume 738.704 _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 La La0 1 0.000 0.237 0.000 1.0 La La1 1 1.000 0.763 0.000 1.0 La La2 1 0.500 0.263 0.000 1.0 La La3 1 0.500 0.737 0.000 1.0 Nb Nb4 1 0.752 0.500 0.189 1.0 Nb Nb5 1 0.248 0.500 0.189 1.0 Nb Nb6 1 0.252 1.000 0.811 1.0 Nb Nb7 1 0.748 0.000 0.811 1.0 Nb Nb8 1 0.248 0.500 0.811 1.0 Nb Nb9 1 0.752 0.500 0.811 1.0 Nb Nb10 1 0.748 0.000 0.189 1.0 Nb Nb11 1 0.252 1.000 0.189 1.0 Cu Cu12 1 0.772 0.495 0.500 1.0 Cu Cu13 1 0.228 0.505 0.500 1.0 Cu Cu14 1 0.272 0.005 0.500 1.0 Cu Cu15 1 0.728 0.995 0.500 1.0 Br Br16 1 0.944 0.229 0.500 1.0 Br Br17 1 0.056 0.771 0.500 1.0 Br Br18 1 0.444 0.271 0.500 1.0 Br Br19 1 0.556 0.729 0.500 1.0 O O20 1 0.000 0.500 0.134 1.0 O O21 1 0.500 0.000 0.866 1.0 O O22 1 0.000 0.500 0.866 1.0 O O23 1 0.500 0.000 0.134 1.0 O O24 1 0.500 0.500 0.182 1.0 O O25 1 0.000 0.000 0.818 1.0 O O26 1 0.500 0.500 0.818 1.0 O O27 1 0.000 0.000 0.182 1.0 O O28 1 0.750 0.250 0.151 1.0 O O29 1 0.250 0.750 0.151 1.0 O O30 1 0.250 0.250 0.849 1.0 O O31 1 0.750 0.750 0.849 1.0 O O32 1 0.250 0.750 0.849 1.0 O O33 1 0.750 0.250 0.849 1.0 O O34 1 0.750 0.750 0.151 1.0 O O35 1 0.250 0.250 0.151 1.0 O O36 1 0.699 0.500 0.000 1.0 O O37 1 0.301 0.500 0.000 1.0 O O38 1 0.199 0.000 0.000 1.0 O O39 1 0.801 1.000 0.000 1.0 O O40 1 0.779 0.500 0.341 1.0 O O41 1 0.221 0.500 0.341 1.0 O O42 1 0.279 0.000 0.659 1.0 O O43 1 0.721 1.000 0.659 1.0 O O44 1 0.221 0.500 0.659 1.0 O O45 1 0.779 0.500 0.659 1.0 O O46 1 0.721 1.000 0.341 1.0 O O47 1 0.279 0.000 0.341 1.0 [/CIF]

CsEr3Se5

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.100 _cell_length_b 12.336 _cell_length_c 21.994 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsEr3Se5 _chemical_formula_sum 'Cs4 Er12 Se20' _cell_volume 1112.404 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.250 0.854 0.092 1.0 Cs Cs1 1 0.750 0.146 0.908 1.0 Cs Cs2 1 0.750 0.354 0.408 1.0 Cs Cs3 1 0.250 0.646 0.592 1.0 Er Er4 1 0.750 0.797 0.825 1.0 Er Er5 1 0.250 0.203 0.175 1.0 Er Er6 1 0.250 0.297 0.675 1.0 Er Er7 1 0.750 0.703 0.325 1.0 Er Er8 1 0.250 0.957 0.698 1.0 Er Er9 1 0.750 0.043 0.302 1.0 Er Er10 1 0.750 0.457 0.802 1.0 Er Er11 1 0.250 0.543 0.198 1.0 Er Er12 1 0.750 0.392 0.054 1.0 Er Er13 1 0.250 0.608 0.946 1.0 Er Er14 1 0.250 0.892 0.446 1.0 Er Er15 1 0.750 0.108 0.554 1.0 Se Se16 1 0.250 0.949 0.569 1.0 Se Se17 1 0.750 0.051 0.431 1.0 Se Se18 1 0.750 0.449 0.931 1.0 Se Se19 1 0.250 0.551 0.069 1.0 Se Se20 1 0.750 0.764 0.952 1.0 Se Se21 1 0.250 0.236 0.048 1.0 Se Se22 1 0.250 0.264 0.548 1.0 Se Se23 1 0.750 0.736 0.452 1.0 Se Se24 1 0.250 0.950 0.825 1.0 Se Se25 1 0.750 0.050 0.175 1.0 Se Se26 1 0.750 0.450 0.675 1.0 Se Se27 1 0.250 0.550 0.325 1.0 Se Se28 1 0.750 0.126 0.685 1.0 Se Se29 1 0.250 0.874 0.315 1.0 Se Se30 1 0.250 0.626 0.815 1.0 Se Se31 1 0.750 0.374 0.185 1.0 Se Se32 1 0.750 0.694 0.198 1.0 Se Se33 1 0.250 0.306 0.802 1.0 Se Se34 1 0.250 0.194 0.302 1.0 Se Se35 1 0.750 0.806 0.698 1.0 [/CIF]

