Datasets:

kjappelbaum

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chemnlp-mp-cifs

like 0

RbYbF3

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.358 _cell_length_b 4.358 _cell_length_c 4.358 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbYbF3 _chemical_formula_sum 'Rb1 Yb1 F3' _cell_volume 82.755 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.000 0.000 0.000 1.0 Yb Yb1 1 0.500 0.500 0.500 1.0 F F2 1 0.000 0.500 0.500 1.0 F F3 1 0.500 0.000 0.500 1.0 F F4 1 0.500 0.500 0.000 1.0 [/CIF]

Sr4La2Mg(RuO6)2

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.891 _cell_length_b 3.891 _cell_length_c 41.356 _cell_angle_alpha 106.380 _cell_angle_beta 106.380 _cell_angle_gamma 89.972 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4La2Mg(RuO6)2 _chemical_formula_sum 'Sr8 La4 Mg2 Ru4 O24' _cell_volume 574.208 _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 0.353 0.353 0.951 1.0 Sr Sr1 1 0.356 0.356 0.452 1.0 Sr Sr2 1 0.647 0.647 0.549 1.0 Sr Sr3 1 0.355 0.355 0.285 1.0 Sr Sr4 1 0.647 0.647 0.383 1.0 Sr Sr5 1 0.353 0.353 0.117 1.0 Sr Sr6 1 0.645 0.645 0.215 1.0 Sr Sr7 1 0.644 0.644 0.048 1.0 La La8 1 0.360 0.360 0.787 1.0 La La9 1 0.643 0.643 0.878 1.0 La La10 1 0.357 0.357 0.622 1.0 La La11 1 0.640 0.640 0.713 1.0 Mg Mg12 1 0.999 0.999 0.833 1.0 Mg Mg13 1 0.001 0.001 0.667 1.0 Ru Ru14 1 0.001 0.001 0.334 1.0 Ru Ru15 1 0.999 0.999 0.166 1.0 Ru Ru16 1 0.997 0.997 0.999 1.0 Ru Ru17 1 0.003 0.003 0.501 1.0 O O18 1 0.998 0.497 0.833 1.0 O O19 1 0.151 0.151 0.889 1.0 O O20 1 0.002 0.503 0.667 1.0 O O21 1 0.177 0.177 0.726 1.0 O O22 1 0.497 0.998 0.833 1.0 O O23 1 0.001 0.501 0.501 1.0 O O24 1 0.169 0.169 0.556 1.0 O O25 1 0.831 0.831 0.944 1.0 O O26 1 0.503 0.002 0.667 1.0 O O27 1 0.001 0.501 0.334 1.0 O O28 1 0.163 0.163 0.388 1.0 O O29 1 0.823 0.823 0.774 1.0 O O30 1 0.501 0.001 0.501 1.0 O O31 1 0.999 0.499 0.166 1.0 O O32 1 0.162 0.162 0.220 1.0 O O33 1 0.849 0.849 0.611 1.0 O O34 1 0.501 0.001 0.334 1.0 O O35 1 0.999 0.499 0.999 1.0 O O36 1 0.160 0.160 0.053 1.0 O O37 1 0.840 0.840 0.447 1.0 O O38 1 0.499 0.999 0.166 1.0 O O39 1 0.838 0.838 0.280 1.0 O O40 1 0.499 0.999 0.999 1.0 O O41 1 0.837 0.837 0.112 1.0 [/CIF]

Cd3As2

Pn-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.480 _cell_length_b 6.480 _cell_length_c 6.480 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd3As2 _chemical_formula_sum 'Cd6 As4' _cell_volume 272.076 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.500 0.000 0.500 1.0 Cd Cd1 1 0.500 0.500 0.000 1.0 Cd Cd2 1 0.000 0.500 0.000 1.0 Cd Cd3 1 0.000 0.000 0.500 1.0 Cd Cd4 1 0.500 0.000 0.000 1.0 Cd Cd5 1 0.000 0.500 0.500 1.0 As As6 1 0.250 0.750 0.750 1.0 As As7 1 0.750 0.750 0.250 1.0 As As8 1 0.750 0.250 0.750 1.0 As As9 1 0.250 0.250 0.250 1.0 [/CIF]

Th2(Al3Ni2)5

Immm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.888 _cell_length_b 10.888 _cell_length_c 10.888 _cell_angle_alpha 159.176 _cell_angle_beta 118.463 _cell_angle_gamma 65.715 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2(Al3Ni2)5 _chemical_formula_sum 'Th2 Al15 Ni10' _cell_volume 401.017 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Th Th0 1 0.272 0.272 0.000 1.0 Th Th1 1 0.728 0.728 0.000 1.0 Al Al2 1 0.601 0.295 0.305 1.0 Al Al3 1 0.399 0.705 0.695 1.0 Al Al4 1 0.010 0.705 0.305 1.0 Al Al5 1 0.990 0.295 0.695 1.0 Al Al6 1 0.500 0.500 0.000 1.0 Al Al7 1 0.770 0.896 0.874 1.0 Al Al8 1 0.230 0.104 0.126 1.0 Al Al9 1 0.978 0.104 0.874 1.0 Al Al10 1 0.022 0.896 0.126 1.0 Al Al11 1 0.880 0.500 0.380 1.0 Al Al12 1 0.120 0.500 0.620 1.0 Al Al13 1 0.586 0.414 0.172 1.0 Al Al14 1 0.414 0.586 0.828 1.0 Al Al15 1 0.758 0.586 0.172 1.0 Al Al16 1 0.242 0.414 0.828 1.0 Ni Ni17 1 0.517 0.836 0.681 1.0 Ni Ni18 1 0.483 0.164 0.319 1.0 Ni Ni19 1 0.846 0.164 0.681 1.0 Ni Ni20 1 0.154 0.836 0.319 1.0 Ni Ni21 1 0.879 0.379 0.500 1.0 Ni Ni22 1 0.121 0.621 0.500 1.0 Ni Ni23 1 0.420 0.920 0.500 1.0 Ni Ni24 1 0.580 0.080 0.500 1.0 Ni Ni25 1 0.721 0.000 0.721 1.0 Ni Ni26 1 0.279 0.000 0.279 1.0 [/CIF]

ThAsSe

P4/nmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.140 _cell_length_b 4.140 _cell_length_c 8.544 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThAsSe _chemical_formula_sum 'Th2 As2 Se2' _cell_volume 146.449 _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 0.750 0.750 0.737 1.0 Th Th1 1 0.250 0.250 0.263 1.0 As As2 1 0.750 0.250 0.000 1.0 As As3 1 0.250 0.750 0.000 1.0 Se Se4 1 0.750 0.750 0.369 1.0 Se Se5 1 0.250 0.250 0.631 1.0 [/CIF]

Li2V2Cu(PO4)3

C2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.658 _cell_length_b 8.696 _cell_length_c 8.696 _cell_angle_alpha 60.993 _cell_angle_beta 61.338 _cell_angle_gamma 61.338 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2V2Cu(PO4)3 _chemical_formula_sum 'Li4 V4 Cu2 P6 O24' _cell_volume 475.624 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.750 0.150 0.350 1.0 Li Li1 1 0.250 0.845 0.655 1.0 Li Li2 1 0.656 0.248 0.847 1.0 Li Li3 1 0.844 0.653 0.252 1.0 V V4 1 0.144 0.143 0.140 1.0 V V5 1 0.356 0.360 0.357 1.0 V V6 1 0.647 0.643 0.649 1.0 V V7 1 0.853 0.851 0.857 1.0 Cu Cu8 1 0.030 0.999 0.980 1.0 Cu Cu9 1 0.470 0.520 0.501 1.0 P P10 1 0.048 0.749 0.454 1.0 P P11 1 0.452 0.046 0.751 1.0 P P12 1 0.750 0.453 0.047 1.0 P P13 1 0.250 0.540 0.960 1.0 P P14 1 0.545 0.962 0.253 1.0 P P15 1 0.955 0.247 0.538 1.0 O O16 1 0.124 0.290 0.496 1.0 O O17 1 0.309 0.506 0.116 1.0 O O18 1 0.049 0.920 0.273 1.0 O O19 1 0.532 0.118 0.301 1.0 O O20 1 0.019 0.800 0.616 1.0 O O21 1 0.237 0.590 0.430 1.0 O O22 1 0.263 0.070 0.910 1.0 O O23 1 0.451 0.227 0.580 1.0 O O24 1 0.191 0.384 0.994 1.0 O O25 1 0.594 0.430 0.239 1.0 O O26 1 0.089 0.733 0.936 1.0 O O27 1 0.376 0.004 0.210 1.0 O O28 1 0.611 0.010 0.811 1.0 O O29 1 0.906 0.261 0.070 1.0 O O30 1 0.411 0.564 0.767 1.0 O O31 1 0.807 0.612 0.015 1.0 O O32 1 0.567 0.769 0.416 1.0 O O33 1 0.734 0.929 0.092 1.0 O O34 1 0.766 0.408 0.571 1.0 O O35 1 0.968 0.199 0.382 1.0 O O36 1 0.481 0.884 0.700 1.0 O O37 1 0.933 0.084 0.731 1.0 O O38 1 0.693 0.485 0.888 1.0 O O39 1 0.889 0.689 0.490 1.0 [/CIF]

ScAgSn

P-62m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.388 _cell_length_b 7.198 _cell_length_c 7.198 _cell_angle_alpha 120.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAgSn _chemical_formula_sum 'Sc3 Ag3 Sn3' _cell_volume 196.882 _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 Sc Sc0 1 0.000 0.438 0.438 1.0 Sc Sc1 1 0.000 0.000 0.562 1.0 Sc Sc2 1 0.000 0.562 0.000 1.0 Ag Ag3 1 0.500 0.755 0.755 1.0 Ag Ag4 1 0.500 0.000 0.245 1.0 Ag Ag5 1 0.500 0.245 0.000 1.0 Sn Sn6 1 0.500 0.667 0.333 1.0 Sn Sn7 1 0.500 0.333 0.667 1.0 Sn Sn8 1 0.000 0.000 0.000 1.0 [/CIF]

EuMgSi

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.505 _cell_length_b 7.596 _cell_length_c 8.372 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuMgSi _chemical_formula_sum 'Eu4 Mg4 Si4' _cell_volume 286.454 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.250 0.016 0.317 1.0 Eu Eu1 1 0.250 0.516 0.183 1.0 Eu Eu2 1 0.750 0.984 0.683 1.0 Eu Eu3 1 0.750 0.484 0.817 1.0 Mg Mg4 1 0.250 0.145 0.936 1.0 Mg Mg5 1 0.250 0.645 0.564 1.0 Mg Mg6 1 0.750 0.855 0.064 1.0 Mg Mg7 1 0.750 0.355 0.436 1.0 Si Si8 1 0.250 0.277 0.611 1.0 Si Si9 1 0.250 0.777 0.889 1.0 Si Si10 1 0.750 0.723 0.389 1.0 Si Si11 1 0.750 0.223 0.111 1.0 [/CIF]

Nd11Cd45

F-43m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.614 _cell_length_b 15.614 _cell_length_c 15.614 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd11Cd45 _chemical_formula_sum 'Nd22 Cd90' _cell_volume 2691.631 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.000 0.000 0.000 1.0 Nd Nd1 1 0.013 0.332 0.642 1.0 Nd Nd2 1 0.013 0.013 0.642 1.0 Nd Nd3 1 0.332 0.013 0.642 1.0 Nd Nd4 1 0.013 0.642 0.332 1.0 Nd Nd5 1 0.332 0.642 0.013 1.0 Nd Nd6 1 0.013 0.642 0.013 1.0 Nd Nd7 1 0.642 0.013 0.013 1.0 Nd Nd8 1 0.642 0.332 0.013 1.0 Nd Nd9 1 0.642 0.013 0.332 1.0 Nd Nd10 1 0.332 0.013 0.013 1.0 Nd Nd11 1 0.013 0.013 0.332 1.0 Nd Nd12 1 0.013 0.332 0.013 1.0 Nd Nd13 1 0.250 0.250 0.250 1.0 Nd Nd14 1 0.407 0.407 0.780 1.0 Nd Nd15 1 0.407 0.780 0.407 1.0 Nd Nd16 1 0.780 0.407 0.407 1.0 Nd Nd17 1 0.407 0.407 0.407 1.0 Nd Nd18 1 0.664 0.664 0.009 1.0 Nd Nd19 1 0.664 0.009 0.664 1.0 Nd Nd20 1 0.009 0.664 0.664 1.0 Nd Nd21 1 0.664 0.664 0.664 1.0 Cd Cd22 1 0.083 0.083 0.750 1.0 Cd Cd23 1 0.083 0.750 0.083 1.0 Cd Cd24 1 0.750 0.083 0.083 1.0 Cd Cd25 1 0.083 0.083 0.083 1.0 Cd Cd26 1 0.913 0.913 0.260 1.0 Cd Cd27 1 0.913 0.260 0.913 1.0 Cd Cd28 1 0.260 0.913 0.913 1.0 Cd Cd29 1 0.913 0.913 0.913 1.0 Cd Cd30 1 0.157 0.157 0.843 1.0 Cd Cd31 1 0.843 0.157 0.843 1.0 Cd Cd32 1 0.157 0.843 0.843 1.0 Cd Cd33 1 0.843 0.843 0.157 1.0 Cd Cd34 1 0.157 0.843 0.157 1.0 Cd Cd35 1 0.843 0.157 0.157 1.0 Cd Cd36 1 0.391 0.201 0.018 1.0 Cd Cd37 1 0.391 0.391 0.018 1.0 Cd Cd38 1 0.201 0.391 0.018 1.0 Cd Cd39 1 0.391 0.018 0.201 1.0 Cd Cd40 1 0.201 0.018 0.391 1.0 Cd Cd41 1 0.391 0.018 0.391 1.0 Cd Cd42 1 0.018 0.391 0.391 1.0 Cd Cd43 1 0.018 0.201 0.391 1.0 Cd Cd44 1 0.018 0.391 0.201 1.0 Cd Cd45 1 0.201 0.391 0.391 1.0 Cd Cd46 1 0.391 0.391 0.201 1.0 Cd Cd47 1 0.391 0.201 0.391 1.0 Cd Cd48 1 0.163 0.163 0.511 1.0 Cd Cd49 1 0.163 0.511 0.163 1.0 Cd Cd50 1 0.511 0.163 0.163 1.0 Cd Cd51 1 0.163 0.163 0.163 1.0 Cd Cd52 1 0.263 0.612 0.861 1.0 Cd Cd53 1 0.263 0.263 0.861 1.0 Cd Cd54 1 0.612 0.263 0.861 1.0 Cd Cd55 1 0.263 0.861 0.612 1.0 Cd Cd56 1 0.612 0.861 0.263 1.0 Cd Cd57 1 0.263 0.861 0.263 1.0 Cd Cd58 1 0.861 0.263 0.263 1.0 Cd Cd59 1 0.861 0.612 0.263 1.0 Cd Cd60 1 0.861 0.263 0.612 1.0 Cd Cd61 1 0.612 0.263 0.263 1.0 Cd Cd62 1 0.263 0.263 0.612 1.0 Cd Cd63 1 0.263 0.612 0.263 1.0 Cd Cd64 1 0.500 0.500 0.500 1.0 Cd Cd65 1 0.641 0.450 0.268 1.0 Cd Cd66 1 0.641 0.641 0.268 1.0 Cd Cd67 1 0.450 0.641 0.268 1.0 Cd Cd68 1 0.641 0.268 0.450 1.0 Cd Cd69 1 0.450 0.268 0.641 1.0 Cd Cd70 1 0.641 0.268 0.641 1.0 Cd Cd71 1 0.268 0.641 0.641 1.0 Cd Cd72 1 0.268 0.450 0.641 1.0 Cd Cd73 1 0.268 0.641 0.450 1.0 Cd Cd74 1 0.450 0.641 0.641 1.0 Cd Cd75 1 0.641 0.641 0.450 1.0 Cd Cd76 1 0.641 0.450 0.641 1.0 Cd Cd77 1 0.513 0.833 0.142 1.0 Cd Cd78 1 0.513 0.513 0.142 1.0 Cd Cd79 1 0.833 0.513 0.142 1.0 Cd Cd80 1 0.513 0.142 0.833 1.0 Cd Cd81 1 0.833 0.142 0.513 1.0 Cd Cd82 1 0.513 0.142 0.513 1.0 Cd Cd83 1 0.142 0.513 0.513 1.0 Cd Cd84 1 0.142 0.833 0.513 1.0 Cd Cd85 1 0.142 0.513 0.833 1.0 Cd Cd86 1 0.833 0.513 0.513 1.0 Cd Cd87 1 0.513 0.513 0.833 1.0 Cd Cd88 1 0.513 0.833 0.513 1.0 Cd Cd89 1 0.750 0.750 0.750 1.0 Cd Cd90 1 0.830 0.830 0.510 1.0 Cd Cd91 1 0.830 0.510 0.830 1.0 Cd Cd92 1 0.510 0.830 0.830 1.0 Cd Cd93 1 0.830 0.830 0.830 1.0 Cd Cd94 1 0.913 0.913 0.587 1.0 Cd Cd95 1 0.587 0.913 0.587 1.0 Cd Cd96 1 0.913 0.587 0.587 1.0 Cd Cd97 1 0.587 0.587 0.913 1.0 Cd Cd98 1 0.913 0.587 0.913 1.0 Cd Cd99 1 0.587 0.913 0.913 1.0 Cd Cd100 1 0.763 0.069 0.404 1.0 Cd Cd101 1 0.763 0.763 0.404 1.0 Cd Cd102 1 0.069 0.763 0.404 1.0 Cd Cd103 1 0.763 0.404 0.069 1.0 Cd Cd104 1 0.069 0.404 0.763 1.0 Cd Cd105 1 0.763 0.404 0.763 1.0 Cd Cd106 1 0.404 0.763 0.763 1.0 Cd Cd107 1 0.404 0.069 0.763 1.0 Cd Cd108 1 0.404 0.763 0.069 1.0 Cd Cd109 1 0.069 0.763 0.763 1.0 Cd Cd110 1 0.763 0.763 0.069 1.0 Cd Cd111 1 0.763 0.069 0.763 1.0 [/CIF]

LiFeN

P-6m2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.101 _cell_length_b 3.101 _cell_length_c 4.145 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeN _chemical_formula_sum 'Li1 Fe1 N1' _cell_volume 34.513 _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 0.667 0.333 0.000 1.0 Fe Fe1 1 0.000 0.000 0.500 1.0 N N2 1 0.667 0.333 0.500 1.0 [/CIF]

Ba4Ni3Ge20

Pm-3n

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.753 _cell_length_b 10.753 _cell_length_c 10.753 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Ni3Ge20 _chemical_formula_sum 'Ba8 Ni6 Ge40' _cell_volume 1243.422 _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 0.000 0.000 0.000 1.0 Ba Ba1 1 0.500 0.500 0.500 1.0 Ba Ba2 1 0.250 0.500 0.000 1.0 Ba Ba3 1 0.750 0.500 0.000 1.0 Ba Ba4 1 0.500 0.000 0.250 1.0 Ba Ba5 1 0.500 0.000 0.750 1.0 Ba Ba6 1 0.000 0.750 0.500 1.0 Ba Ba7 1 0.000 0.250 0.500 1.0 Ni Ni8 1 0.250 0.000 0.500 1.0 Ni Ni9 1 0.750 0.000 0.500 1.0 Ni Ni10 1 0.000 0.500 0.250 1.0 Ni Ni11 1 0.000 0.500 0.750 1.0 Ni Ni12 1 0.500 0.750 0.000 1.0 Ni Ni13 1 0.500 0.250 0.000 1.0 Ge Ge14 1 0.183 0.183 0.183 1.0 Ge Ge15 1 0.683 0.317 0.683 1.0 Ge Ge16 1 0.683 0.683 0.317 1.0 Ge Ge17 1 0.317 0.683 0.683 1.0 Ge Ge18 1 0.817 0.817 0.183 1.0 Ge Ge19 1 0.183 0.817 0.817 1.0 Ge Ge20 1 0.817 0.183 0.817 1.0 Ge Ge21 1 0.317 0.317 0.317 1.0 Ge Ge22 1 0.817 0.817 0.817 1.0 Ge Ge23 1 0.317 0.683 0.317 1.0 Ge Ge24 1 0.317 0.317 0.683 1.0 Ge Ge25 1 0.683 0.317 0.317 1.0 Ge Ge26 1 0.183 0.183 0.817 1.0 Ge Ge27 1 0.817 0.183 0.183 1.0 Ge Ge28 1 0.183 0.817 0.183 1.0 Ge Ge29 1 0.683 0.683 0.683 1.0 Ge Ge30 1 0.000 0.323 0.124 1.0 Ge Ge31 1 0.500 0.376 0.823 1.0 Ge Ge32 1 0.500 0.624 0.177 1.0 Ge Ge33 1 0.624 0.823 0.500 1.0 Ge Ge34 1 0.376 0.823 0.500 1.0 Ge Ge35 1 0.177 0.500 0.624 1.0 Ge Ge36 1 0.823 0.500 0.624 1.0 Ge Ge37 1 0.124 0.000 0.323 1.0 Ge Ge38 1 0.323 0.124 0.000 1.0 Ge Ge39 1 0.677 0.876 0.000 1.0 Ge Ge40 1 0.124 0.000 0.677 1.0 Ge Ge41 1 0.677 0.124 0.000 1.0 Ge Ge42 1 0.876 0.000 0.323 1.0 Ge Ge43 1 0.876 0.000 0.677 1.0 Ge Ge44 1 0.323 0.876 0.000 1.0 Ge Ge45 1 0.000 0.677 0.876 1.0 Ge Ge46 1 0.000 0.323 0.876 1.0 Ge Ge47 1 0.000 0.677 0.124 1.0 Ge Ge48 1 0.823 0.500 0.376 1.0 Ge Ge49 1 0.177 0.500 0.376 1.0 Ge Ge50 1 0.624 0.177 0.500 1.0 Ge Ge51 1 0.376 0.177 0.500 1.0 Ge Ge52 1 0.500 0.624 0.823 1.0 Ge Ge53 1 0.500 0.376 0.177 1.0 [/CIF]

Mg14SbW

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.287 _cell_length_b 6.250 _cell_length_c 10.212 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 119.809 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14SbW _chemical_formula_sum 'Mg14 Sb1 W1' _cell_volume 348.170 _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 0.166 0.333 0.625 1.0 Mg Mg1 1 0.169 0.834 0.625 1.0 Mg Mg2 1 0.669 0.334 0.125 1.0 Mg Mg3 1 0.665 0.330 0.625 1.0 Mg Mg4 1 0.669 0.834 0.125 1.0 Mg Mg5 1 0.665 0.835 0.625 1.0 Mg Mg6 1 0.330 0.173 0.367 1.0 Mg Mg7 1 0.330 0.173 0.883 1.0 Mg Mg8 1 0.330 0.657 0.367 1.0 Mg Mg9 1 0.330 0.657 0.883 1.0 Mg Mg10 1 0.845 0.172 0.367 1.0 Mg Mg11 1 0.845 0.172 0.883 1.0 Mg Mg12 1 0.831 0.665 0.380 1.0 Mg Mg13 1 0.831 0.665 0.870 1.0 Sb Sb14 1 0.154 0.827 0.125 1.0 W W15 1 0.170 0.335 0.125 1.0 [/CIF]

CoAgO2

R-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.493 _cell_length_b 6.493 _cell_length_c 6.493 _cell_angle_alpha 26.981 _cell_angle_beta 26.981 _cell_angle_gamma 26.981 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoAgO2 _chemical_formula_sum 'Co1 Ag1 O2' _cell_volume 49.702 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.500 0.500 0.500 1.0 Ag Ag1 1 0.000 0.000 0.000 1.0 O O2 1 0.888 0.888 0.888 1.0 O O3 1 0.112 0.112 0.112 1.0 [/CIF]

HoFe10Mo2N

Immm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.766 _cell_length_b 6.568 _cell_length_c 6.568 _cell_angle_alpha 98.034 _cell_angle_beta 111.273 _cell_angle_gamma 68.727 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoFe10Mo2N _chemical_formula_sum 'Ho1 Fe10 Mo2 N1' _cell_volume 178.534 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.000 0.000 0.000 1.0 Fe Fe1 1 0.720 0.780 0.220 1.0 Fe Fe2 1 0.280 0.220 0.780 1.0 Fe Fe3 1 0.500 0.779 0.779 1.0 Fe Fe4 1 0.500 0.221 0.221 1.0 Fe Fe5 1 0.500 0.000 0.500 1.0 Fe Fe6 1 0.000 0.000 0.500 1.0 Fe Fe7 1 0.500 0.500 0.000 1.0 Fe Fe8 1 0.000 0.500 0.000 1.0 Fe Fe9 1 0.640 0.360 0.640 1.0 Fe Fe10 1 0.360 0.640 0.360 1.0 Mo Mo11 1 0.000 0.359 0.359 1.0 Mo Mo12 1 0.000 0.641 0.641 1.0 N N13 1 0.500 0.000 0.000 1.0 [/CIF]

K2NaInCl6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.450 _cell_length_b 7.450 _cell_length_c 7.450 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2NaInCl6 _chemical_formula_sum 'K2 Na1 In1 Cl6' _cell_volume 292.395 _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 0.750 0.750 0.750 1.0 K K1 1 0.250 0.250 0.250 1.0 Na Na2 1 0.500 0.500 0.500 1.0 In In3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.759 0.241 0.241 1.0 Cl Cl5 1 0.241 0.241 0.759 1.0 Cl Cl6 1 0.241 0.759 0.759 1.0 Cl Cl7 1 0.241 0.759 0.241 1.0 Cl Cl8 1 0.759 0.241 0.759 1.0 Cl Cl9 1 0.759 0.759 0.241 1.0 [/CIF]

Li3CuO3

P4_2/mnm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.639 _cell_length_b 8.639 _cell_length_c 3.556 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3CuO3 _chemical_formula_sum 'Li12 Cu4 O12' _cell_volume 265.387 _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 0.334 0.666 0.500 1.0 Li Li1 1 0.834 0.834 0.000 1.0 Li Li2 1 0.666 0.334 0.500 1.0 Li Li3 1 0.166 0.166 0.000 1.0 Li Li4 1 0.141 0.603 0.000 1.0 Li Li5 1 0.103 0.359 0.500 1.0 Li Li6 1 0.897 0.641 0.500 1.0 Li Li7 1 0.859 0.397 0.000 1.0 Li Li8 1 0.359 0.103 0.500 1.0 Li Li9 1 0.641 0.897 0.500 1.0 Li Li10 1 0.603 0.141 0.000 1.0 Li Li11 1 0.397 0.859 0.000 1.0 Cu Cu12 1 0.614 0.614 0.000 1.0 Cu Cu13 1 0.114 0.886 0.500 1.0 Cu Cu14 1 0.886 0.114 0.500 1.0 Cu Cu15 1 0.386 0.386 0.000 1.0 O O16 1 0.602 0.398 0.000 1.0 O O17 1 0.898 0.898 0.500 1.0 O O18 1 0.398 0.602 0.000 1.0 O O19 1 0.102 0.102 0.500 1.0 O O20 1 0.387 0.176 0.000 1.0 O O21 1 0.676 0.113 0.500 1.0 O O22 1 0.324 0.887 0.500 1.0 O O23 1 0.613 0.824 0.000 1.0 O O24 1 0.113 0.676 0.500 1.0 O O25 1 0.887 0.324 0.500 1.0 O O26 1 0.176 0.387 0.000 1.0 O O27 1 0.824 0.613 0.000 1.0 [/CIF]

GdTl

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.814 _cell_length_b 3.814 _cell_length_c 3.814 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdTl _chemical_formula_sum 'Gd1 Tl1' _cell_volume 55.462 _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 Tl Tl1 1 0.500 0.500 0.500 1.0 [/CIF]

In2CuAgS4

I-4

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.000 _cell_length_b 7.000 _cell_length_c 7.000 _cell_angle_alpha 131.591 _cell_angle_beta 131.591 _cell_angle_gamma 70.876 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2CuAgS4 _chemical_formula_sum 'In2 Cu1 Ag1 S4' _cell_volume 187.914 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.750 0.250 0.500 1.0 In In1 1 0.500 0.500 0.000 1.0 Cu Cu2 1 0.000 0.000 0.000 1.0 Ag Ag3 1 0.250 0.750 0.500 1.0 S S4 1 0.651 0.643 0.528 1.0 S S5 1 0.115 0.123 0.472 1.0 S S6 1 0.877 0.349 0.992 1.0 S S7 1 0.357 0.885 0.008 1.0 [/CIF]

Co5As2

P6_3cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.787 _cell_length_b 6.787 _cell_length_c 12.379 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co5As2 _chemical_formula_sum 'Co30 As12' _cell_volume 493.810 _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 Co Co0 1 0.000 0.000 0.947 1.0 Co Co1 1 0.000 0.000 0.447 1.0 Co Co2 1 0.333 0.667 0.086 1.0 Co Co3 1 0.667 0.333 0.586 1.0 Co Co4 1 0.333 0.667 0.586 1.0 Co Co5 1 0.667 0.333 0.086 1.0 Co Co6 1 0.271 0.000 0.117 1.0 Co Co7 1 0.271 0.271 0.617 1.0 Co Co8 1 0.000 0.729 0.617 1.0 Co Co9 1 0.000 0.271 0.117 1.0 Co Co10 1 0.729 0.729 0.117 1.0 Co Co11 1 0.729 0.000 0.617 1.0 Co Co12 1 0.626 0.000 0.212 1.0 Co Co13 1 0.626 0.626 0.712 1.0 Co Co14 1 0.000 0.374 0.712 1.0 Co Co15 1 0.000 0.626 0.212 1.0 Co Co16 1 0.374 0.374 0.212 1.0 Co Co17 1 0.374 0.000 0.712 1.0 Co Co18 1 0.307 0.000 0.322 1.0 Co Co19 1 0.307 0.307 0.822 1.0 Co Co20 1 0.000 0.693 0.822 1.0 Co Co21 1 0.000 0.307 0.322 1.0 Co Co22 1 0.693 0.693 0.322 1.0 Co Co23 1 0.693 0.000 0.822 1.0 Co Co24 1 0.630 0.000 0.423 1.0 Co Co25 1 0.630 0.630 0.923 1.0 Co Co26 1 0.000 0.370 0.923 1.0 Co Co27 1 0.000 0.630 0.423 1.0 Co Co28 1 0.370 0.370 0.423 1.0 Co Co29 1 0.370 0.000 0.923 1.0 As As30 1 0.000 0.000 0.245 1.0 As As31 1 0.000 0.000 0.745 1.0 As As32 1 0.333 0.667 0.290 1.0 As As33 1 0.667 0.333 0.790 1.0 As As34 1 0.333 0.667 0.790 1.0 As As35 1 0.667 0.333 0.290 1.0 As As36 1 0.671 0.000 0.016 1.0 As As37 1 0.671 0.671 0.516 1.0 As As38 1 0.000 0.329 0.516 1.0 As As39 1 0.000 0.671 0.016 1.0 As As40 1 0.329 0.329 0.016 1.0 As As41 1 0.329 0.000 0.516 1.0 [/CIF]

Ho3Mg

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.973 _cell_length_b 6.973 _cell_length_c 5.517 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho3Mg _chemical_formula_sum 'Ho6 Mg2' _cell_volume 232.317 _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 0.170 0.340 0.250 1.0 Ho Ho1 1 0.660 0.830 0.250 1.0 Ho Ho2 1 0.170 0.830 0.250 1.0 Ho Ho3 1 0.830 0.170 0.750 1.0 Ho Ho4 1 0.340 0.170 0.750 1.0 Ho Ho5 1 0.830 0.660 0.750 1.0 Mg Mg6 1 0.667 0.333 0.250 1.0 Mg Mg7 1 0.333 0.667 0.750 1.0 [/CIF]

Mn2NbV3(PO4)6

R3

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.730 _cell_length_b 8.730 _cell_length_c 8.730 _cell_angle_alpha 59.972 _cell_angle_beta 59.972 _cell_angle_gamma 59.972 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2NbV3(PO4)6 _chemical_formula_sum 'Mn2 Nb1 V3 P6 O24' _cell_volume 470.175 _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 0.996 0.996 0.996 1.0 Mn Mn1 1 0.499 0.499 0.499 1.0 Nb Nb2 1 0.144 0.144 0.144 1.0 V V3 1 0.643 0.643 0.643 1.0 V V4 1 0.855 0.855 0.855 1.0 V V5 1 0.357 0.357 0.357 1.0 P P6 1 0.956 0.253 0.548 1.0 P P7 1 0.548 0.956 0.253 1.0 P P8 1 0.253 0.548 0.956 1.0 P P9 1 0.745 0.462 0.042 1.0 P P10 1 0.462 0.042 0.745 1.0 P P11 1 0.042 0.745 0.462 1.0 O O12 1 0.506 0.115 0.308 1.0 O O13 1 0.308 0.506 0.115 1.0 O O14 1 0.115 0.308 0.506 1.0 O O15 1 0.940 0.087 0.736 1.0 O O16 1 0.001 0.191 0.383 1.0 O O17 1 0.764 0.412 0.557 1.0 O O18 1 0.736 0.940 0.087 1.0 O O19 1 0.557 0.764 0.412 1.0 O O20 1 0.808 0.615 0.006 1.0 O O21 1 0.412 0.557 0.764 1.0 O O22 1 0.913 0.265 0.061 1.0 O O23 1 0.615 0.006 0.808 1.0 O O24 1 0.383 0.001 0.191 1.0 O O25 1 0.087 0.736 0.940 1.0 O O26 1 0.588 0.440 0.236 1.0 O O27 1 0.191 0.383 0.001 1.0 O O28 1 0.440 0.236 0.588 1.0 O O29 1 0.265 0.061 0.913 1.0 O O30 1 0.236 0.588 0.440 1.0 O O31 1 0.006 0.808 0.615 1.0 O O32 1 0.061 0.913 0.265 1.0 O O33 1 0.883 0.695 0.492 1.0 O O34 1 0.695 0.492 0.883 1.0 O O35 1 0.492 0.883 0.695 1.0 [/CIF]

Sr2NiRuO6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.611 _cell_length_b 5.611 _cell_length_c 5.611 _cell_angle_alpha 120.002 _cell_angle_beta 120.002 _cell_angle_gamma 89.993 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2NiRuO6 _chemical_formula_sum 'Sr2 Ni1 Ru1 O6' _cell_volume 124.886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.000 0.000 0.000 1.0 O O1 1 0.744 0.256 0.000 1.0 O O2 1 0.256 0.256 1.000 1.0 O O3 1 0.744 0.744 0.487 1.0 O O4 1 0.256 0.744 0.000 1.0 O O5 1 0.744 0.744 0.000 1.0 O O6 1 0.256 0.256 0.513 1.0 Ru Ru7 1 0.500 0.500 0.000 1.0 Sr Sr8 1 0.750 0.250 0.500 1.0 Sr Sr9 1 0.250 0.750 0.500 1.0 [/CIF]

MnV3Ni2(PO4)6

R3

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.327 _cell_length_b 8.327 _cell_length_c 8.327 _cell_angle_alpha 61.402 _cell_angle_beta 61.402 _cell_angle_gamma 61.402 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV3Ni2(PO4)6 _chemical_formula_sum 'Mn1 V3 Ni2 P6 O24' _cell_volume 421.114 _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 0.859 0.859 0.859 1.0 V V1 1 0.357 0.357 0.357 1.0 V V2 1 0.141 0.141 0.141 1.0 V V3 1 0.642 0.642 0.642 1.0 Ni Ni4 1 1.000 1.000 1.000 1.0 Ni Ni5 1 0.499 0.499 0.499 1.0 P P6 1 0.751 0.044 0.456 1.0 P P7 1 0.044 0.456 0.751 1.0 P P8 1 0.456 0.751 0.044 1.0 P P9 1 0.543 0.251 0.956 1.0 P P10 1 0.956 0.543 0.251 1.0 P P11 1 0.251 0.956 0.543 1.0 O O12 1 0.882 0.497 0.685 1.0 O O13 1 0.497 0.685 0.882 1.0 O O14 1 0.685 0.882 0.497 1.0 O O15 1 0.911 0.058 0.255 1.0 O O16 1 0.818 0.010 0.610 1.0 O O17 1 0.589 0.243 0.436 1.0 O O18 1 0.058 0.255 0.911 1.0 O O19 1 0.243 0.436 0.589 1.0 O O20 1 0.382 0.184 0.997 1.0 O O21 1 0.436 0.589 0.243 1.0 O O22 1 0.739 0.092 0.952 1.0 O O23 1 0.997 0.382 0.184 1.0 O O24 1 0.010 0.610 0.818 1.0 O O25 1 0.255 0.911 0.058 1.0 O O26 1 0.559 0.410 0.755 1.0 O O27 1 0.610 0.818 0.010 1.0 O O28 1 0.755 0.559 0.410 1.0 O O29 1 0.952 0.739 0.092 1.0 O O30 1 0.410 0.755 0.559 1.0 O O31 1 0.184 0.997 0.382 1.0 O O32 1 0.092 0.952 0.739 1.0 O O33 1 0.331 0.111 0.492 1.0 O O34 1 0.492 0.331 0.111 1.0 O O35 1 0.111 0.492 0.331 1.0 [/CIF]

Eu(ZnAs)2

P-3m1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.207 _cell_length_b 4.207 _cell_length_c 7.088 _cell_angle_alpha 90.000 _cell_angle_beta 90.002 _cell_angle_gamma 119.998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(ZnAs)2 _chemical_formula_sum 'Eu1 Zn2 As2' _cell_volume 108.639 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.000 0.000 0.000 1.0 Zn Zn1 1 0.667 0.333 0.368 1.0 Zn Zn2 1 0.333 0.667 0.632 1.0 As As3 1 0.667 0.333 0.733 1.0 As As4 1 0.333 0.667 0.267 1.0 [/CIF]