Lu6Ni2Sn

Immm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.228 _cell_length_b 8.228 _cell_length_c 8.228 _cell_angle_alpha 112.629 _cell_angle_beta 110.234 _cell_angle_gamma 105.628 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu6Ni2Sn _chemical_formula_sum 'Lu12 Ni4 Sn2' _cell_volume 427.195 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.674 0.866 0.192 1.0 Lu Lu1 1 0.326 0.518 0.192 1.0 Lu Lu2 1 0.817 0.792 0.609 1.0 Lu Lu3 1 0.183 0.792 0.975 1.0 Lu Lu4 1 0.817 0.208 0.025 1.0 Lu Lu5 1 0.183 0.208 0.391 1.0 Lu Lu6 1 0.674 0.482 0.808 1.0 Lu Lu7 1 0.326 0.134 0.808 1.0 Lu Lu8 1 0.559 0.266 0.293 1.0 Lu Lu9 1 0.441 0.734 0.707 1.0 Lu Lu10 1 0.028 0.734 0.293 1.0 Lu Lu11 1 0.972 0.266 0.707 1.0 Ni Ni12 1 0.349 0.500 0.849 1.0 Ni Ni13 1 0.651 0.500 0.151 1.0 Ni Ni14 1 0.875 0.875 0.000 1.0 Ni Ni15 1 0.125 0.125 0.000 1.0 Sn Sn16 1 0.000 0.500 0.500 1.0 Sn Sn17 1 0.500 0.000 0.500 1.0 [/CIF]

Li9Mn2Co5O16

P2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.921 _cell_length_b 8.373 _cell_length_c 11.780 _cell_angle_alpha 89.707 _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 288.115 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.249 0.119 1.0 Li Li1 1 0.500 0.750 0.375 1.0 Li Li2 1 0.500 0.251 0.631 1.0 Li Li3 1 0.000 0.483 0.999 1.0 Li Li4 1 0.000 0.002 0.252 1.0 Li Li5 1 0.000 0.498 0.498 1.0 Li Li6 1 0.500 0.750 0.875 1.0 Li Li7 1 0.000 0.017 0.751 1.0 Li Li8 1 0.500 0.250 0.875 1.0 Mn Mn9 1 0.000 0.011 0.997 1.0 Mn Mn10 1 0.000 0.489 0.753 1.0 Co Co11 1 0.000 0.500 0.249 1.0 Co Co12 1 0.000 0.000 0.501 1.0 Co Co13 1 0.500 0.750 0.124 1.0 Co Co14 1 0.500 0.250 0.375 1.0 Co Co15 1 0.500 0.750 0.626 1.0 O O16 1 0.500 0.997 0.112 1.0 O O17 1 0.500 0.497 0.366 1.0 O O18 1 0.500 0.995 0.619 1.0 O O19 1 0.000 0.229 0.002 1.0 O O20 1 0.000 0.748 0.241 1.0 O O21 1 0.000 0.246 0.491 1.0 O O22 1 0.500 0.502 0.862 1.0 O O23 1 0.000 0.735 0.742 1.0 O O24 1 0.500 0.505 0.131 1.0 O O25 1 0.500 0.003 0.384 1.0 O O26 1 0.500 0.503 0.638 1.0 O O27 1 0.000 0.765 0.008 1.0 O O28 1 0.000 0.254 0.259 1.0 O O29 1 0.000 0.752 0.509 1.0 O O30 1 0.500 0.998 0.888 1.0 O O31 1 0.000 0.271 0.748 1.0 [/CIF]

ZnSiO3

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.542 _cell_length_b 3.542 _cell_length_c 3.542 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSiO3 _chemical_formula_sum 'Zn1 Si1 O3' _cell_volume 44.446 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.000 0.000 0.000 1.0 Si Si1 1 0.500 0.500 0.500 1.0 O O2 1 0.500 0.500 0.000 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.000 0.500 0.500 1.0 [/CIF]