La3Sn4

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.591 _cell_length_b 6.407 _cell_length_c 15.962 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 69.006 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Sn4 _chemical_formula_sum 'La6 Sn8' _cell_volume 438.283 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.672 0.656 0.097 1.0 La La1 1 0.956 0.088 0.250 1.0 La La2 1 0.672 0.656 0.403 1.0 La La3 1 0.328 0.344 0.597 1.0 La La4 1 0.044 0.912 0.750 1.0 La La5 1 0.328 0.344 0.903 1.0 Sn Sn6 1 0.000 0.000 0.000 1.0 Sn Sn7 1 0.384 0.232 0.108 1.0 Sn Sn8 1 0.227 0.546 0.250 1.0 Sn Sn9 1 0.384 0.232 0.392 1.0 Sn Sn10 1 0.000 0.000 0.500 1.0 Sn Sn11 1 0.616 0.768 0.608 1.0 Sn Sn12 1 0.773 0.454 0.750 1.0 Sn Sn13 1 0.616 0.768 0.892 1.0 [/CIF]

Sr2YIrO6

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.880 _cell_length_b 5.825 _cell_length_c 10.084 _cell_angle_alpha 55.101 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2YIrO6 _chemical_formula_sum 'Sr4 Y2 Ir2 O12' _cell_volume 283.261 _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 0.964 0.741 0.251 1.0 Sr Sr1 1 0.464 0.259 0.249 1.0 Sr Sr2 1 0.036 0.259 0.749 1.0 Sr Sr3 1 0.536 0.741 0.751 1.0 Y Y4 1 0.500 0.000 0.000 1.0 Y Y5 1 0.000 0.000 0.500 1.0 Ir Ir6 1 0.000 0.500 0.000 1.0 Ir Ir7 1 0.500 0.500 0.500 1.0 O O8 1 0.518 0.807 0.265 1.0 O O9 1 0.018 0.193 0.235 1.0 O O10 1 0.482 0.193 0.735 1.0 O O11 1 0.982 0.807 0.765 1.0 O O12 1 0.772 0.657 0.539 1.0 O O13 1 0.272 0.343 0.961 1.0 O O14 1 0.228 0.343 0.461 1.0 O O15 1 0.728 0.657 0.039 1.0 O O16 1 0.200 0.734 0.037 1.0 O O17 1 0.700 0.266 0.463 1.0 O O18 1 0.800 0.266 0.963 1.0 O O19 1 0.300 0.734 0.537 1.0 [/CIF]

Na5Nb3Si6GeO24

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.967 _cell_length_b 8.959 _cell_length_c 22.413 _cell_angle_alpha 90.269 _cell_angle_beta 89.819 _cell_angle_gamma 120.179 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Nb3Si6GeO24 _chemical_formula_sum 'Na15 Nb9 Si18 Ge3 O72' _cell_volume 1556.420 _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 0.368 0.367 0.247 1.0 Na Na1 1 0.995 0.629 0.246 1.0 Na Na2 1 0.636 0.632 0.747 1.0 Na Na3 1 0.999 0.367 0.748 1.0 Na Na4 1 0.035 0.702 0.585 1.0 Na Na5 1 0.300 0.967 0.085 1.0 Na Na6 1 0.700 0.034 0.919 1.0 Na Na7 1 0.968 0.298 0.412 1.0 Na Na8 1 0.333 0.034 0.413 1.0 Na Na9 1 0.988 0.996 0.496 1.0 Na Na10 1 0.000 0.000 0.000 1.0 Na Na11 1 0.655 0.330 0.832 1.0 Na Na12 1 0.666 0.333 0.329 1.0 Na Na13 1 0.347 0.671 0.165 1.0 Na Na14 1 0.345 0.679 0.665 1.0 Nb Nb15 1 0.006 0.001 0.854 1.0 Nb Nb16 1 0.001 0.004 0.643 1.0 Nb Nb17 1 0.993 0.999 0.145 1.0 Nb Nb18 1 0.668 0.339 0.979 1.0 Nb Nb19 1 0.666 0.335 0.479 1.0 Nb Nb20 1 0.333 0.661 0.025 1.0 Nb Nb21 1 0.339 0.668 0.522 1.0 Nb Nb22 1 0.337 0.670 0.310 1.0 Nb Nb23 1 0.333 0.670 0.811 1.0 Si Si24 1 0.292 0.009 0.250 1.0 Si Si25 1 0.717 0.711 0.252 1.0 Si Si26 1 0.986 0.279 0.252 1.0 Si Si27 1 0.299 0.287 0.748 1.0 Si Si28 1 0.996 0.706 0.747 1.0 Si Si29 1 0.709 0.008 0.749 1.0 Si Si30 1 0.948 0.332 0.585 1.0 Si Si31 1 0.387 0.052 0.586 1.0 Si Si32 1 0.660 0.614 0.588 1.0 Si Si33 1 0.950 0.614 0.088 1.0 Si Si34 1 0.669 0.054 0.085 1.0 Si Si35 1 0.387 0.338 0.088 1.0 Si Si36 1 0.620 0.664 0.916 1.0 Si Si37 1 0.045 0.378 0.916 1.0 Si Si38 1 0.329 0.954 0.920 1.0 Si Si39 1 0.633 0.952 0.415 1.0 Si Si40 1 0.329 0.373 0.414 1.0 Si Si41 1 0.042 0.675 0.416 1.0 Ge Ge42 1 0.997 0.997 0.352 1.0 Ge Ge43 1 0.663 0.329 0.687 1.0 Ge Ge44 1 0.666 0.330 0.189 1.0 O O45 1 0.204 0.043 0.310 1.0 O O46 1 0.846 0.804 0.308 1.0 O O47 1 0.966 0.169 0.313 1.0 O O48 1 0.198 0.169 0.807 1.0 O O49 1 0.965 0.804 0.804 1.0 O O50 1 0.829 0.037 0.808 1.0 O O51 1 0.805 0.969 0.693 1.0 O O52 1 0.168 0.195 0.692 1.0 O O53 1 0.026 0.823 0.688 1.0 O O54 1 0.804 0.829 0.192 1.0 O O55 1 0.030 0.193 0.195 1.0 O O56 1 0.170 0.968 0.192 1.0 O O57 1 0.866 0.373 0.644 1.0 O O58 1 0.507 0.143 0.643 1.0 O O59 1 0.637 0.504 0.648 1.0 O O60 1 0.863 0.503 0.148 1.0 O O61 1 0.629 0.143 0.142 1.0 O O62 1 0.499 0.367 0.149 1.0 O O63 1 0.476 0.304 0.029 1.0 O O64 1 0.835 0.523 0.028 1.0 O O65 1 0.693 0.159 0.022 1.0 O O66 1 0.469 0.158 0.523 1.0 O O67 1 0.691 0.521 0.529 1.0 O O68 1 0.837 0.307 0.524 1.0 O O69 1 0.526 0.697 0.973 1.0 O O70 1 0.165 0.476 0.974 1.0 O O71 1 0.305 0.842 0.980 1.0 O O72 1 0.532 0.834 0.474 1.0 O O73 1 0.299 0.471 0.471 1.0 O O74 1 0.164 0.704 0.474 1.0 O O75 1 0.133 0.637 0.358 1.0 O O76 1 0.500 0.860 0.359 1.0 O O77 1 0.358 0.491 0.355 1.0 O O78 1 0.136 0.489 0.855 1.0 O O79 1 0.357 0.855 0.862 1.0 O O80 1 0.508 0.641 0.855 1.0 O O81 1 0.034 0.851 0.409 1.0 O O82 1 0.823 0.976 0.409 1.0 O O83 1 0.155 0.182 0.410 1.0 O O84 1 0.022 0.186 0.912 1.0 O O85 1 0.159 0.971 0.910 1.0 O O86 1 0.807 0.841 0.910 1.0 O O87 1 0.970 0.162 0.589 1.0 O O88 1 0.190 0.024 0.589 1.0 O O89 1 0.837 0.804 0.588 1.0 O O90 1 0.978 0.811 0.089 1.0 O O91 1 0.839 0.032 0.090 1.0 O O92 1 0.197 0.162 0.091 1.0 O O93 1 0.700 0.183 0.742 1.0 O O94 1 0.491 0.312 0.744 1.0 O O95 1 0.823 0.514 0.744 1.0 O O96 1 0.694 0.518 0.247 1.0 O O97 1 0.822 0.309 0.245 1.0 O O98 1 0.483 0.182 0.245 1.0 O O99 1 0.640 0.495 0.922 1.0 O O100 1 0.853 0.354 0.921 1.0 O O101 1 0.505 0.141 0.921 1.0 O O102 1 0.645 0.142 0.421 1.0 O O103 1 0.497 0.348 0.421 1.0 O O104 1 0.856 0.497 0.422 1.0 O O105 1 0.365 0.506 0.079 1.0 O O106 1 0.145 0.642 0.081 1.0 O O107 1 0.495 0.861 0.079 1.0 O O108 1 0.357 0.855 0.579 1.0 O O109 1 0.492 0.636 0.578 1.0 O O110 1 0.138 0.507 0.577 1.0 O O111 1 0.303 0.830 0.256 1.0 O O112 1 0.522 0.686 0.256 1.0 O O113 1 0.164 0.474 0.256 1.0 O O114 1 0.312 0.477 0.754 1.0 O O115 1 0.164 0.682 0.754 1.0 O O116 1 0.522 0.830 0.754 1.0 [/CIF]

RbDy(SO6)2

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.095 _cell_length_b 9.152 _cell_length_c 20.013 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 94.498 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbDy(SO6)2 _chemical_formula_sum 'Rb4 Dy4 S8 O48' _cell_volume 1112.836 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.843 0.865 0.711 1.0 Rb Rb1 1 0.157 0.135 0.289 1.0 Rb Rb2 1 0.157 0.635 0.211 1.0 Rb Rb3 1 0.843 0.365 0.789 1.0 Dy Dy4 1 0.381 0.722 0.860 1.0 Dy Dy5 1 0.619 0.278 0.140 1.0 Dy Dy6 1 0.619 0.778 0.360 1.0 Dy Dy7 1 0.381 0.222 0.640 1.0 S S8 1 0.368 0.591 0.722 1.0 S S9 1 0.632 0.409 0.278 1.0 S S10 1 0.632 0.909 0.222 1.0 S S11 1 0.368 0.091 0.778 1.0 S S12 1 0.813 0.747 0.930 1.0 S S13 1 0.187 0.253 0.070 1.0 S S14 1 0.187 0.753 0.430 1.0 S S15 1 0.813 0.247 0.570 1.0 O O16 1 0.191 0.996 0.626 1.0 O O17 1 0.809 0.004 0.374 1.0 O O18 1 0.809 0.504 0.126 1.0 O O19 1 0.191 0.496 0.874 1.0 O O20 1 0.654 0.614 0.922 1.0 O O21 1 0.346 0.386 0.078 1.0 O O22 1 0.346 0.886 0.422 1.0 O O23 1 0.654 0.114 0.578 1.0 O O24 1 0.831 0.879 0.264 1.0 O O25 1 0.169 0.121 0.736 1.0 O O26 1 0.169 0.621 0.764 1.0 O O27 1 0.831 0.379 0.236 1.0 O O28 1 0.442 0.993 0.975 1.0 O O29 1 0.558 0.007 0.025 1.0 O O30 1 0.558 0.507 0.475 1.0 O O31 1 0.442 0.493 0.525 1.0 O O32 1 0.763 0.726 0.571 1.0 O O33 1 0.237 0.274 0.429 1.0 O O34 1 0.237 0.774 0.071 1.0 O O35 1 0.763 0.226 0.929 1.0 O O36 1 0.390 0.691 0.666 1.0 O O37 1 0.610 0.309 0.334 1.0 O O38 1 0.610 0.809 0.166 1.0 O O39 1 0.390 0.191 0.834 1.0 O O40 1 0.715 0.859 0.885 1.0 O O41 1 0.285 0.141 0.115 1.0 O O42 1 0.285 0.641 0.385 1.0 O O43 1 0.715 0.359 0.615 1.0 O O44 1 0.348 0.934 0.799 1.0 O O45 1 0.652 0.066 0.201 1.0 O O46 1 0.652 0.566 0.299 1.0 O O47 1 0.348 0.434 0.701 1.0 O O48 1 0.558 0.616 0.771 1.0 O O49 1 0.442 0.384 0.229 1.0 O O50 1 0.442 0.884 0.271 1.0 O O51 1 0.558 0.116 0.729 1.0 O O52 1 0.845 0.794 0.998 1.0 O O53 1 0.155 0.206 0.002 1.0 O O54 1 0.155 0.706 0.498 1.0 O O55 1 0.845 0.294 0.502 1.0 O O56 1 0.691 0.798 0.525 1.0 O O57 1 0.309 0.202 0.475 1.0 O O58 1 0.309 0.702 0.025 1.0 O O59 1 0.691 0.298 0.975 1.0 O O60 1 0.033 0.718 0.898 1.0 O O61 1 0.967 0.282 0.102 1.0 O O62 1 0.967 0.782 0.398 1.0 O O63 1 0.033 0.218 0.602 1.0 [/CIF]

Cs2GeF6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.312 _cell_length_b 6.312 _cell_length_c 6.312 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2GeF6 _chemical_formula_sum 'Cs2 Ge1 F6' _cell_volume 177.790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.250 0.250 0.250 1.0 Cs Cs1 1 0.750 0.750 0.750 1.0 Ge Ge2 1 0.000 0.000 0.000 1.0 F F3 1 0.203 0.797 0.797 1.0 F F4 1 0.203 0.797 0.203 1.0 F F5 1 0.797 0.203 0.797 1.0 F F6 1 0.797 0.203 0.203 1.0 F F7 1 0.797 0.797 0.203 1.0 F F8 1 0.203 0.203 0.797 1.0 [/CIF]

Li4Mn3Fe(BO3)4

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.246 _cell_length_b 5.249 _cell_length_c 20.974 _cell_angle_alpha 90.635 _cell_angle_beta 90.995 _cell_angle_gamma 119.797 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn3Fe(BO3)4 _chemical_formula_sum 'Li8 Mn6 Fe2 B8 O24' _cell_volume 500.948 _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 0.679 0.651 0.333 1.0 Li Li1 1 0.652 0.676 0.084 1.0 Li Li2 1 0.679 0.652 0.834 1.0 Li Li3 1 0.651 0.679 0.584 1.0 Li Li4 1 0.352 0.341 0.208 1.0 Li Li5 1 0.338 0.348 0.459 1.0 Li Li6 1 0.348 0.338 0.709 1.0 Li Li7 1 0.337 0.345 0.959 1.0 Mn Mn8 1 0.670 0.003 0.442 1.0 Mn Mn9 1 0.667 0.003 0.943 1.0 Mn Mn10 1 0.323 0.003 0.567 1.0 Mn Mn11 1 0.003 0.326 0.316 1.0 Mn Mn12 1 0.003 0.323 0.817 1.0 Mn Mn13 1 0.003 0.671 0.692 1.0 Fe Fe14 1 0.316 0.998 0.068 1.0 Fe Fe15 1 0.011 0.670 0.190 1.0 B B16 1 0.995 0.335 0.064 1.0 B B17 1 0.997 0.342 0.563 1.0 B B18 1 0.669 0.009 0.187 1.0 B B19 1 0.666 0.005 0.688 1.0 B B20 1 0.339 0.997 0.312 1.0 B B21 1 0.342 0.998 0.813 1.0 B B22 1 0.005 0.666 0.438 1.0 B B23 1 0.003 0.666 0.939 1.0 O O24 1 0.931 0.261 0.206 1.0 O O25 1 0.929 0.247 0.709 1.0 O O26 1 0.738 0.069 0.050 1.0 O O27 1 0.978 0.582 0.082 1.0 O O28 1 0.746 0.071 0.548 1.0 O O29 1 0.968 0.579 0.584 1.0 O O30 1 0.418 0.032 0.173 1.0 O O31 1 0.731 0.643 0.430 1.0 O O32 1 0.422 0.037 0.673 1.0 O O33 1 0.730 0.643 0.931 1.0 O O34 1 0.657 0.742 0.180 1.0 O O35 1 0.643 0.731 0.680 1.0 O O36 1 0.367 0.272 0.304 1.0 O O37 1 0.370 0.273 0.806 1.0 O O38 1 0.268 0.354 0.058 1.0 O O39 1 0.579 0.969 0.333 1.0 O O40 1 0.272 0.371 0.555 1.0 O O41 1 0.580 0.968 0.834 1.0 O O42 1 0.037 0.422 0.422 1.0 O O43 1 0.035 0.421 0.924 1.0 O O44 1 0.248 0.929 0.459 1.0 O O45 1 0.246 0.929 0.960 1.0 O O46 1 0.069 0.746 0.296 1.0 O O47 1 0.071 0.746 0.798 1.0 [/CIF]

CoH8SO8

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.664 _cell_length_b 6.011 _cell_length_c 9.914 _cell_angle_alpha 53.242 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoH8SO8 _chemical_formula_sum 'Co4 H32 S4 O32' _cell_volume 652.326 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.602 0.151 0.281 1.0 Co Co1 1 0.898 0.151 0.781 1.0 Co Co2 1 0.398 0.849 0.719 1.0 Co Co3 1 0.102 0.849 0.219 1.0 H H4 1 0.583 0.110 0.027 1.0 H H5 1 0.917 0.110 0.527 1.0 H H6 1 0.417 0.890 0.973 1.0 H H7 1 0.083 0.890 0.473 1.0 H H8 1 0.517 0.872 0.178 1.0 H H9 1 0.983 0.872 0.678 1.0 H H10 1 0.483 0.128 0.822 1.0 H H11 1 0.017 0.128 0.322 1.0 H H12 1 0.687 0.463 0.350 1.0 H H13 1 0.813 0.463 0.850 1.0 H H14 1 0.313 0.537 0.650 1.0 H H15 1 0.187 0.537 0.150 1.0 H H16 1 0.588 0.361 0.457 1.0 H H17 1 0.912 0.361 0.957 1.0 H H18 1 0.412 0.639 0.543 1.0 H H19 1 0.088 0.639 0.043 1.0 H H20 1 0.685 0.646 0.052 1.0 H H21 1 0.815 0.646 0.552 1.0 H H22 1 0.315 0.354 0.948 1.0 H H23 1 0.185 0.354 0.448 1.0 H H24 1 0.600 0.628 0.946 1.0 H H25 1 0.900 0.628 0.446 1.0 H H26 1 0.400 0.372 0.054 1.0 H H27 1 0.100 0.372 0.554 1.0 H H28 1 0.761 0.976 0.217 1.0 H H29 1 0.739 0.976 0.717 1.0 H H30 1 0.239 0.024 0.783 1.0 H H31 1 0.261 0.024 0.283 1.0 H H32 1 0.805 0.149 0.277 1.0 H H33 1 0.695 0.149 0.777 1.0 H H34 1 0.195 0.851 0.723 1.0 H H35 1 0.305 0.851 0.223 1.0 S S36 1 0.609 0.625 0.679 1.0 S S37 1 0.891 0.625 0.179 1.0 S S38 1 0.391 0.375 0.321 1.0 S S39 1 0.109 0.375 0.821 1.0 O O40 1 0.551 0.750 0.747 1.0 O O41 1 0.949 0.750 0.247 1.0 O O42 1 0.449 0.250 0.253 1.0 O O43 1 0.051 0.250 0.753 1.0 O O44 1 0.573 0.741 0.506 1.0 O O45 1 0.927 0.741 0.006 1.0 O O46 1 0.427 0.259 0.494 1.0 O O47 1 0.073 0.259 0.994 1.0 O O48 1 0.593 0.316 0.789 1.0 O O49 1 0.907 0.316 0.289 1.0 O O50 1 0.407 0.684 0.211 1.0 O O51 1 0.093 0.684 0.711 1.0 O O52 1 0.714 0.683 0.680 1.0 O O53 1 0.786 0.683 0.180 1.0 O O54 1 0.286 0.317 0.320 1.0 O O55 1 0.214 0.317 0.820 1.0 O O56 1 0.578 0.983 0.150 1.0 O O57 1 0.922 0.983 0.650 1.0 O O58 1 0.422 0.017 0.850 1.0 O O59 1 0.078 0.017 0.350 1.0 O O60 1 0.643 0.303 0.420 1.0 O O61 1 0.857 0.303 0.920 1.0 O O62 1 0.357 0.697 0.580 1.0 O O63 1 0.143 0.697 0.080 1.0 O O64 1 0.624 0.550 0.061 1.0 O O65 1 0.876 0.550 0.561 1.0 O O66 1 0.376 0.450 0.939 1.0 O O67 1 0.124 0.450 0.439 1.0 O O68 1 0.748 0.037 0.287 1.0 O O69 1 0.752 0.037 0.787 1.0 O O70 1 0.252 0.963 0.713 1.0 O O71 1 0.248 0.963 0.213 1.0 [/CIF]

YBO3

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.542 _cell_length_b 6.542 _cell_length_c 8.829 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.081 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBO3 _chemical_formula_sum 'Y6 B6 O18' _cell_volume 327.010 _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 Y Y0 1 0.330 0.670 0.500 1.0 Y Y1 1 0.330 0.670 0.000 1.0 Y Y2 1 0.000 0.000 0.500 1.0 Y Y3 1 0.000 0.000 0.000 1.0 Y Y4 1 0.670 0.330 0.500 1.0 Y Y5 1 0.670 0.330 0.000 1.0 B B6 1 0.334 0.093 0.750 1.0 B B7 1 0.093 0.334 0.750 1.0 B B8 1 0.576 0.576 0.750 1.0 B B9 1 0.424 0.424 0.250 1.0 B B10 1 0.666 0.907 0.250 1.0 B B11 1 0.907 0.666 0.250 1.0 O O12 1 0.448 0.665 0.250 1.0 O O13 1 0.665 0.448 0.250 1.0 O O14 1 0.882 0.882 0.250 1.0 O O15 1 0.118 0.118 0.750 1.0 O O16 1 0.552 0.335 0.750 1.0 O O17 1 0.335 0.552 0.750 1.0 O O18 1 0.017 0.666 0.108 1.0 O O19 1 0.017 0.666 0.392 1.0 O O20 1 0.666 0.017 0.108 1.0 O O21 1 0.666 0.017 0.392 1.0 O O22 1 0.315 0.315 0.106 1.0 O O23 1 0.315 0.315 0.394 1.0 O O24 1 0.685 0.685 0.606 1.0 O O25 1 0.685 0.685 0.894 1.0 O O26 1 0.983 0.334 0.608 1.0 O O27 1 0.983 0.334 0.892 1.0 O O28 1 0.334 0.983 0.608 1.0 O O29 1 0.334 0.983 0.892 1.0 [/CIF]

Hf4FeP

P4/mcc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.597 _cell_length_b 6.222 _cell_length_c 6.222 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf4FeP _chemical_formula_sum 'Hf8 Fe2 P2' _cell_volume 216.713 _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 Hf Hf0 1 0.500 0.675 0.162 1.0 Hf Hf1 1 0.500 0.325 0.838 1.0 Hf Hf2 1 0.500 0.838 0.675 1.0 Hf Hf3 1 0.500 0.162 0.325 1.0 Hf Hf4 1 0.000 0.325 0.162 1.0 Hf Hf5 1 0.000 0.675 0.838 1.0 Hf Hf6 1 0.000 0.162 0.675 1.0 Hf Hf7 1 0.000 0.838 0.325 1.0 Fe Fe8 1 0.250 0.000 0.000 1.0 Fe Fe9 1 0.750 0.000 0.000 1.0 P P10 1 0.250 0.500 0.500 1.0 P P11 1 0.750 0.500 0.500 1.0 [/CIF]

Li2VO2F

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.157 _cell_length_b 5.167 _cell_length_c 5.878 _cell_angle_alpha 108.892 _cell_angle_beta 90.036 _cell_angle_gamma 113.701 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2VO2F _chemical_formula_sum 'Li4 V2 O4 F2' _cell_volume 108.118 _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 F F0 1 0.487 0.973 0.499 1.0 F F1 1 0.845 0.690 0.170 1.0 Li Li2 1 0.667 0.334 0.833 1.0 Li Li3 1 0.668 0.337 0.335 1.0 Li Li4 1 0.998 0.997 0.506 1.0 Li Li5 1 0.334 0.668 0.162 1.0 O O6 1 0.170 0.340 0.831 1.0 O O7 1 0.169 0.339 0.337 1.0 O O8 1 0.835 0.671 0.675 1.0 O O9 1 0.496 0.992 0.985 1.0 V V10 1 0.314 0.630 0.665 1.0 V V11 1 0.017 0.029 0.003 1.0 [/CIF]

Dy2Te3Se

Cc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.966 _cell_length_b 8.966 _cell_length_c 8.671 _cell_angle_alpha 88.849 _cell_angle_beta 88.849 _cell_angle_gamma 131.563 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Te3Se _chemical_formula_sum 'Dy4 Te6 Se2' _cell_volume 520.910 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.346 0.472 0.078 1.0 Dy Dy1 1 0.236 0.763 0.582 1.0 Dy Dy2 1 0.472 0.346 0.578 1.0 Dy Dy3 1 0.763 0.236 0.082 1.0 Te Te4 1 0.906 0.734 0.481 1.0 Te Te5 1 0.734 0.906 0.981 1.0 Te Te6 1 0.143 0.571 0.901 1.0 Te Te7 1 0.571 0.143 0.401 1.0 Te Te8 1 0.517 0.314 0.919 1.0 Te Te9 1 0.314 0.517 0.419 1.0 Se Se10 1 0.974 0.131 0.211 1.0 Se Se11 1 0.131 0.974 0.711 1.0 [/CIF]

Rb3ClO

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.746 _cell_length_b 7.746 _cell_length_c 19.741 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3ClO _chemical_formula_sum 'Rb18 Cl6 O6' _cell_volume 1025.747 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.166 0.834 0.918 1.0 Rb Rb1 1 0.166 0.834 0.582 1.0 Rb Rb2 1 0.028 0.514 0.750 1.0 Rb Rb3 1 0.166 0.331 0.582 1.0 Rb Rb4 1 0.166 0.331 0.918 1.0 Rb Rb5 1 0.486 0.972 0.750 1.0 Rb Rb6 1 0.486 0.514 0.750 1.0 Rb Rb7 1 0.331 0.166 0.082 1.0 Rb Rb8 1 0.331 0.166 0.418 1.0 Rb Rb9 1 0.669 0.834 0.918 1.0 Rb Rb10 1 0.669 0.834 0.582 1.0 Rb Rb11 1 0.514 0.486 0.250 1.0 Rb Rb12 1 0.514 0.028 0.250 1.0 Rb Rb13 1 0.834 0.669 0.082 1.0 Rb Rb14 1 0.834 0.669 0.418 1.0 Rb Rb15 1 0.972 0.486 0.250 1.0 Rb Rb16 1 0.834 0.166 0.082 1.0 Rb Rb17 1 0.834 0.166 0.418 1.0 Cl Cl18 1 0.333 0.667 0.089 1.0 Cl Cl19 1 0.000 0.000 0.250 1.0 Cl Cl20 1 0.333 0.667 0.411 1.0 Cl Cl21 1 0.000 0.000 0.750 1.0 Cl Cl22 1 0.667 0.333 0.589 1.0 Cl Cl23 1 0.667 0.333 0.911 1.0 O O24 1 0.333 0.667 0.840 1.0 O O25 1 0.000 0.000 0.000 1.0 O O26 1 0.000 0.000 0.500 1.0 O O27 1 0.333 0.667 0.660 1.0 O O28 1 0.667 0.333 0.340 1.0 O O29 1 0.667 0.333 0.160 1.0 [/CIF]

RbSm2CuS4

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.295 _cell_length_b 7.295 _cell_length_c 13.970 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 147.745 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSm2CuS4 _chemical_formula_sum 'Rb2 Sm4 Cu2 S8' _cell_volume 396.809 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.106 0.894 0.250 1.0 Rb Rb1 1 0.894 0.106 0.750 1.0 Sm Sm2 1 0.634 0.366 0.938 1.0 Sm Sm3 1 0.366 0.634 0.438 1.0 Sm Sm4 1 0.634 0.366 0.562 1.0 Sm Sm5 1 0.366 0.634 0.062 1.0 Cu Cu6 1 0.165 0.835 0.750 1.0 Cu Cu7 1 0.835 0.165 0.250 1.0 S S8 1 0.000 0.000 0.500 1.0 S S9 1 0.000 0.000 0.000 1.0 S S10 1 0.424 0.576 0.250 1.0 S S11 1 0.576 0.424 0.750 1.0 S S12 1 0.740 0.260 0.389 1.0 S S13 1 0.260 0.740 0.889 1.0 S S14 1 0.260 0.740 0.611 1.0 S S15 1 0.740 0.260 0.111 1.0 [/CIF]

Ba2EuRuO6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.017 _cell_length_b 6.017 _cell_length_c 6.017 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2EuRuO6 _chemical_formula_sum 'Ba2 Eu1 Ru1 O6' _cell_volume 154.028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.250 0.250 0.250 1.0 Ba Ba1 1 0.750 0.750 0.750 1.0 Eu Eu2 1 0.500 0.500 0.500 1.0 Ru Ru3 1 0.000 0.000 0.000 1.0 O O4 1 0.769 0.231 0.231 1.0 O O5 1 0.231 0.769 0.769 1.0 O O6 1 0.231 0.769 0.231 1.0 O O7 1 0.769 0.231 0.769 1.0 O O8 1 0.231 0.231 0.769 1.0 O O9 1 0.769 0.769 0.231 1.0 [/CIF]

LuAgSn

P-62m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.261 _cell_length_b 7.261 _cell_length_c 4.431 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuAgSn _chemical_formula_sum 'Lu3 Ag3 Sn3' _cell_volume 202.333 _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 Lu Lu0 1 0.000 0.432 0.000 1.0 Lu Lu1 1 0.568 0.568 0.000 1.0 Lu Lu2 1 0.432 0.000 0.000 1.0 Ag Ag3 1 0.246 0.246 0.500 1.0 Ag Ag4 1 0.754 0.000 0.500 1.0 Ag Ag5 1 0.000 0.754 0.500 1.0 Sn Sn6 1 0.333 0.667 0.500 1.0 Sn Sn7 1 0.000 0.000 0.000 1.0 Sn Sn8 1 0.667 0.333 0.500 1.0 [/CIF]

Li4Nb3Fe5O16

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.124 _cell_length_b 6.124 _cell_length_c 9.847 _cell_angle_alpha 89.579 _cell_angle_beta 89.579 _cell_angle_gamma 59.794 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Nb3Fe5O16 _chemical_formula_sum 'Li4 Nb3 Fe5 O16' _cell_volume 319.107 _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 0.671 0.671 0.900 1.0 Li Li1 1 0.005 0.005 0.002 1.0 Li Li2 1 0.012 0.012 0.492 1.0 Li Li3 1 0.336 0.336 0.383 1.0 Nb Nb4 1 0.827 0.827 0.218 1.0 Nb Nb5 1 0.664 0.169 0.715 1.0 Nb Nb6 1 0.169 0.664 0.715 1.0 Fe Fe7 1 0.824 0.340 0.213 1.0 Fe Fe8 1 0.655 0.655 0.487 1.0 Fe Fe9 1 0.340 0.824 0.213 1.0 Fe Fe10 1 0.171 0.171 0.719 1.0 Fe Fe11 1 0.323 0.323 0.003 1.0 O O12 1 0.830 0.313 0.605 1.0 O O13 1 0.516 0.516 0.327 1.0 O O14 1 0.671 0.671 0.101 1.0 O O15 1 0.997 0.997 0.308 1.0 O O16 1 0.990 0.990 0.820 1.0 O O17 1 0.313 0.830 0.605 1.0 O O18 1 0.967 0.521 0.332 1.0 O O19 1 0.521 0.967 0.332 1.0 O O20 1 0.161 0.161 0.100 1.0 O O21 1 0.839 0.839 0.605 1.0 O O22 1 0.491 0.048 0.845 1.0 O O23 1 0.048 0.491 0.845 1.0 O O24 1 0.346 0.346 0.599 1.0 O O25 1 0.670 0.156 0.097 1.0 O O26 1 0.487 0.487 0.831 1.0 O O27 1 0.156 0.670 0.097 1.0 [/CIF]

LiHoGe

P-62m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.007 _cell_length_b 7.007 _cell_length_c 4.212 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHoGe _chemical_formula_sum 'Li3 Ho3 Ge3' _cell_volume 179.098 _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 0.233 0.000 0.500 1.0 Li Li1 1 0.767 0.767 0.500 1.0 Li Li2 1 0.000 0.233 0.500 1.0 Ho Ho3 1 0.000 0.576 0.000 1.0 Ho Ho4 1 0.576 0.000 0.000 1.0 Ho Ho5 1 0.424 0.424 0.000 1.0 Ge Ge6 1 0.333 0.667 0.500 1.0 Ge Ge7 1 0.667 0.333 0.500 1.0 Ge Ge8 1 0.000 0.000 0.000 1.0 [/CIF]

ScCrO3

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.089 _cell_length_b 5.408 _cell_length_c 7.554 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCrO3 _chemical_formula_sum 'Sc4 Cr4 O12' _cell_volume 207.889 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.974 0.069 0.250 1.0 Sc Sc1 1 0.474 0.431 0.750 1.0 Sc Sc2 1 0.526 0.569 0.250 1.0 Sc Sc3 1 0.026 0.931 0.750 1.0 Cr Cr4 1 0.500 0.000 0.000 1.0 Cr Cr5 1 0.500 0.000 0.500 1.0 Cr Cr6 1 0.000 0.500 0.000 1.0 Cr Cr7 1 1.000 0.500 0.500 1.0 O O8 1 0.142 0.436 0.250 1.0 O O9 1 0.642 0.064 0.750 1.0 O O10 1 0.358 0.936 0.250 1.0 O O11 1 0.858 0.564 0.750 1.0 O O12 1 0.686 0.309 0.427 1.0 O O13 1 0.186 0.191 0.573 1.0 O O14 1 0.814 0.809 0.073 1.0 O O15 1 0.314 0.691 0.927 1.0 O O16 1 0.314 0.691 0.573 1.0 O O17 1 0.814 0.809 0.427 1.0 O O18 1 0.186 0.191 0.927 1.0 O O19 1 0.686 0.309 0.073 1.0 [/CIF]

MoW2(SeS2)2

P3m1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.234 _cell_length_b 3.234 _cell_length_c 29.653 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoW2(SeS2)2 _chemical_formula_sum 'Mo1 W2 Se2 S4' _cell_volume 268.610 _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 Mo Mo0 1 0.667 0.333 0.347 1.0 W W1 1 0.333 0.667 0.116 1.0 W W2 1 0.333 0.667 0.578 1.0 Se Se3 1 0.667 0.333 0.520 1.0 Se Se4 1 0.667 0.333 0.636 1.0 S S5 1 0.333 0.667 0.399 1.0 S S6 1 0.667 0.333 0.063 1.0 S S7 1 0.667 0.333 0.168 1.0 S S8 1 0.333 0.667 0.295 1.0 [/CIF]

Li4MnFe3(BO3)4

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.237 _cell_length_b 9.052 _cell_length_c 10.408 _cell_angle_alpha 88.833 _cell_angle_beta 89.112 _cell_angle_gamma 89.824 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4MnFe3(BO3)4 _chemical_formula_sum 'Li8 Mn2 Fe6 B8 O24' _cell_volume 493.212 _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 0.151 0.175 0.669 1.0 Li Li1 1 0.185 0.163 0.166 1.0 Li Li2 1 0.321 0.331 0.416 1.0 Li Li3 1 0.336 0.324 0.917 1.0 Li Li4 1 0.650 0.673 0.666 1.0 Li Li5 1 0.687 0.661 0.169 1.0 Li Li6 1 0.819 0.830 0.417 1.0 Li Li7 1 0.835 0.826 0.917 1.0 Mn Mn8 1 0.674 0.999 0.135 1.0 Mn Mn9 1 0.832 0.498 0.884 1.0 Fe Fe10 1 0.185 0.500 0.133 1.0 Fe Fe11 1 0.156 0.840 0.632 1.0 Fe Fe12 1 0.320 0.666 0.383 1.0 Fe Fe13 1 0.338 0.992 0.879 1.0 Fe Fe14 1 0.655 0.340 0.632 1.0 Fe Fe15 1 0.838 0.166 0.385 1.0 B B16 1 0.172 0.830 0.125 1.0 B B17 1 0.160 0.502 0.625 1.0 B B18 1 0.336 0.997 0.377 1.0 B B19 1 0.329 0.668 0.875 1.0 B B20 1 0.675 0.333 0.129 1.0 B B21 1 0.663 0.002 0.625 1.0 B B22 1 0.833 0.497 0.376 1.0 B B23 1 0.826 0.165 0.874 1.0 O O24 1 0.096 0.484 0.347 1.0 O O25 1 0.089 0.172 0.862 1.0 O O26 1 0.174 0.791 0.845 1.0 O O27 1 0.196 0.873 0.417 1.0 O O28 1 0.214 0.133 0.363 1.0 O O29 1 0.219 0.535 0.919 1.0 O O30 1 0.277 0.364 0.613 1.0 O O31 1 0.286 0.967 0.095 1.0 O O32 1 0.303 0.629 0.597 1.0 O O33 1 0.320 0.710 0.166 1.0 O O34 1 0.411 0.321 0.115 1.0 O O35 1 0.407 0.012 0.663 1.0 O O36 1 0.596 0.985 0.349 1.0 O O37 1 0.591 0.680 0.860 1.0 O O38 1 0.675 0.289 0.844 1.0 O O39 1 0.693 0.372 0.417 1.0 O O40 1 0.714 0.633 0.362 1.0 O O41 1 0.708 0.034 0.916 1.0 O O42 1 0.795 0.467 0.098 1.0 O O43 1 0.778 0.864 0.613 1.0 O O44 1 0.806 0.129 0.596 1.0 O O45 1 0.819 0.211 0.168 1.0 O O46 1 0.910 0.815 0.111 1.0 O O47 1 0.905 0.512 0.664 1.0 [/CIF]