YSnF7

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.555 _cell_length_b 8.870 _cell_length_c 11.963 _cell_angle_alpha 62.331 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSnF7 _chemical_formula_sum 'Y4 Sn4 F28' _cell_volume 522.088 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.758 0.814 0.765 1.0 Y Y1 1 0.258 0.186 0.735 1.0 Y Y2 1 0.242 0.186 0.235 1.0 Y Y3 1 0.742 0.814 0.265 1.0 Sn Sn4 1 0.756 0.272 0.957 1.0 Sn Sn5 1 0.256 0.728 0.543 1.0 Sn Sn6 1 0.244 0.728 0.043 1.0 Sn Sn7 1 0.744 0.272 0.457 1.0 F F8 1 0.451 0.710 0.916 1.0 F F9 1 0.951 0.290 0.584 1.0 F F10 1 0.549 0.290 0.084 1.0 F F11 1 0.049 0.710 0.416 1.0 F F12 1 0.444 0.280 0.544 1.0 F F13 1 0.944 0.720 0.956 1.0 F F14 1 0.556 0.720 0.456 1.0 F F15 1 0.056 0.280 0.044 1.0 F F16 1 0.772 0.522 0.859 1.0 F F17 1 0.272 0.478 0.641 1.0 F F18 1 0.228 0.478 0.141 1.0 F F19 1 0.728 0.522 0.359 1.0 F F20 1 0.760 0.022 0.054 1.0 F F21 1 0.260 0.978 0.446 1.0 F F22 1 0.240 0.978 0.946 1.0 F F23 1 0.740 0.022 0.554 1.0 F F24 1 0.972 0.728 0.642 1.0 F F25 1 0.472 0.272 0.858 1.0 F F26 1 0.028 0.272 0.358 1.0 F F27 1 0.528 0.728 0.142 1.0 F F28 1 0.047 0.745 0.175 1.0 F F29 1 0.547 0.255 0.325 1.0 F F30 1 0.953 0.255 0.825 1.0 F F31 1 0.453 0.745 0.675 1.0 F F32 1 0.411 0.966 0.233 1.0 F F33 1 0.911 0.034 0.267 1.0 F F34 1 0.589 0.034 0.767 1.0 F F35 1 0.089 0.966 0.733 1.0 [/CIF]

Sn4Te3Se

R3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.188 _cell_length_b 4.188 _cell_length_c 23.690 _cell_angle_alpha 84.929 _cell_angle_beta 95.071 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn4Te3Se _chemical_formula_sum 'Sn4 Te3 Se1' _cell_volume 357.987 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.055 0.945 0.165 1.0 Sn Sn1 1 0.811 0.189 0.432 1.0 Sn Sn2 1 0.566 0.434 0.699 1.0 Sn Sn3 1 0.313 0.687 0.939 1.0 Te Te4 1 0.746 0.254 0.238 1.0 Te Te5 1 0.501 0.499 0.504 1.0 Te Te6 1 0.257 0.743 0.772 1.0 Se Se7 1 0.000 1.000 0.000 1.0 [/CIF]

Yb3Ce

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.062 _cell_length_b 6.062 _cell_length_c 6.062 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb3Ce _chemical_formula_sum 'Yb3 Ce1' _cell_volume 157.497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.250 0.250 0.250 1.0 Yb Yb1 1 0.750 0.750 0.750 1.0 Yb Yb2 1 0.500 0.500 0.500 1.0 Ce Ce3 1 0.000 0.000 0.000 1.0 [/CIF]

MgScMo3O8

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.141 _cell_length_b 6.199 _cell_length_c 5.174 _cell_angle_alpha 90.099 _cell_angle_beta 89.153 _cell_angle_gamma 119.210 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScMo3O8 _chemical_formula_sum 'Mg1 Sc1 Mo3 O8' _cell_volume 171.881 _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 0.334 0.667 0.252 1.0 Sc Sc1 1 0.330 0.665 0.752 1.0 Mo Mo2 1 0.833 0.667 0.253 1.0 Mo Mo3 1 0.834 0.167 0.254 1.0 Mo Mo4 1 0.334 0.167 0.253 1.0 O O5 1 0.499 0.981 0.472 1.0 O O6 1 0.684 0.344 0.059 1.0 O O7 1 0.655 0.820 0.032 1.0 O O8 1 0.178 0.821 0.028 1.0 O O9 1 0.014 0.515 0.474 1.0 O O10 1 0.983 0.989 0.449 1.0 O O11 1 0.168 0.353 0.033 1.0 O O12 1 0.489 0.512 0.477 1.0 [/CIF]