LiTi4O6

Pm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.211 _cell_length_b 2.921 _cell_length_c 7.690 _cell_angle_alpha 90.000 _cell_angle_beta 103.332 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTi4O6 _chemical_formula_sum 'Li1 Ti4 O6' _cell_volume 113.874 _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 0.588 0.750 0.600 1.0 Ti Ti1 1 0.133 0.250 0.666 1.0 Ti Ti2 1 0.282 0.250 0.022 1.0 Ti Ti3 1 0.736 0.750 0.985 1.0 Ti Ti4 1 0.869 0.750 0.339 1.0 O O5 1 0.050 0.750 0.847 1.0 O O6 1 0.220 0.750 0.515 1.0 O O7 1 0.511 0.250 0.826 1.0 O O8 1 0.506 0.750 0.171 1.0 O O9 1 0.771 0.250 0.504 1.0 O O10 1 0.959 0.250 0.158 1.0 [/CIF]

Na9Ca10Nb2P3(S5O24)3

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.222 _cell_length_b 9.186 _cell_length_c 23.908 _cell_angle_alpha 89.743 _cell_angle_beta 90.050 _cell_angle_gamma 119.938 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na9Ca10Nb2P3(S5O24)3 _chemical_formula_sum 'Na9 Ca10 Nb2 P3 S15 O72' _cell_volume 1755.082 _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 0.666 0.971 0.589 1.0 Na Na1 1 0.304 0.971 0.089 1.0 Na Na2 1 0.331 0.045 0.411 1.0 Na Na3 1 0.010 0.014 0.503 1.0 Na Na4 1 0.985 0.002 0.003 1.0 Na Na5 1 0.670 0.322 0.830 1.0 Na Na6 1 0.658 0.335 0.329 1.0 Na Na7 1 0.332 0.658 0.162 1.0 Na Na8 1 0.322 0.654 0.661 1.0 Ca Ca9 1 0.000 0.004 0.348 1.0 Ca Ca10 1 0.996 0.002 0.849 1.0 Ca Ca11 1 0.002 0.999 0.656 1.0 Ca Ca12 1 0.999 0.998 0.156 1.0 Ca Ca13 1 0.665 0.333 0.685 1.0 Ca Ca14 1 0.665 0.331 0.185 1.0 Ca Ca15 1 0.673 0.339 0.980 1.0 Ca Ca16 1 0.670 0.349 0.481 1.0 Ca Ca17 1 0.332 0.658 0.018 1.0 Ca Ca18 1 0.325 0.650 0.518 1.0 Nb Nb19 1 0.333 0.661 0.315 1.0 Nb Nb20 1 0.340 0.673 0.815 1.0 P P21 1 0.306 0.996 0.254 1.0 P P22 1 0.696 1.000 0.751 1.0 P P23 1 0.334 0.371 0.415 1.0 S S24 1 0.691 0.698 0.254 1.0 S S25 1 0.007 0.311 0.253 1.0 S S26 1 0.302 0.310 0.754 1.0 S S27 1 0.009 0.699 0.754 1.0 S S28 1 0.961 0.329 0.584 1.0 S S29 1 0.368 0.034 0.581 1.0 S S30 1 0.671 0.640 0.584 1.0 S S31 1 0.968 0.637 0.083 1.0 S S32 1 0.667 0.035 0.083 1.0 S S33 1 0.367 0.329 0.084 1.0 S S34 1 0.621 0.664 0.914 1.0 S S35 1 0.045 0.379 0.914 1.0 S S36 1 0.334 0.956 0.915 1.0 S S37 1 0.619 0.953 0.415 1.0 S S38 1 0.047 0.666 0.414 1.0 O O39 1 0.218 0.013 0.306 1.0 O O40 1 0.792 0.780 0.303 1.0 O O41 1 0.983 0.208 0.302 1.0 O O42 1 0.222 0.205 0.803 1.0 O O43 1 0.989 0.782 0.803 1.0 O O44 1 0.805 0.015 0.800 1.0 O O45 1 0.747 0.956 0.695 1.0 O O46 1 0.203 0.246 0.703 1.0 O O47 1 0.046 0.798 0.703 1.0 O O48 1 0.756 0.798 0.203 1.0 O O49 1 0.041 0.244 0.202 1.0 O O50 1 0.205 0.957 0.199 1.0 O O51 1 0.877 0.342 0.635 1.0 O O52 1 0.474 0.125 0.630 1.0 O O53 1 0.657 0.542 0.635 1.0 O O54 1 0.885 0.540 0.134 1.0 O O55 1 0.649 0.118 0.133 1.0 O O56 1 0.465 0.344 0.134 1.0 O O57 1 0.451 0.313 0.033 1.0 O O58 1 0.873 0.554 0.032 1.0 O O59 1 0.683 0.133 0.031 1.0 O O60 1 0.444 0.127 0.528 1.0 O O61 1 0.682 0.558 0.533 1.0 O O62 1 0.862 0.314 0.533 1.0 O O63 1 0.543 0.679 0.965 1.0 O O64 1 0.134 0.457 0.965 1.0 O O65 1 0.321 0.866 0.967 1.0 O O66 1 0.545 0.865 0.468 1.0 O O67 1 0.322 0.456 0.467 1.0 O O68 1 0.144 0.687 0.464 1.0 O O69 1 0.145 0.656 0.363 1.0 O O70 1 0.507 0.852 0.366 1.0 O O71 1 0.338 0.488 0.362 1.0 O O72 1 0.147 0.487 0.864 1.0 O O73 1 0.342 0.850 0.866 1.0 O O74 1 0.511 0.657 0.864 1.0 O O75 1 0.033 0.819 0.407 1.0 O O76 1 0.787 0.975 0.408 1.0 O O77 1 0.180 0.193 0.410 1.0 O O78 1 0.027 0.211 0.909 1.0 O O79 1 0.185 0.972 0.908 1.0 O O80 1 0.788 0.813 0.908 1.0 O O81 1 0.970 0.170 0.587 1.0 O O82 1 0.198 0.013 0.586 1.0 O O83 1 0.822 0.813 0.586 1.0 O O84 1 0.990 0.811 0.086 1.0 O O85 1 0.814 0.011 0.087 1.0 O O86 1 0.200 0.169 0.087 1.0 O O87 1 0.657 0.142 0.749 1.0 O O88 1 0.474 0.342 0.748 1.0 O O89 1 0.865 0.528 0.749 1.0 O O90 1 0.664 0.527 0.249 1.0 O O91 1 0.868 0.344 0.247 1.0 O O92 1 0.485 0.142 0.249 1.0 O O93 1 0.627 0.507 0.912 1.0 O O94 1 0.879 0.370 0.911 1.0 O O95 1 0.491 0.120 0.912 1.0 O O96 1 0.621 0.117 0.413 1.0 O O97 1 0.494 0.357 0.410 1.0 O O98 1 0.882 0.512 0.413 1.0 O O99 1 0.343 0.476 0.081 1.0 O O100 1 0.142 0.662 0.081 1.0 O O101 1 0.507 0.868 0.080 1.0 O O102 1 0.360 0.867 0.580 1.0 O O103 1 0.521 0.665 0.582 1.0 O O104 1 0.131 0.477 0.582 1.0 O O105 1 0.322 0.827 0.267 1.0 O O106 1 0.516 0.681 0.263 1.0 O O107 1 0.167 0.485 0.262 1.0 O O108 1 0.317 0.485 0.764 1.0 O O109 1 0.166 0.681 0.764 1.0 O O110 1 0.510 0.830 0.767 1.0 [/CIF]

Mn6AgP7O24

P2_1/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.438 _cell_length_b 6.656 _cell_length_c 27.126 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 107.454 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn6AgP7O24 _chemical_formula_sum 'Mn12 Ag2 P14 O48' _cell_volume 936.697 _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 0.812 0.314 0.455 1.0 Mn Mn1 1 0.188 0.686 0.955 1.0 Mn Mn2 1 0.812 0.314 0.045 1.0 Mn Mn3 1 0.188 0.686 0.545 1.0 Mn Mn4 1 0.794 0.914 0.598 1.0 Mn Mn5 1 0.206 0.086 0.098 1.0 Mn Mn6 1 0.128 0.279 0.817 1.0 Mn Mn7 1 0.206 0.086 0.402 1.0 Mn Mn8 1 0.872 0.721 0.183 1.0 Mn Mn9 1 0.128 0.279 0.683 1.0 Mn Mn10 1 0.794 0.914 0.902 1.0 Mn Mn11 1 0.872 0.721 0.317 1.0 Ag Ag12 1 0.774 0.587 0.750 1.0 Ag Ag13 1 0.226 0.413 0.250 1.0 P P14 1 0.315 0.618 0.109 1.0 P P15 1 0.685 0.382 0.609 1.0 P P16 1 0.685 0.382 0.891 1.0 P P17 1 0.315 0.618 0.391 1.0 P P18 1 0.251 0.809 0.832 1.0 P P19 1 0.749 0.191 0.332 1.0 P P20 1 0.749 0.191 0.168 1.0 P P21 1 0.251 0.809 0.668 1.0 P P22 1 0.452 0.913 0.250 1.0 P P23 1 0.548 0.087 0.750 1.0 P P24 1 0.706 0.795 0.024 1.0 P P25 1 0.294 0.205 0.976 1.0 P P26 1 0.706 0.795 0.476 1.0 P P27 1 0.294 0.205 0.524 1.0 O O28 1 0.852 0.630 0.023 1.0 O O29 1 0.148 0.370 0.523 1.0 O O30 1 0.148 0.370 0.977 1.0 O O31 1 0.852 0.630 0.477 1.0 O O32 1 0.590 0.825 0.974 1.0 O O33 1 0.410 0.175 0.474 1.0 O O34 1 0.410 0.175 0.026 1.0 O O35 1 0.590 0.825 0.526 1.0 O O36 1 0.869 0.003 0.048 1.0 O O37 1 0.131 0.997 0.548 1.0 O O38 1 0.131 0.997 0.952 1.0 O O39 1 0.869 0.003 0.452 1.0 O O40 1 0.450 0.713 0.057 1.0 O O41 1 0.550 0.287 0.557 1.0 O O42 1 0.141 0.397 0.095 1.0 O O43 1 0.450 0.713 0.443 1.0 O O44 1 0.836 0.201 0.750 1.0 O O45 1 0.164 0.799 0.250 1.0 O O46 1 0.370 0.227 0.750 1.0 O O47 1 0.630 0.773 0.250 1.0 O O48 1 0.496 0.934 0.704 1.0 O O49 1 0.504 0.066 0.204 1.0 O O50 1 0.504 0.066 0.296 1.0 O O51 1 0.496 0.934 0.796 1.0 O O52 1 0.514 0.614 0.147 1.0 O O53 1 0.486 0.386 0.647 1.0 O O54 1 0.486 0.386 0.853 1.0 O O55 1 0.514 0.614 0.353 1.0 O O56 1 0.071 0.948 0.665 1.0 O O57 1 0.929 0.052 0.165 1.0 O O58 1 0.929 0.052 0.335 1.0 O O59 1 0.071 0.948 0.835 1.0 O O60 1 0.391 0.793 0.620 1.0 O O61 1 0.609 0.207 0.120 1.0 O O62 1 0.609 0.207 0.380 1.0 O O63 1 0.391 0.793 0.880 1.0 O O64 1 0.123 0.600 0.694 1.0 O O65 1 0.877 0.400 0.194 1.0 O O66 1 0.877 0.400 0.306 1.0 O O67 1 0.123 0.600 0.806 1.0 O O68 1 0.154 0.766 0.123 1.0 O O69 1 0.846 0.234 0.623 1.0 O O70 1 0.846 0.234 0.877 1.0 O O71 1 0.154 0.766 0.377 1.0 O O72 1 0.141 0.397 0.405 1.0 O O73 1 0.859 0.603 0.905 1.0 O O74 1 0.859 0.603 0.595 1.0 O O75 1 0.550 0.287 0.943 1.0 [/CIF]

YbAgSn

P-3m1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.713 _cell_length_b 4.713 _cell_length_c 8.308 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbAgSn _chemical_formula_sum 'Yb2 Ag2 Sn2' _cell_volume 159.849 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.000 0.000 0.285 1.0 Yb Yb1 1 0.000 0.000 0.715 1.0 Ag Ag2 1 0.667 0.333 0.468 1.0 Ag Ag3 1 0.333 0.667 0.532 1.0 Sn Sn4 1 0.333 0.667 0.924 1.0 Sn Sn5 1 0.667 0.333 0.076 1.0 [/CIF]

SbCN2OF3

Pca2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.312 _cell_length_b 9.660 _cell_length_c 7.526 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbCN2OF3 _chemical_formula_sum 'Sb4 C4 N8 O4 F12' _cell_volume 604.333 _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 Sb Sb0 1 0.906 0.892 0.513 1.0 Sb Sb1 1 0.094 0.108 0.013 1.0 Sb Sb2 1 0.594 0.892 0.013 1.0 Sb Sb3 1 0.406 0.108 0.513 1.0 C C4 1 0.045 0.715 0.129 1.0 C C5 1 0.955 0.285 0.629 1.0 C C6 1 0.455 0.715 0.629 1.0 C C7 1 0.545 0.285 0.129 1.0 N N8 1 0.631 0.403 0.171 1.0 N N9 1 0.369 0.597 0.671 1.0 N N10 1 0.869 0.403 0.671 1.0 N N11 1 0.131 0.597 0.171 1.0 N N12 1 0.548 0.400 0.020 1.0 N N13 1 0.452 0.600 0.520 1.0 N N14 1 0.952 0.400 0.520 1.0 N N15 1 0.048 0.600 0.020 1.0 O O16 1 0.999 0.169 0.663 1.0 O O17 1 0.001 0.831 0.163 1.0 O O18 1 0.501 0.169 0.163 1.0 O O19 1 0.499 0.831 0.663 1.0 F F20 1 0.132 0.304 0.983 1.0 F F21 1 0.868 0.696 0.483 1.0 F F22 1 0.368 0.304 0.483 1.0 F F23 1 0.632 0.696 0.983 1.0 F F24 1 0.856 0.878 0.769 1.0 F F25 1 0.144 0.122 0.269 1.0 F F26 1 0.644 0.878 0.269 1.0 F F27 1 0.356 0.122 0.769 1.0 F F28 1 0.633 0.143 0.569 1.0 F F29 1 0.367 0.857 0.069 1.0 F F30 1 0.867 0.143 0.069 1.0 F F31 1 0.133 0.857 0.569 1.0 [/CIF]

LaHfMg6

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.212 _cell_length_b 6.622 _cell_length_c 6.622 _cell_angle_alpha 119.868 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHfMg6 _chemical_formula_sum 'La1 Hf1 Mg6' _cell_volume 198.224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.500 0.665 0.335 1.0 La La1 1 0.000 0.828 0.172 1.0 Mg Mg2 1 1.000 0.826 0.658 1.0 Mg Mg3 1 0.000 0.342 0.174 1.0 Mg Mg4 1 0.000 0.335 0.665 1.0 Mg Mg5 1 0.500 0.662 0.824 1.0 Mg Mg6 1 0.500 0.176 0.338 1.0 Mg Mg7 1 0.500 0.166 0.834 1.0 [/CIF]

LiVF5

P4/n

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.782 _cell_length_b 6.782 _cell_length_c 4.600 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVF5 _chemical_formula_sum 'Li2 V2 F10' _cell_volume 211.559 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.500 1.0 Li Li1 1 0.500 0.500 0.500 1.0 V V2 1 0.500 0.000 0.621 1.0 V V3 1 0.000 0.500 0.379 1.0 F F4 1 0.500 0.000 0.241 1.0 F F5 1 0.236 0.038 0.716 1.0 F F6 1 0.962 0.236 0.284 1.0 F F7 1 0.538 0.264 0.716 1.0 F F8 1 0.264 0.462 0.284 1.0 F F9 1 0.000 0.500 0.759 1.0 F F10 1 0.736 0.538 0.284 1.0 F F11 1 0.462 0.736 0.716 1.0 F F12 1 0.038 0.764 0.284 1.0 F F13 1 0.764 0.962 0.716 1.0 [/CIF]

CaMnB2O5

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.552 _cell_length_b 5.736 _cell_length_c 12.537 _cell_angle_alpha 77.434 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMnB2O5 _chemical_formula_sum 'Ca8 Mn8 B16 O40' _cell_volume 810.891 _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 Ca Ca0 1 0.881 0.874 0.092 1.0 Ca Ca1 1 0.619 0.374 0.092 1.0 Ca Ca2 1 0.381 0.626 0.908 1.0 Ca Ca3 1 0.119 0.126 0.908 1.0 Ca Ca4 1 0.872 0.854 0.587 1.0 Ca Ca5 1 0.628 0.354 0.587 1.0 Ca Ca6 1 0.128 0.146 0.413 1.0 Ca Ca7 1 0.372 0.646 0.413 1.0 Mn Mn8 1 0.128 0.755 0.236 1.0 Mn Mn9 1 0.628 0.750 0.262 1.0 Mn Mn10 1 0.372 0.255 0.236 1.0 Mn Mn11 1 0.872 0.245 0.764 1.0 Mn Mn12 1 0.372 0.250 0.738 1.0 Mn Mn13 1 0.628 0.745 0.764 1.0 Mn Mn14 1 0.872 0.250 0.262 1.0 Mn Mn15 1 0.128 0.750 0.738 1.0 B B16 1 0.875 0.370 0.991 1.0 B B17 1 0.881 0.352 0.489 1.0 B B18 1 0.119 0.648 0.511 1.0 B B19 1 0.876 0.700 0.327 1.0 B B20 1 0.381 0.148 0.511 1.0 B B21 1 0.625 0.870 0.991 1.0 B B22 1 0.116 0.293 0.172 1.0 B B23 1 0.624 0.200 0.327 1.0 B B24 1 0.384 0.793 0.172 1.0 B B25 1 0.616 0.207 0.828 1.0 B B26 1 0.619 0.852 0.489 1.0 B B27 1 0.125 0.630 0.009 1.0 B B28 1 0.376 0.800 0.673 1.0 B B29 1 0.884 0.707 0.828 1.0 B B30 1 0.375 0.130 0.009 1.0 B B31 1 0.124 0.300 0.673 1.0 O O32 1 0.087 0.800 0.062 1.0 O O33 1 0.946 0.605 0.259 1.0 O O34 1 0.666 0.777 0.591 1.0 O O35 1 0.054 0.395 0.741 1.0 O O36 1 0.677 0.808 0.091 1.0 O O37 1 0.310 0.896 0.234 1.0 O O38 1 0.112 0.381 0.057 1.0 O O39 1 0.166 0.723 0.409 1.0 O O40 1 0.446 0.895 0.741 1.0 O O41 1 0.195 0.111 0.715 1.0 O O42 1 0.177 0.692 0.909 1.0 O O43 1 0.810 0.604 0.766 1.0 O O44 1 0.074 0.808 0.566 1.0 O O45 1 0.426 0.308 0.566 1.0 O O46 1 0.823 0.308 0.091 1.0 O O47 1 0.305 0.611 0.715 1.0 O O48 1 0.834 0.277 0.591 1.0 O O49 1 0.888 0.619 0.943 1.0 O O50 1 0.046 0.107 0.222 1.0 O O51 1 0.695 0.389 0.285 1.0 O O52 1 0.690 0.104 0.766 1.0 O O53 1 0.190 0.396 0.234 1.0 O O54 1 0.574 0.692 0.434 1.0 O O55 1 0.546 0.393 0.778 1.0 O O56 1 0.805 0.889 0.285 1.0 O O57 1 0.627 0.102 0.442 1.0 O O58 1 0.388 0.881 0.057 1.0 O O59 1 0.954 0.893 0.778 1.0 O O60 1 0.373 0.898 0.558 1.0 O O61 1 0.454 0.607 0.222 1.0 O O62 1 0.913 0.200 0.938 1.0 O O63 1 0.554 0.105 0.259 1.0 O O64 1 0.334 0.223 0.409 1.0 O O65 1 0.873 0.602 0.442 1.0 O O66 1 0.612 0.119 0.943 1.0 O O67 1 0.587 0.700 0.938 1.0 O O68 1 0.413 0.300 0.062 1.0 O O69 1 0.127 0.398 0.558 1.0 O O70 1 0.323 0.192 0.909 1.0 O O71 1 0.926 0.192 0.434 1.0 [/CIF]

CsFeBP3O11

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.533 _cell_length_b 8.720 _cell_length_c 12.984 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsFeBP3O11 _chemical_formula_sum 'Cs4 Fe4 B4 P12 O44' _cell_volume 966.103 _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 0.358 0.653 0.750 1.0 Cs Cs1 1 0.142 0.153 0.750 1.0 Cs Cs2 1 0.642 0.347 0.250 1.0 Cs Cs3 1 0.858 0.847 0.250 1.0 Fe Fe4 1 0.500 0.000 0.500 1.0 Fe Fe5 1 0.000 0.500 0.000 1.0 Fe Fe6 1 0.500 0.000 0.000 1.0 Fe Fe7 1 0.000 0.500 0.500 1.0 B B8 1 0.672 0.317 0.750 1.0 B B9 1 0.828 0.817 0.750 1.0 B B10 1 0.328 0.683 0.250 1.0 B B11 1 0.172 0.183 0.250 1.0 P P12 1 0.565 0.016 0.750 1.0 P P13 1 0.935 0.516 0.750 1.0 P P14 1 0.435 0.984 0.250 1.0 P P15 1 0.065 0.484 0.250 1.0 P P16 1 0.382 0.627 0.457 1.0 P P17 1 0.118 0.127 0.043 1.0 P P18 1 0.618 0.373 0.957 1.0 P P19 1 0.882 0.873 0.543 1.0 P P20 1 0.618 0.373 0.543 1.0 P P21 1 0.882 0.873 0.957 1.0 P P22 1 0.382 0.627 0.043 1.0 P P23 1 0.118 0.127 0.457 1.0 O O24 1 0.664 0.866 0.750 1.0 O O25 1 0.836 0.366 0.750 1.0 O O26 1 0.336 0.134 0.250 1.0 O O27 1 0.164 0.634 0.250 1.0 O O28 1 0.686 0.149 0.750 1.0 O O29 1 0.814 0.649 0.750 1.0 O O30 1 0.314 0.851 0.250 1.0 O O31 1 0.186 0.351 0.250 1.0 O O32 1 0.500 0.500 0.500 1.0 O O33 1 0.000 0.000 0.000 1.0 O O34 1 0.500 0.500 0.000 1.0 O O35 1 0.000 0.000 0.500 1.0 O O36 1 0.420 0.625 0.339 1.0 O O37 1 0.080 0.125 0.161 1.0 O O38 1 0.580 0.375 0.839 1.0 O O39 1 0.920 0.875 0.661 1.0 O O40 1 0.580 0.375 0.661 1.0 O O41 1 0.920 0.875 0.839 1.0 O O42 1 0.420 0.625 0.161 1.0 O O43 1 0.080 0.125 0.339 1.0 O O44 1 0.460 0.018 0.654 1.0 O O45 1 0.040 0.518 0.846 1.0 O O46 1 0.540 0.982 0.154 1.0 O O47 1 0.960 0.482 0.346 1.0 O O48 1 0.540 0.982 0.346 1.0 O O49 1 0.960 0.482 0.154 1.0 O O50 1 0.460 0.018 0.846 1.0 O O51 1 0.040 0.518 0.654 1.0 O O52 1 0.425 0.776 0.509 1.0 O O53 1 0.075 0.276 0.991 1.0 O O54 1 0.575 0.224 0.009 1.0 O O55 1 0.925 0.724 0.491 1.0 O O56 1 0.575 0.224 0.491 1.0 O O57 1 0.925 0.724 0.009 1.0 O O58 1 0.425 0.776 0.991 1.0 O O59 1 0.075 0.276 0.509 1.0 O O60 1 0.219 0.570 0.480 1.0 O O61 1 0.281 0.070 0.020 1.0 O O62 1 0.781 0.430 0.980 1.0 O O63 1 0.719 0.930 0.520 1.0 O O64 1 0.781 0.430 0.520 1.0 O O65 1 0.719 0.930 0.980 1.0 O O66 1 0.219 0.570 0.020 1.0 O O67 1 0.281 0.070 0.480 1.0 [/CIF]

K8MgCo2(Mo4O15)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.346 _cell_length_b 10.294 _cell_length_c 8.731 _cell_angle_alpha 89.889 _cell_angle_beta 90.200 _cell_angle_gamma 120.067 _symmetry_Int_Tables_number 1 _chemical_formula_structural K8MgCo2(Mo4O15)2 _chemical_formula_sum 'K8 Mg1 Co2 Mo8 O30' _cell_volume 804.742 _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 0.098 0.682 0.138 1.0 K K1 1 0.586 0.904 0.140 1.0 K K2 1 0.427 0.108 0.849 1.0 K K3 1 0.999 0.000 0.983 1.0 K K4 1 0.892 0.320 0.849 1.0 K K5 1 0.680 0.573 0.849 1.0 K K6 1 0.318 0.414 0.139 1.0 K K7 1 0.997 0.001 0.642 1.0 Mg Mg8 1 0.005 0.999 0.317 1.0 Co Co9 1 0.333 0.666 0.463 1.0 Co Co10 1 0.667 0.334 0.493 1.0 Mo Mo11 1 0.989 0.311 0.372 1.0 Mo Mo12 1 0.011 0.682 0.627 1.0 Mo Mo13 1 0.324 0.010 0.372 1.0 Mo Mo14 1 0.667 0.334 0.145 1.0 Mo Mo15 1 0.667 0.989 0.629 1.0 Mo Mo16 1 0.333 0.666 0.829 1.0 Mo Mo17 1 0.688 0.678 0.373 1.0 Mo Mo18 1 0.320 0.330 0.627 1.0 O O19 1 0.483 0.820 0.643 1.0 O O20 1 0.676 0.498 0.337 1.0 O O21 1 0.762 0.987 0.458 1.0 O O22 1 0.506 0.655 0.338 1.0 O O23 1 0.179 0.512 0.921 1.0 O O24 1 0.149 0.493 0.337 1.0 O O25 1 0.282 0.010 0.567 1.0 O O26 1 0.345 0.849 0.338 1.0 O O27 1 0.514 0.343 0.053 1.0 O O28 1 0.849 0.496 0.627 1.0 O O29 1 0.336 0.515 0.642 1.0 O O30 1 0.822 0.325 0.336 1.0 O O31 1 0.990 0.270 0.569 1.0 O O32 1 0.730 0.720 0.569 1.0 O O33 1 0.333 0.820 0.922 1.0 O O34 1 0.829 0.487 0.053 1.0 O O35 1 0.183 0.002 0.233 1.0 O O36 1 0.013 0.782 0.457 1.0 O O37 1 0.658 0.171 0.053 1.0 O O38 1 0.779 0.002 0.792 1.0 O O39 1 0.998 0.175 0.237 1.0 O O40 1 0.505 0.178 0.336 1.0 O O41 1 0.505 0.353 0.627 1.0 O O42 1 0.178 0.664 0.642 1.0 O O43 1 0.220 0.232 0.457 1.0 O O44 1 0.646 0.153 0.629 1.0 O O45 1 0.822 0.822 0.237 1.0 O O46 1 0.998 0.778 0.792 1.0 O O47 1 0.486 0.666 0.922 1.0 O O48 1 0.224 0.220 0.792 1.0 [/CIF]

Sr2Pr2MnCuO8

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.044 _cell_length_b 7.044 _cell_length_c 16.175 _cell_angle_alpha 73.420 _cell_angle_beta 73.420 _cell_angle_gamma 31.369 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Pr2MnCuO8 _chemical_formula_sum 'Sr4 Pr4 Mn2 Cu2 O16' _cell_volume 398.981 _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 0.365 0.365 0.259 1.0 Sr Sr1 1 0.641 0.641 0.208 1.0 Sr Sr2 1 0.359 0.359 0.792 1.0 Sr Sr3 1 0.635 0.635 0.741 1.0 Pr Pr4 1 0.826 0.826 0.552 1.0 Pr Pr5 1 0.642 0.642 0.969 1.0 Pr Pr6 1 0.174 0.174 0.448 1.0 Pr Pr7 1 0.358 0.358 0.031 1.0 Mn Mn8 1 0.002 0.002 0.639 1.0 Mn Mn9 1 0.998 0.998 0.361 1.0 Cu Cu10 1 0.001 0.001 0.882 1.0 Cu Cu11 1 0.999 0.999 0.118 1.0 O O12 1 0.166 0.166 0.855 1.0 O O13 1 0.225 0.225 0.581 1.0 O O14 1 0.166 0.166 0.307 1.0 O O15 1 0.173 0.173 0.067 1.0 O O16 1 0.499 0.499 0.889 1.0 O O17 1 0.529 0.529 0.632 1.0 O O18 1 0.471 0.471 0.368 1.0 O O19 1 0.501 0.501 0.111 1.0 O O20 1 0.834 0.834 0.693 1.0 O O21 1 0.775 0.775 0.419 1.0 O O22 1 0.834 0.834 0.145 1.0 O O23 1 0.827 0.827 0.933 1.0 O O24 1 0.011 0.011 0.757 1.0 O O25 1 0.000 0.000 0.500 1.0 O O26 1 0.989 0.989 0.243 1.0 O O27 1 0.000 0.000 0.000 1.0 [/CIF]

Sm2Ti2O5

Imma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.684 _cell_length_b 8.684 _cell_length_c 8.684 _cell_angle_alpha 143.756 _cell_angle_beta 142.544 _cell_angle_gamma 53.107 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Ti2O5 _chemical_formula_sum 'Sm4 Ti4 O10' _cell_volume 233.984 _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 0.153 0.135 0.018 1.0 Sm Sm1 1 0.847 0.865 0.982 1.0 Sm Sm2 1 0.616 0.635 0.982 1.0 Sm Sm3 1 0.384 0.365 0.018 1.0 Ti Ti4 1 0.000 0.500 0.500 1.0 Ti Ti5 1 0.500 0.000 0.500 1.0 Ti Ti6 1 0.201 0.750 0.451 1.0 Ti Ti7 1 0.799 0.250 0.549 1.0 O O8 1 0.717 0.717 0.500 1.0 O O9 1 0.283 0.783 0.000 1.0 O O10 1 0.717 0.217 0.000 1.0 O O11 1 0.283 0.283 0.500 1.0 O O12 1 0.030 0.625 0.404 1.0 O O13 1 0.970 0.375 0.596 1.0 O O14 1 0.721 0.125 0.596 1.0 O O15 1 0.279 0.875 0.404 1.0 O O16 1 0.500 0.500 0.500 1.0 O O17 1 0.500 0.000 0.000 1.0 [/CIF]

KVP2O7

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.259 _cell_length_b 7.502 _cell_length_c 8.339 _cell_angle_alpha 73.117 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KVP2O7 _chemical_formula_sum 'K4 V4 P8 O28' _cell_volume 614.138 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.177 0.176 0.441 1.0 K K1 1 0.823 0.824 0.559 1.0 K K2 1 0.323 0.176 0.941 1.0 K K3 1 0.677 0.824 0.059 1.0 V V4 1 0.600 0.237 0.240 1.0 V V5 1 0.100 0.763 0.260 1.0 V V6 1 0.400 0.763 0.760 1.0 V V7 1 0.900 0.237 0.740 1.0 P P8 1 0.901 0.132 0.171 1.0 P P9 1 0.599 0.132 0.671 1.0 P P10 1 0.099 0.868 0.829 1.0 P P11 1 0.401 0.868 0.329 1.0 P P12 1 0.864 0.441 0.308 1.0 P P13 1 0.636 0.441 0.808 1.0 P P14 1 0.136 0.559 0.692 1.0 P P15 1 0.364 0.559 0.192 1.0 O O16 1 0.938 0.337 0.186 1.0 O O17 1 0.438 0.663 0.314 1.0 O O18 1 0.062 0.663 0.814 1.0 O O19 1 0.562 0.337 0.686 1.0 O O20 1 0.764 0.080 0.247 1.0 O O21 1 0.264 0.920 0.253 1.0 O O22 1 0.236 0.920 0.753 1.0 O O23 1 0.736 0.080 0.747 1.0 O O24 1 0.424 0.364 0.235 1.0 O O25 1 0.924 0.636 0.265 1.0 O O26 1 0.576 0.636 0.765 1.0 O O27 1 0.076 0.364 0.735 1.0 O O28 1 0.719 0.455 0.259 1.0 O O29 1 0.219 0.545 0.241 1.0 O O30 1 0.281 0.545 0.741 1.0 O O31 1 0.781 0.455 0.759 1.0 O O32 1 0.906 0.141 0.988 1.0 O O33 1 0.406 0.859 0.512 1.0 O O34 1 0.094 0.859 0.012 1.0 O O35 1 0.594 0.141 0.488 1.0 O O36 1 0.892 0.320 0.486 1.0 O O37 1 0.392 0.680 0.014 1.0 O O38 1 0.108 0.680 0.514 1.0 O O39 1 0.608 0.320 0.986 1.0 O O40 1 0.998 0.001 0.721 1.0 O O41 1 0.498 0.999 0.779 1.0 O O42 1 0.002 0.999 0.279 1.0 O O43 1 0.502 0.001 0.221 1.0 [/CIF]

Cr3(CoO6)2

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.016 _cell_length_b 8.754 _cell_length_c 15.132 _cell_angle_alpha 55.306 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3(CoO6)2 _chemical_formula_sum 'Cr12 Co8 O48' _cell_volume 981.952 _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 Cr Cr0 1 0.753 0.549 0.492 1.0 Cr Cr1 1 0.623 0.258 0.852 1.0 Cr Cr2 1 0.884 0.973 0.142 1.0 Cr Cr3 1 0.123 0.742 0.648 1.0 Cr Cr4 1 0.384 0.027 0.358 1.0 Cr Cr5 1 0.253 0.451 0.008 1.0 Cr Cr6 1 0.747 0.549 0.992 1.0 Cr Cr7 1 0.616 0.973 0.642 1.0 Cr Cr8 1 0.877 0.258 0.352 1.0 Cr Cr9 1 0.116 0.027 0.858 1.0 Cr Cr10 1 0.377 0.742 0.148 1.0 Cr Cr11 1 0.247 0.451 0.508 1.0 Co Co12 1 0.975 0.364 0.885 1.0 Co Co13 1 0.475 0.636 0.615 1.0 Co Co14 1 0.031 0.875 0.380 1.0 Co Co15 1 0.531 0.125 0.120 1.0 Co Co16 1 0.469 0.875 0.880 1.0 Co Co17 1 0.969 0.125 0.620 1.0 Co Co18 1 0.525 0.364 0.385 1.0 Co Co19 1 0.025 0.636 0.115 1.0 O O20 1 0.128 0.624 0.443 1.0 O O21 1 0.113 0.165 0.901 1.0 O O22 1 0.330 0.456 0.604 1.0 O O23 1 0.422 0.882 0.185 1.0 O O24 1 0.630 0.530 0.581 1.0 O O25 1 0.812 0.290 0.843 1.0 O O26 1 0.575 0.160 0.979 1.0 O O27 1 0.997 0.887 0.246 1.0 O O28 1 0.710 0.992 0.177 1.0 O O29 1 0.845 0.752 0.436 1.0 O O30 1 0.537 0.459 0.774 1.0 O O31 1 0.037 0.541 0.726 1.0 O O32 1 0.938 0.186 0.044 1.0 O O33 1 0.438 0.814 0.456 1.0 O O34 1 0.345 0.248 0.064 1.0 O O35 1 0.210 0.008 0.323 1.0 O O36 1 0.075 0.840 0.521 1.0 O O37 1 0.497 0.113 0.254 1.0 O O38 1 0.312 0.710 0.657 1.0 O O39 1 0.130 0.470 0.919 1.0 O O40 1 0.830 0.544 0.896 1.0 O O41 1 0.613 0.835 0.599 1.0 O O42 1 0.922 0.118 0.315 1.0 O O43 1 0.628 0.376 0.057 1.0 O O44 1 0.372 0.624 0.943 1.0 O O45 1 0.078 0.882 0.685 1.0 O O46 1 0.387 0.165 0.401 1.0 O O47 1 0.170 0.456 0.104 1.0 O O48 1 0.870 0.530 0.081 1.0 O O49 1 0.688 0.290 0.343 1.0 O O50 1 0.503 0.887 0.746 1.0 O O51 1 0.925 0.160 0.479 1.0 O O52 1 0.790 0.992 0.677 1.0 O O53 1 0.655 0.752 0.936 1.0 O O54 1 0.562 0.186 0.544 1.0 O O55 1 0.062 0.814 0.956 1.0 O O56 1 0.963 0.459 0.274 1.0 O O57 1 0.463 0.541 0.226 1.0 O O58 1 0.155 0.248 0.564 1.0 O O59 1 0.290 0.008 0.823 1.0 O O60 1 0.003 0.113 0.754 1.0 O O61 1 0.425 0.840 0.021 1.0 O O62 1 0.188 0.710 0.157 1.0 O O63 1 0.370 0.470 0.419 1.0 O O64 1 0.578 0.118 0.815 1.0 O O65 1 0.670 0.544 0.396 1.0 O O66 1 0.887 0.835 0.099 1.0 O O67 1 0.872 0.376 0.557 1.0 [/CIF]