K2MnAuF6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.184 _cell_length_b 6.184 _cell_length_c 6.184 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2MnAuF6 _chemical_formula_sum 'K2 Mn1 Au1 F6' _cell_volume 167.205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.250 0.250 0.250 1.0 K K1 1 0.750 0.750 0.750 1.0 Mn Mn2 1 0.000 0.000 0.000 1.0 Au Au3 1 0.500 0.500 0.500 1.0 F F4 1 0.225 0.775 0.225 1.0 F F5 1 0.775 0.775 0.225 1.0 F F6 1 0.775 0.225 0.775 1.0 F F7 1 0.775 0.225 0.225 1.0 F F8 1 0.225 0.775 0.775 1.0 F F9 1 0.225 0.225 0.775 1.0 [/CIF]

Li2MnO2F

C2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.207 _cell_length_b 5.207 _cell_length_c 9.785 _cell_angle_alpha 85.323 _cell_angle_beta 85.323 _cell_angle_gamma 120.347 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnO2F _chemical_formula_sum 'Li8 Mn4 O8 F4' _cell_volume 225.834 _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 0.836 0.660 0.745 1.0 Li Li1 1 0.001 0.494 0.250 1.0 Li Li2 1 0.909 0.091 0.500 1.0 Li Li3 1 0.340 0.164 0.255 1.0 Li Li4 1 0.506 0.999 0.750 1.0 Li Li5 1 0.671 0.857 0.255 1.0 Li Li6 1 0.251 0.749 0.500 1.0 Li Li7 1 0.143 0.329 0.745 1.0 Mn Mn8 1 0.749 0.251 0.000 1.0 Mn Mn9 1 0.605 0.395 0.500 1.0 Mn Mn10 1 0.413 0.587 0.000 1.0 Mn Mn11 1 0.077 0.923 0.000 1.0 O O12 1 0.716 0.585 0.110 1.0 O O13 1 0.855 0.369 0.619 1.0 O O14 1 0.760 0.919 0.880 1.0 O O15 1 0.415 0.284 0.890 1.0 O O16 1 0.631 0.145 0.381 1.0 O O17 1 0.369 0.851 0.118 1.0 O O18 1 0.149 0.631 0.882 1.0 O O19 1 0.081 0.240 0.120 1.0 F F20 1 0.972 0.811 0.372 1.0 F F21 1 0.539 0.677 0.616 1.0 F F22 1 0.189 0.028 0.628 1.0 F F23 1 0.323 0.461 0.384 1.0 [/CIF]

Na5P3(H3O4)4

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.453 _cell_length_b 9.894 _cell_length_c 7.612 _cell_angle_alpha 92.137 _cell_angle_beta 94.761 _cell_angle_gamma 90.730 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5P3(H3O4)4 _chemical_formula_sum 'Na10 P6 H24 O32' _cell_volume 783.889 _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 0.934 0.091 0.882 1.0 Na Na1 1 0.066 0.909 0.118 1.0 Na Na2 1 0.589 0.049 0.868 1.0 Na Na3 1 0.411 0.951 0.132 1.0 Na Na4 1 0.937 0.417 0.137 1.0 Na Na5 1 0.063 0.583 0.863 1.0 Na Na6 1 0.758 0.770 0.661 1.0 Na Na7 1 0.242 0.230 0.339 1.0 Na Na8 1 0.550 0.422 0.146 1.0 Na Na9 1 0.450 0.578 0.854 1.0 P P10 1 0.745 0.260 0.391 1.0 P P11 1 0.255 0.740 0.609 1.0 P P12 1 0.734 0.048 0.147 1.0 P P13 1 0.266 0.952 0.853 1.0 P P14 1 0.763 0.718 0.995 1.0 P P15 1 0.237 0.282 0.005 1.0 H H16 1 0.719 0.388 0.893 1.0 H H17 1 0.281 0.612 0.107 1.0 H H18 1 0.765 0.325 0.754 1.0 H H19 1 0.235 0.675 0.246 1.0 H H20 1 0.910 0.107 0.588 1.0 H H21 1 0.090 0.893 0.412 1.0 H H22 1 0.991 0.943 0.620 1.0 H H23 1 0.009 0.057 0.380 1.0 H H24 1 0.605 0.087 0.585 1.0 H H25 1 0.395 0.913 0.415 1.0 H H26 1 0.511 0.925 0.612 1.0 H H27 1 0.489 0.075 0.388 1.0 H H28 1 0.583 0.440 0.604 1.0 H H29 1 0.417 0.560 0.396 1.0 H H30 1 0.513 0.620 0.600 1.0 H H31 1 0.487 0.380 0.400 1.0 H H32 1 0.758 0.829 0.382 1.0 H H33 1 0.242 0.171 0.618 1.0 H H34 1 0.748 0.622 0.381 1.0 H H35 1 0.252 0.378 0.619 1.0 H H36 1 0.089 0.560 0.403 1.0 H H37 1 0.911 0.440 0.597 1.0 H H38 1 0.997 0.391 0.378 1.0 H H39 1 0.003 0.609 0.622 1.0 O O40 1 0.731 0.066 0.303 1.0 O O41 1 0.269 0.934 0.697 1.0 O O42 1 0.712 0.837 0.128 1.0 O O43 1 0.288 0.163 0.872 1.0 O O44 1 0.610 0.129 0.093 1.0 O O45 1 0.390 0.871 0.907 1.0 O O46 1 0.872 0.107 0.103 1.0 O O47 1 0.128 0.893 0.897 1.0 O O48 1 0.619 0.255 0.476 1.0 O O49 1 0.381 0.745 0.524 1.0 O O50 1 0.879 0.252 0.467 1.0 O O51 1 0.121 0.748 0.533 1.0 O O52 1 0.747 0.402 0.297 1.0 O O53 1 0.253 0.598 0.703 1.0 O O54 1 0.659 0.563 0.983 1.0 O O55 1 0.341 0.437 0.017 1.0 O O56 1 0.906 0.666 0.029 1.0 O O57 1 0.094 0.334 0.971 1.0 O O58 1 0.756 0.840 0.886 1.0 O O59 1 0.244 0.160 0.114 1.0 O O60 1 0.747 0.282 0.837 1.0 O O61 1 0.253 0.718 0.163 1.0 O O62 1 0.927 0.028 0.657 1.0 O O63 1 0.073 0.972 0.343 1.0 O O64 1 0.590 0.995 0.646 1.0 O O65 1 0.410 0.005 0.354 1.0 O O66 1 0.571 0.553 0.656 1.0 O O67 1 0.429 0.447 0.344 1.0 O O68 1 0.755 0.734 0.438 1.0 O O69 1 0.245 0.266 0.562 1.0 O O70 1 0.071 0.459 0.338 1.0 O O71 1 0.929 0.541 0.662 1.0 [/CIF]