MgSiO3

Pna2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.870 _cell_length_b 10.133 _cell_length_c 10.956 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSiO3 _chemical_formula_sum 'Mg8 Si8 O24' _cell_volume 540.679 _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 Mg Mg0 1 0.287 0.973 0.466 1.0 Mg Mg1 1 0.651 0.256 0.027 1.0 Mg Mg2 1 0.849 0.756 0.527 1.0 Mg Mg3 1 0.151 0.256 0.473 1.0 Mg Mg4 1 0.713 0.473 0.534 1.0 Mg Mg5 1 0.213 0.473 0.966 1.0 Mg Mg6 1 0.787 0.973 0.034 1.0 Mg Mg7 1 0.349 0.756 0.973 1.0 Si Si8 1 0.571 0.259 0.329 1.0 Si Si9 1 0.071 0.259 0.171 1.0 Si Si10 1 0.892 0.176 0.667 1.0 Si Si11 1 0.392 0.176 0.833 1.0 Si Si12 1 0.608 0.676 0.167 1.0 Si Si13 1 0.429 0.759 0.671 1.0 Si Si14 1 0.929 0.759 0.829 1.0 Si Si15 1 0.108 0.676 0.333 1.0 O O16 1 0.413 0.278 0.190 1.0 O O17 1 0.470 0.371 0.424 1.0 O O18 1 0.925 0.327 0.610 1.0 O O19 1 0.432 0.652 0.295 1.0 O O20 1 0.587 0.778 0.810 1.0 O O21 1 0.932 0.652 0.205 1.0 O O22 1 0.939 0.125 0.120 1.0 O O23 1 0.439 0.125 0.380 1.0 O O24 1 0.970 0.371 0.076 1.0 O O25 1 0.568 0.152 0.705 1.0 O O26 1 0.030 0.871 0.924 1.0 O O27 1 0.087 0.778 0.690 1.0 O O28 1 0.425 0.327 0.890 1.0 O O29 1 0.061 0.625 0.880 1.0 O O30 1 0.983 0.587 0.444 1.0 O O31 1 0.017 0.087 0.556 1.0 O O32 1 0.561 0.625 0.620 1.0 O O33 1 0.575 0.827 0.110 1.0 O O34 1 0.530 0.871 0.576 1.0 O O35 1 0.068 0.152 0.795 1.0 O O36 1 0.517 0.087 0.944 1.0 O O37 1 0.913 0.278 0.310 1.0 O O38 1 0.075 0.827 0.390 1.0 O O39 1 0.483 0.587 0.056 1.0 [/CIF]

Ta2CN

I4_1/amd

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.480 _cell_length_b 5.480 _cell_length_c 5.480 _cell_angle_alpha 132.119 _cell_angle_beta 132.119 _cell_angle_gamma 70.041 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CN _chemical_formula_sum 'Ta4 C2 N2' _cell_volume 88.756 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.760 0.760 0.000 1.0 Ta Ta1 1 0.240 0.240 0.000 1.0 Ta Ta2 1 0.990 0.490 0.500 1.0 Ta Ta3 1 0.510 0.010 0.500 1.0 C C4 1 0.000 0.000 0.000 1.0 C C5 1 0.750 0.250 0.500 1.0 N N6 1 0.500 0.500 0.000 1.0 N N7 1 0.250 0.750 0.500 1.0 [/CIF]

CoOF

P2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.890 _cell_length_b 4.710 _cell_length_c 13.958 _cell_angle_alpha 85.692 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoOF _chemical_formula_sum 'Co6 O6 F6' _cell_volume 189.482 _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 Co Co0 1 0.000 0.084 0.835 1.0 Co Co1 1 0.000 0.916 0.165 1.0 Co Co2 1 0.000 0.000 0.500 1.0 Co Co3 1 0.500 0.500 0.000 1.0 Co Co4 1 0.500 0.467 0.329 1.0 Co Co5 1 0.500 0.533 0.671 1.0 O O6 1 0.500 0.761 0.104 1.0 O O7 1 0.000 0.715 0.607 1.0 O O8 1 0.000 0.637 0.263 1.0 O O9 1 0.000 0.285 0.393 1.0 O O10 1 0.000 0.363 0.737 1.0 O O11 1 0.500 0.239 0.896 1.0 F F12 1 0.500 0.890 0.772 1.0 F F13 1 0.500 0.790 0.434 1.0 F F14 1 0.000 0.749 0.930 1.0 F F15 1 0.000 0.251 0.070 1.0 F F16 1 0.500 0.110 0.228 1.0 F F17 1 0.500 0.210 0.566 1.0 [/CIF]

CeBi

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.947 _cell_length_b 3.947 _cell_length_c 3.947 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeBi _chemical_formula_sum 'Ce1 Bi1' _cell_volume 61.496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.500 0.500 0.500 1.0 Bi Bi1 1 0.000 0.000 0.000 1.0 [/CIF]

MgCr(CoO3)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.433 _cell_length_b 3.011 _cell_length_c 5.970 _cell_angle_alpha 89.890 _cell_angle_beta 103.139 _cell_angle_gamma 76.558 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCr(CoO3)2 _chemical_formula_sum 'Mg1 Cr1 Co2 O6' _cell_volume 109.346 _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 0.999 0.996 0.502 1.0 Cr Cr1 1 0.360 0.338 0.311 1.0 Co Co2 1 0.994 0.002 1.000 1.0 Co Co3 1 0.644 0.676 0.696 1.0 O O4 1 0.034 0.473 0.258 1.0 O O5 1 0.341 0.841 0.537 1.0 O O6 1 0.691 0.151 0.917 1.0 O O7 1 0.319 0.827 0.102 1.0 O O8 1 0.659 0.171 0.454 1.0 O O9 1 0.979 0.509 0.749 1.0 [/CIF]

Mg6WC

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.832 _cell_length_b 5.423 _cell_length_c 6.020 _cell_angle_alpha 116.772 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6WC _chemical_formula_sum 'Mg6 W1 C1' _cell_volume 140.834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.500 0.669 0.338 1.0 Mg Mg1 1 0.500 0.680 0.862 1.0 Mg Mg2 1 0.500 0.182 0.862 1.0 Mg Mg3 1 0.000 0.835 0.157 1.0 Mg Mg4 1 1.000 0.322 0.157 1.0 Mg Mg5 1 0.000 0.325 0.649 1.0 Mg Mg6 1 0.000 0.806 0.612 1.0 W W7 1 0.500 0.181 0.363 1.0 [/CIF]

Li4Mn3Fe(BO3)4

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.243 _cell_length_b 6.053 _cell_length_c 8.279 _cell_angle_alpha 103.435 _cell_angle_beta 90.800 _cell_angle_gamma 90.734 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn3Fe(BO3)4 _chemical_formula_sum 'Li4 Mn3 Fe1 B4 O12' _cell_volume 255.499 _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 0.651 0.953 0.284 1.0 Li Li1 1 0.848 0.547 0.219 1.0 Li Li2 1 0.150 0.454 0.781 1.0 Li Li3 1 0.350 0.047 0.718 1.0 Mn Mn4 1 0.668 0.687 0.918 1.0 Mn Mn5 1 0.333 0.314 0.079 1.0 Mn Mn6 1 0.166 0.187 0.420 1.0 Fe Fe7 1 0.839 0.816 0.582 1.0 B B8 1 0.169 0.833 0.096 1.0 B B9 1 0.330 0.665 0.406 1.0 B B10 1 0.670 0.335 0.595 1.0 B B11 1 0.831 0.165 0.902 1.0 O O12 1 0.910 0.825 0.123 1.0 O O13 1 0.682 0.985 0.807 1.0 O O14 1 0.207 0.837 0.519 1.0 O O15 1 0.589 0.678 0.383 1.0 O O16 1 0.182 0.486 0.311 1.0 O O17 1 0.714 0.338 0.016 1.0 O O18 1 0.287 0.659 0.983 1.0 O O19 1 0.820 0.516 0.686 1.0 O O20 1 0.410 0.326 0.623 1.0 O O21 1 0.786 0.159 0.483 1.0 O O22 1 0.319 0.014 0.189 1.0 O O23 1 0.091 0.173 0.876 1.0 [/CIF]

SiMoP3O11

R-3c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.464 _cell_length_b 14.464 _cell_length_c 14.464 _cell_angle_alpha 34.737 _cell_angle_beta 34.737 _cell_angle_gamma 34.737 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiMoP3O11 _chemical_formula_sum 'Si4 Mo4 P12 O44' _cell_volume 876.798 _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 0.961 0.961 0.961 1.0 Si Si1 1 0.461 0.461 0.461 1.0 Si Si2 1 0.539 0.539 0.539 1.0 Si Si3 1 0.039 0.039 0.039 1.0 Mo Mo4 1 0.841 0.841 0.841 1.0 Mo Mo5 1 0.659 0.659 0.659 1.0 Mo Mo6 1 0.159 0.159 0.159 1.0 Mo Mo7 1 0.341 0.341 0.341 1.0 P P8 1 0.219 0.511 0.911 1.0 P P9 1 0.011 0.719 0.411 1.0 P P10 1 0.511 0.911 0.219 1.0 P P11 1 0.281 0.589 0.989 1.0 P P12 1 0.989 0.281 0.589 1.0 P P13 1 0.589 0.989 0.281 1.0 P P14 1 0.911 0.219 0.511 1.0 P P15 1 0.719 0.411 0.011 1.0 P P16 1 0.089 0.781 0.489 1.0 P P17 1 0.781 0.489 0.089 1.0 P P18 1 0.489 0.089 0.781 1.0 P P19 1 0.411 0.011 0.719 1.0 O O20 1 0.527 0.439 0.152 1.0 O O21 1 0.960 0.281 0.331 1.0 O O22 1 0.652 0.939 0.027 1.0 O O23 1 0.040 0.719 0.669 1.0 O O24 1 0.358 0.592 0.708 1.0 O O25 1 0.348 0.061 0.973 1.0 O O26 1 0.973 0.348 0.061 1.0 O O27 1 0.473 0.561 0.848 1.0 O O28 1 0.281 0.331 0.960 1.0 O O29 1 0.528 0.972 0.750 1.0 O O30 1 0.792 0.908 0.142 1.0 O O31 1 0.472 0.028 0.250 1.0 O O32 1 0.439 0.152 0.527 1.0 O O33 1 0.152 0.527 0.439 1.0 O O34 1 0.642 0.408 0.292 1.0 O O35 1 0.027 0.652 0.939 1.0 O O36 1 0.092 0.858 0.208 1.0 O O37 1 0.408 0.292 0.642 1.0 O O38 1 0.460 0.831 0.781 1.0 O O39 1 0.540 0.169 0.219 1.0 O O40 1 0.331 0.960 0.281 1.0 O O41 1 0.250 0.472 0.028 1.0 O O42 1 0.858 0.208 0.092 1.0 O O43 1 0.719 0.669 0.040 1.0 O O44 1 0.561 0.848 0.473 1.0 O O45 1 0.781 0.460 0.831 1.0 O O46 1 0.939 0.027 0.652 1.0 O O47 1 0.972 0.750 0.528 1.0 O O48 1 0.292 0.642 0.408 1.0 O O49 1 0.669 0.040 0.719 1.0 O O50 1 0.219 0.540 0.169 1.0 O O51 1 0.750 0.528 0.972 1.0 O O52 1 0.169 0.219 0.540 1.0 O O53 1 0.028 0.250 0.472 1.0 O O54 1 0.000 0.000 0.000 1.0 O O55 1 0.831 0.781 0.460 1.0 O O56 1 0.708 0.358 0.592 1.0 O O57 1 0.208 0.092 0.858 1.0 O O58 1 0.592 0.708 0.358 1.0 O O59 1 0.142 0.792 0.908 1.0 O O60 1 0.908 0.142 0.792 1.0 O O61 1 0.500 0.500 0.500 1.0 O O62 1 0.061 0.973 0.348 1.0 O O63 1 0.848 0.473 0.561 1.0 [/CIF]

Al2O3

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.700 _cell_length_b 10.265 _cell_length_c 10.210 _cell_angle_alpha 85.768 _cell_angle_beta 88.855 _cell_angle_gamma 90.207 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2O3 _chemical_formula_sum 'Al40 O60' _cell_volume 1118.185 _cell_formula_units_Z 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.253 0.470 0.288 1.0 Al Al1 1 0.364 0.982 0.402 1.0 Al Al2 1 0.493 0.670 0.689 1.0 Al Al3 1 0.599 0.949 0.971 1.0 Al Al4 1 0.403 0.074 0.829 1.0 Al Al5 1 0.944 0.411 0.765 1.0 Al Al6 1 0.347 0.260 0.564 1.0 Al Al7 1 0.145 0.997 0.956 1.0 Al Al8 1 0.366 0.684 0.962 1.0 Al Al9 1 0.808 0.472 0.552 1.0 Al Al10 1 0.642 0.724 0.436 1.0 Al Al11 1 0.793 0.313 0.267 1.0 Al Al12 1 0.963 0.931 0.377 1.0 Al Al13 1 0.331 0.720 0.396 1.0 Al Al14 1 0.136 0.780 0.532 1.0 Al Al15 1 0.305 0.195 0.117 1.0 Al Al16 1 0.976 0.277 0.005 1.0 Al Al17 1 0.642 0.240 0.499 1.0 Al Al18 1 0.674 0.013 0.432 1.0 Al Al19 1 0.576 0.150 0.217 1.0 Al Al20 1 0.008 0.094 0.183 1.0 Al Al21 1 0.848 0.000 0.920 1.0 Al Al22 1 0.737 0.891 0.185 1.0 Al Al23 1 0.374 0.906 0.117 1.0 Al Al24 1 0.127 0.447 0.522 1.0 Al Al25 1 0.191 0.163 0.389 1.0 Al Al26 1 0.665 0.925 0.690 1.0 Al Al27 1 0.537 0.411 0.081 1.0 Al Al28 1 0.500 0.504 0.490 1.0 Al Al29 1 0.699 0.585 0.173 1.0 Al Al30 1 0.239 0.470 0.027 1.0 Al Al31 1 0.748 0.625 0.841 1.0 Al Al32 1 0.193 0.639 0.749 1.0 Al Al33 1 0.993 0.493 0.202 1.0 Al Al34 1 0.194 0.251 0.799 1.0 Al Al35 1 0.023 0.607 0.948 1.0 Al Al36 1 0.439 0.380 0.821 1.0 Al Al37 1 0.124 0.758 0.183 1.0 Al Al38 1 0.711 0.260 0.953 1.0 Al Al39 1 0.963 0.840 0.753 1.0 O O40 1 0.011 0.910 0.210 1.0 O O41 1 0.391 0.062 0.012 1.0 O O42 1 0.531 0.965 0.802 1.0 O O43 1 0.474 0.496 0.680 1.0 O O44 1 0.286 0.337 0.911 1.0 O O45 1 0.298 0.105 0.515 1.0 O O46 1 0.221 0.343 0.649 1.0 O O47 1 0.793 0.506 0.721 1.0 O O48 1 0.906 0.109 0.040 1.0 O O49 1 0.469 0.809 0.016 1.0 O O50 1 0.422 0.226 0.733 1.0 O O51 1 0.042 0.091 0.367 1.0 O O52 1 0.819 0.934 0.753 1.0 O O53 1 0.498 0.326 0.494 1.0 O O54 1 0.603 0.997 0.144 1.0 O O55 1 0.692 0.736 0.265 1.0 O O56 1 0.673 0.859 0.525 1.0 O O57 1 0.829 0.488 0.237 1.0 O O58 1 0.900 0.699 0.857 1.0 O O59 1 0.460 0.256 0.150 1.0 O O60 1 0.693 0.578 0.001 1.0 O O61 1 0.234 0.076 0.820 1.0 O O62 1 0.199 0.629 0.931 1.0 O O63 1 0.847 0.353 0.915 1.0 O O64 1 0.293 0.851 0.508 1.0 O O65 1 0.117 0.791 0.713 1.0 O O66 1 0.486 0.694 0.507 1.0 O O67 1 0.247 0.352 0.166 1.0 O O68 1 0.058 0.528 0.795 1.0 O O69 1 0.360 0.704 0.780 1.0 O O70 1 0.692 0.179 0.340 1.0 O O71 1 0.415 0.514 0.984 1.0 O O72 1 0.362 0.545 0.391 1.0 O O73 1 0.035 0.263 0.832 1.0 O O74 1 0.755 0.873 0.015 1.0 O O75 1 0.161 0.749 0.352 1.0 O O76 1 0.569 0.492 0.225 1.0 O O77 1 0.187 0.605 0.574 1.0 O O78 1 0.139 0.137 0.063 1.0 O O79 1 0.252 0.606 0.158 1.0 O O80 1 0.218 0.867 0.060 1.0 O O81 1 0.947 0.270 0.200 1.0 O O82 1 0.003 0.660 0.116 1.0 O O83 1 0.571 0.345 0.915 1.0 O O84 1 0.087 0.492 0.343 1.0 O O85 1 0.394 0.848 0.281 1.0 O O86 1 0.775 0.338 0.465 1.0 O O87 1 0.518 0.044 0.376 1.0 O O88 1 0.052 0.441 0.040 1.0 O O89 1 0.979 0.844 0.527 1.0 O O90 1 0.234 0.327 0.420 1.0 O O91 1 0.634 0.730 0.753 1.0 O O92 1 0.675 0.561 0.486 1.0 O O93 1 0.803 0.961 0.325 1.0 O O94 1 0.690 0.281 0.125 1.0 O O95 1 0.008 0.943 0.887 1.0 O O96 1 0.969 0.422 0.584 1.0 O O97 1 0.667 0.089 0.587 1.0 O O98 1 0.284 0.086 0.268 1.0 O O99 1 0.701 0.099 0.907 1.0 [/CIF]

Be2CuOs

Immm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.105 _cell_length_b 9.105 _cell_length_c 9.105 _cell_angle_alpha 123.793 _cell_angle_beta 118.748 _cell_angle_gamma 87.871 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CuOs _chemical_formula_sum 'Be2 Cu1 Os1' _cell_volume 521.749 _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 Be Be0 1 0.000 0.250 0.250 1.0 Be Be1 1 0.000 0.750 0.750 1.0 Cu Cu2 1 0.000 0.000 0.000 1.0 Os Os3 1 0.000 0.500 0.500 1.0 [/CIF]

YHO2

Pmn2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.493 _cell_length_b 4.833 _cell_length_c 5.457 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHO2 _chemical_formula_sum 'Y2 H2 O4' _cell_volume 92.121 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.000 0.720 0.985 1.0 Y Y1 1 0.500 0.280 0.485 1.0 H H2 1 0.500 0.185 0.961 1.0 H H3 1 0.000 0.815 0.461 1.0 O O4 1 0.500 0.017 0.854 1.0 O O5 1 0.000 0.519 0.623 1.0 O O6 1 0.000 0.983 0.354 1.0 O O7 1 0.500 0.481 0.123 1.0 [/CIF]

Sr4MgMn2Cu2(SO3)2

Pmm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.905 _cell_length_b 3.917 _cell_length_c 19.591 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4MgMn2Cu2(SO3)2 _chemical_formula_sum 'Sr4 Mg1 Mn2 Cu2 S2 O6' _cell_volume 299.735 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.750 0.750 0.262 1.0 Sr Sr1 1 0.250 0.250 0.796 1.0 Sr Sr2 1 0.750 0.750 0.474 1.0 Sr Sr3 1 0.250 0.250 0.611 1.0 Mg Mg4 1 0.750 0.250 0.101 1.0 Mn Mn5 1 0.250 0.250 0.374 1.0 Mn Mn6 1 0.750 0.750 0.700 1.0 Cu Cu7 1 0.750 0.250 0.942 1.0 Cu Cu8 1 0.250 0.750 0.953 1.0 S S9 1 0.250 0.250 0.027 1.0 S S10 1 0.750 0.750 0.881 1.0 O O11 1 0.750 0.250 0.196 1.0 O O12 1 0.250 0.750 0.344 1.0 O O13 1 0.250 0.750 0.716 1.0 O O14 1 0.750 0.250 0.716 1.0 O O15 1 0.250 0.250 0.477 1.0 O O16 1 0.750 0.750 0.593 1.0 [/CIF]