Rb2AgMoCl6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.363 _cell_length_b 7.363 _cell_length_c 7.363 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2AgMoCl6 _chemical_formula_sum 'Rb2 Ag1 Mo1 Cl6' _cell_volume 282.260 _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 0.750 0.750 0.750 1.0 Rb Rb1 1 0.250 0.250 0.250 1.0 Ag Ag2 1 0.500 0.500 0.500 1.0 Mo Mo3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.763 0.237 0.237 1.0 Cl Cl5 1 0.237 0.237 0.763 1.0 Cl Cl6 1 0.237 0.763 0.763 1.0 Cl Cl7 1 0.237 0.763 0.237 1.0 Cl Cl8 1 0.763 0.237 0.763 1.0 Cl Cl9 1 0.763 0.763 0.237 1.0 [/CIF]

LuAlO3

R-3c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.182 _cell_length_b 5.182 _cell_length_c 5.182 _cell_angle_alpha 60.938 _cell_angle_beta 60.938 _cell_angle_gamma 60.938 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuAlO3 _chemical_formula_sum 'Lu2 Al2 O6' _cell_volume 100.497 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.750 0.750 0.750 1.0 Lu Lu1 1 0.250 0.250 0.250 1.0 Al Al2 1 0.000 0.000 0.000 1.0 Al Al3 1 0.500 0.500 0.500 1.0 O O4 1 0.750 0.337 0.163 1.0 O O5 1 0.663 0.837 0.250 1.0 O O6 1 0.837 0.250 0.663 1.0 O O7 1 0.163 0.750 0.337 1.0 O O8 1 0.337 0.163 0.750 1.0 O O9 1 0.250 0.663 0.837 1.0 [/CIF]

LiSmSe2

I4_1/amd

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.181 _cell_length_b 10.859 _cell_length_c 7.140 _cell_angle_alpha 29.144 _cell_angle_beta 55.030 _cell_angle_gamma 41.100 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSmSe2 _chemical_formula_sum 'Li2 Sm2 Se4' _cell_volume 195.779 _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 0.500 0.000 0.000 1.0 Li Li1 1 0.250 0.500 1.000 1.0 Sm Sm2 1 0.000 1.000 0.000 1.0 Sm Sm3 1 0.750 0.500 1.000 1.0 Se Se4 1 0.249 1.000 0.503 1.0 Se Se5 1 0.751 0.000 0.497 1.0 Se Se6 1 0.501 0.500 0.497 1.0 Se Se7 1 0.998 0.500 0.503 1.0 [/CIF]