InCuS2

P3m1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.924 _cell_length_b 3.925 _cell_length_c 6.510 _cell_angle_alpha 90.000 _cell_angle_beta 90.015 _cell_angle_gamma 59.994 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCuS2 _chemical_formula_sum 'In1 Cu1 S2' _cell_volume 86.834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.333 0.333 0.973 1.0 Cu Cu1 1 0.667 0.667 0.520 1.0 S S2 1 0.667 0.667 0.157 1.0 S S3 1 0.333 0.333 0.600 1.0 [/CIF]

LaSi2Ru

P2_1/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.123 _cell_length_b 4.539 _cell_length_c 8.387 _cell_angle_alpha 102.753 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSi2Ru _chemical_formula_sum 'La2 Si4 Ru2' _cell_volume 153.071 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.250 0.093 0.202 1.0 La La1 1 0.750 0.907 0.798 1.0 Si Si2 1 0.250 0.829 0.506 1.0 Si Si3 1 0.750 0.171 0.494 1.0 Si Si4 1 0.750 0.539 0.092 1.0 Si Si5 1 0.250 0.461 0.908 1.0 Ru Ru6 1 0.750 0.620 0.389 1.0 Ru Ru7 1 0.250 0.380 0.611 1.0 [/CIF]

K2Nd4MgNb2O12

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.871 _cell_length_b 6.982 _cell_length_c 8.739 _cell_angle_alpha 103.047 _cell_angle_beta 88.843 _cell_angle_gamma 111.730 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Nd4MgNb2O12 _chemical_formula_sum 'K2 Nd4 Mg1 Nb2 O12' _cell_volume 323.388 _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 0.121 0.237 0.476 1.0 K K1 1 0.970 0.819 0.614 1.0 Nd Nd2 1 0.154 0.284 0.940 1.0 Nd Nd3 1 0.550 0.100 0.194 1.0 Nd Nd4 1 0.451 0.832 0.787 1.0 Nd Nd5 1 0.895 0.754 0.048 1.0 Mg Mg6 1 0.638 0.569 0.350 1.0 Nb Nb7 1 0.679 0.336 0.698 1.0 Nb Nb8 1 0.230 0.640 0.291 1.0 O O9 1 0.013 0.542 0.807 1.0 O O10 1 0.184 0.899 0.297 1.0 O O11 1 0.262 0.993 0.981 1.0 O O12 1 0.801 0.118 0.707 1.0 O O13 1 0.636 0.818 0.264 1.0 O O14 1 0.777 0.016 0.990 1.0 O O15 1 0.350 0.139 0.714 1.0 O O16 1 0.886 0.474 0.200 1.0 O O17 1 0.683 0.369 0.487 1.0 O O18 1 0.406 0.664 0.504 1.0 O O19 1 0.333 0.376 0.209 1.0 O O20 1 0.562 0.550 0.842 1.0 [/CIF]

LaReB

F-43m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.310 _cell_length_b 4.310 _cell_length_c 4.310 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaReB _chemical_formula_sum 'La1 Re1 B1' _cell_volume 56.633 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.500 0.500 0.500 1.0 Re Re1 1 0.750 0.750 0.750 1.0 B B2 1 0.000 0.000 0.000 1.0 [/CIF]

KMg14Co

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.366 _cell_length_b 6.366 _cell_length_c 10.603 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 118.693 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMg14Co _chemical_formula_sum 'K1 Mg14 Co1' _cell_volume 376.904 _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 0.169 0.831 0.000 1.0 Mg Mg1 1 0.667 0.333 0.500 1.0 Mg Mg2 1 0.164 0.836 0.500 1.0 Mg Mg3 1 0.663 0.823 0.000 1.0 Mg Mg4 1 0.671 0.838 0.500 1.0 Mg Mg5 1 0.177 0.337 0.000 1.0 Mg Mg6 1 0.162 0.329 0.500 1.0 Mg Mg7 1 0.822 0.652 0.247 1.0 Mg Mg8 1 0.822 0.652 0.753 1.0 Mg Mg9 1 0.348 0.178 0.247 1.0 Mg Mg10 1 0.348 0.178 0.753 1.0 Mg Mg11 1 0.828 0.172 0.230 1.0 Mg Mg12 1 0.828 0.172 0.770 1.0 Mg Mg13 1 0.337 0.663 0.264 1.0 Mg Mg14 1 0.337 0.663 0.736 1.0 Co Co15 1 0.658 0.342 0.000 1.0 [/CIF]

MgSO9

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.547 _cell_length_b 6.956 _cell_length_c 7.192 _cell_angle_alpha 114.747 _cell_angle_beta 95.977 _cell_angle_gamma 98.899 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSO9 _chemical_formula_sum 'Mg1 S1 O9' _cell_volume 244.557 _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 0.077 0.231 0.023 1.0 S S1 1 0.497 0.972 0.996 1.0 O O2 1 0.268 0.001 0.892 1.0 O O3 1 0.285 0.261 0.296 1.0 O O4 1 0.725 0.096 0.968 1.0 O O5 1 0.606 0.517 0.742 1.0 O O6 1 0.834 0.544 0.785 1.0 O O7 1 0.996 0.905 0.402 1.0 O O8 1 0.494 0.192 0.284 1.0 O O9 1 0.179 0.529 0.075 1.0 O O10 1 0.900 0.029 0.537 1.0 [/CIF]

Al2ZnTe4

I-4

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.033 _cell_length_b 6.033 _cell_length_c 7.323 _cell_angle_alpha 114.323 _cell_angle_beta 114.323 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2ZnTe4 _chemical_formula_sum 'Al2 Zn1 Te4' _cell_volume 216.635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.250 0.750 0.500 1.0 Al Al1 1 0.500 0.500 0.000 1.0 Zn Zn2 1 0.000 0.000 0.000 1.0 Te Te3 1 0.396 0.373 0.264 1.0 Te Te4 1 0.109 0.604 0.736 1.0 Te Te5 1 0.627 0.132 0.736 1.0 Te Te6 1 0.868 0.891 0.264 1.0 [/CIF]

LaZn11

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.795 _cell_length_b 8.195 _cell_length_c 8.195 _cell_angle_alpha 80.188 _cell_angle_beta 65.565 _cell_angle_gamma 65.565 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZn11 _chemical_formula_sum 'La2 Zn22' _cell_volume 378.204 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.374 0.251 0.751 1.0 La La1 1 0.626 0.749 0.249 1.0 Zn Zn2 1 0.723 0.833 0.579 1.0 Zn Zn3 1 0.000 0.000 0.000 1.0 Zn Zn4 1 0.197 0.078 0.167 1.0 Zn Zn5 1 0.135 0.422 0.167 1.0 Zn Zn6 1 0.197 0.667 0.578 1.0 Zn Zn7 1 0.865 0.578 0.833 1.0 Zn Zn8 1 0.135 0.667 0.922 1.0 Zn Zn9 1 0.125 0.750 0.250 1.0 Zn Zn10 1 0.865 0.333 0.078 1.0 Zn Zn11 1 0.875 0.250 0.750 1.0 Zn Zn12 1 0.556 0.578 0.667 1.0 Zn Zn13 1 0.500 0.500 0.000 1.0 Zn Zn14 1 0.277 0.167 0.421 1.0 Zn Zn15 1 0.803 0.333 0.422 1.0 Zn Zn16 1 0.723 0.079 0.333 1.0 Zn Zn17 1 0.444 0.422 0.333 1.0 Zn Zn18 1 0.556 0.167 0.078 1.0 Zn Zn19 1 0.277 0.921 0.667 1.0 Zn Zn20 1 0.803 0.922 0.833 1.0 Zn Zn21 1 0.444 0.833 0.922 1.0 Zn Zn22 1 0.000 0.000 0.500 1.0 Zn Zn23 1 0.000 0.500 0.500 1.0 [/CIF]

ThFe2Ni3

P6/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.986 _cell_length_b 4.986 _cell_length_c 3.999 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThFe2Ni3 _chemical_formula_sum 'Th1 Fe2 Ni3' _cell_volume 86.078 _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 Th Th0 1 0.000 0.000 0.000 1.0 Fe Fe1 1 0.667 0.333 0.000 1.0 Fe Fe2 1 0.333 0.667 0.000 1.0 Ni Ni3 1 0.500 0.500 0.500 1.0 Ni Ni4 1 0.500 0.000 0.500 1.0 Ni Ni5 1 0.000 0.500 0.500 1.0 [/CIF]

NdCuGe2

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.869 _cell_length_b 8.869 _cell_length_c 4.194 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 152.177 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdCuGe2 _chemical_formula_sum 'Nd2 Cu2 Ge4' _cell_volume 153.979 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.896 0.104 0.750 1.0 Nd Nd1 1 0.104 0.896 0.250 1.0 Cu Cu2 1 0.676 0.324 0.750 1.0 Cu Cu3 1 0.324 0.676 0.250 1.0 Ge Ge4 1 0.539 0.461 0.750 1.0 Ge Ge5 1 0.461 0.539 0.250 1.0 Ge Ge6 1 0.249 0.751 0.750 1.0 Ge Ge7 1 0.751 0.249 0.250 1.0 [/CIF]

Li13Mn3Nb2O16

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.025 _cell_length_b 6.025 _cell_length_c 9.998 _cell_angle_alpha 88.953 _cell_angle_beta 88.953 _cell_angle_gamma 60.707 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li13Mn3Nb2O16 _chemical_formula_sum 'Li13 Mn3 Nb2 O16' _cell_volume 316.424 _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 0.003 0.003 0.017 1.0 Li Li1 1 0.123 0.123 0.502 1.0 Li Li2 1 0.740 0.346 0.226 1.0 Li Li3 1 0.163 0.163 0.256 1.0 Li Li4 1 0.173 0.173 0.743 1.0 Li Li5 1 0.825 0.416 0.975 1.0 Li Li6 1 0.346 0.740 0.226 1.0 Li Li7 1 0.416 0.825 0.975 1.0 Li Li8 1 0.669 0.669 0.751 1.0 Li Li9 1 0.325 0.325 0.402 1.0 Li Li10 1 0.714 0.120 0.457 1.0 Li Li11 1 0.120 0.714 0.457 1.0 Li Li12 1 0.818 0.818 0.943 1.0 Mn Mn13 1 0.662 0.168 0.720 1.0 Mn Mn14 1 0.168 0.662 0.720 1.0 Mn Mn15 1 0.820 0.820 0.220 1.0 Nb Nb16 1 0.650 0.650 0.481 1.0 Nb Nb17 1 0.345 0.345 0.991 1.0 O O18 1 0.807 0.335 0.599 1.0 O O19 1 0.172 0.172 0.066 1.0 O O20 1 0.497 0.497 0.368 1.0 O O21 1 0.504 0.032 0.849 1.0 O O22 1 0.335 0.807 0.599 1.0 O O23 1 0.664 0.158 0.088 1.0 O O24 1 0.973 0.490 0.361 1.0 O O25 1 0.673 0.673 0.113 1.0 O O26 1 0.341 0.341 0.621 1.0 O O27 1 0.032 0.504 0.849 1.0 O O28 1 0.490 0.973 0.361 1.0 O O29 1 0.158 0.664 0.088 1.0 O O30 1 0.505 0.505 0.866 1.0 O O31 1 0.815 0.815 0.588 1.0 O O32 1 0.982 0.982 0.319 1.0 O O33 1 0.984 0.984 0.820 1.0 [/CIF]

Li3Mn(PO4)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.088 _cell_length_b 8.473 _cell_length_c 10.414 _cell_angle_alpha 90.040 _cell_angle_beta 90.020 _cell_angle_gamma 107.445 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Mn(PO4)2 _chemical_formula_sum 'Li12 Mn4 P8 O32' _cell_volume 680.838 _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 0.637 0.128 0.143 1.0 Li Li1 1 0.470 0.229 0.440 1.0 Li Li2 1 0.824 0.353 0.835 1.0 Li Li3 1 0.515 0.267 0.929 1.0 Li Li4 1 0.386 0.395 0.171 1.0 Li Li5 1 0.385 0.393 0.666 1.0 Li Li6 1 0.643 0.642 0.354 1.0 Li Li7 1 0.814 0.847 0.668 1.0 Li Li8 1 0.187 0.654 0.154 1.0 Li Li9 1 0.512 0.776 0.583 1.0 Li Li10 1 0.353 0.834 0.853 1.0 Li Li11 1 0.392 0.901 0.332 1.0 Mn Mn12 1 0.892 0.353 0.336 1.0 Mn Mn13 1 0.115 0.134 0.841 1.0 Mn Mn14 1 0.107 0.633 0.658 1.0 Mn Mn15 1 0.881 0.858 0.155 1.0 P P16 1 0.787 0.045 0.419 1.0 P P17 1 0.271 0.022 0.089 1.0 P P18 1 0.716 0.481 0.583 1.0 P P19 1 0.794 0.543 0.085 1.0 P P20 1 0.211 0.447 0.917 1.0 P P21 1 0.289 0.524 0.411 1.0 P P22 1 0.714 0.982 0.902 1.0 P P23 1 0.212 0.949 0.586 1.0 O O24 1 0.676 0.143 0.341 1.0 O O25 1 0.958 0.193 0.438 1.0 O O26 1 0.665 0.140 0.875 1.0 O O27 1 0.096 0.033 0.147 1.0 O O28 1 0.201 0.093 0.670 1.0 O O29 1 0.413 0.191 0.107 1.0 O O30 1 0.575 0.318 0.607 1.0 O O31 1 0.812 0.396 0.167 1.0 O O32 1 0.880 0.479 0.669 1.0 O O33 1 0.322 0.344 0.850 1.0 O O34 1 0.715 0.476 0.957 1.0 O O35 1 0.772 0.498 0.439 1.0 O O36 1 0.030 0.309 0.915 1.0 O O37 1 0.379 0.401 0.359 1.0 O O38 1 0.689 0.641 0.164 1.0 O O39 1 0.972 0.684 0.076 1.0 O O40 1 0.652 0.628 0.620 1.0 O O41 1 0.238 0.494 0.556 1.0 O O42 1 0.274 0.505 0.050 1.0 O O43 1 0.124 0.517 0.327 1.0 O O44 1 0.201 0.591 0.830 1.0 O O45 1 0.417 0.701 0.397 1.0 O O46 1 0.584 0.826 0.851 1.0 O O47 1 0.810 0.906 0.331 1.0 O O48 1 0.890 0.982 0.829 1.0 O O49 1 0.310 0.837 0.658 1.0 O O50 1 0.706 0.972 0.544 1.0 O O51 1 0.747 0.980 0.050 1.0 O O52 1 0.029 0.812 0.580 1.0 O O53 1 0.331 0.886 0.154 1.0 O O54 1 0.294 0.010 0.458 1.0 O O55 1 0.245 0.991 0.941 1.0 [/CIF]

Li6NiO4

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.667 _cell_length_b 6.596 _cell_length_c 6.606 _cell_angle_alpha 90.021 _cell_angle_beta 90.053 _cell_angle_gamma 89.927 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6NiO4 _chemical_formula_sum 'Li12 Ni2 O8' _cell_volume 203.361 _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 0.300 0.250 0.250 1.0 Li Li1 1 0.700 0.750 0.750 1.0 Li Li2 1 0.800 0.250 0.250 1.0 Li Li3 1 0.200 0.751 0.750 1.0 Li Li4 1 0.250 0.533 0.032 1.0 Li Li5 1 0.251 0.969 0.031 1.0 Li Li6 1 0.249 0.531 0.470 1.0 Li Li7 1 0.250 0.967 0.467 1.0 Li Li8 1 0.750 0.031 0.531 1.0 Li Li9 1 0.749 0.468 0.532 1.0 Li Li10 1 0.750 0.032 0.968 1.0 Li Li11 1 0.750 0.468 0.968 1.0 Ni Ni12 1 0.751 0.749 0.249 1.0 Ni Ni13 1 0.250 0.250 0.750 1.0 O O14 1 0.039 0.251 0.014 1.0 O O15 1 0.039 0.250 0.486 1.0 O O16 1 0.961 0.750 0.514 1.0 O O17 1 0.962 0.752 0.986 1.0 O O18 1 0.539 0.013 0.249 1.0 O O19 1 0.538 0.486 0.251 1.0 O O20 1 0.461 0.986 0.750 1.0 O O21 1 0.461 0.514 0.751 1.0 [/CIF]

CsVP3HO10

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.589 _cell_length_b 7.589 _cell_length_c 9.217 _cell_angle_alpha 73.137 _cell_angle_beta 73.131 _cell_angle_gamma 71.533 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsVP3HO10 _chemical_formula_sum 'Cs2 V2 P6 H2 O20' _cell_volume 470.203 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.936 0.064 0.250 1.0 Cs Cs1 1 0.064 0.936 0.750 1.0 H H2 1 0.000 0.500 1.000 1.0 H H3 1 0.500 1.000 0.500 1.0 O O4 1 0.404 0.432 0.197 1.0 O O5 1 0.568 0.596 0.303 1.0 O O6 1 0.596 0.568 0.803 1.0 O O7 1 0.432 0.404 0.697 1.0 O O8 1 0.859 0.496 0.102 1.0 O O9 1 0.504 0.141 0.398 1.0 O O10 1 0.141 0.504 0.898 1.0 O O11 1 0.496 0.859 0.602 1.0 O O12 1 0.880 0.636 0.316 1.0 O O13 1 0.364 0.120 0.184 1.0 O O14 1 0.120 0.364 0.684 1.0 O O15 1 0.636 0.880 0.816 1.0 O O16 1 0.215 0.641 0.392 1.0 O O17 1 0.359 0.784 0.108 1.0 O O18 1 0.785 0.359 0.608 1.0 O O19 1 0.641 0.216 0.892 1.0 O O20 1 0.149 0.279 0.397 1.0 O O21 1 0.721 0.851 0.103 1.0 O O22 1 0.851 0.721 0.603 1.0 O O23 1 0.279 0.149 0.897 1.0 P P24 1 0.376 0.624 0.250 1.0 P P25 1 0.624 0.376 0.750 1.0 P P26 1 0.768 0.647 0.200 1.0 P P27 1 0.353 0.232 0.300 1.0 P P28 1 0.232 0.353 0.800 1.0 P P29 1 0.647 0.768 0.700 1.0 V V30 1 1.000 0.500 0.500 1.0 V V31 1 0.500 0.000 0.000 1.0 [/CIF]

PS2N3(Cl2O)2

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.059 _cell_length_b 11.514 _cell_length_c 15.077 _cell_angle_alpha 52.789 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PS2N3(Cl2O)2 _chemical_formula_sum 'P4 S8 N12 Cl16 O8' _cell_volume 1114.151 _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 P P0 1 0.158 0.122 0.829 1.0 P P1 1 0.342 0.122 0.329 1.0 P P2 1 0.658 0.878 0.671 1.0 P P3 1 0.842 0.878 0.171 1.0 S S4 1 0.581 0.688 0.279 1.0 S S5 1 0.642 0.810 0.057 1.0 S S6 1 0.358 0.190 0.943 1.0 S S7 1 0.142 0.190 0.443 1.0 S S8 1 0.919 0.688 0.779 1.0 S S9 1 0.858 0.810 0.557 1.0 S S10 1 0.081 0.312 0.221 1.0 S S11 1 0.419 0.312 0.721 1.0 N N12 1 0.211 0.208 0.228 1.0 N N13 1 0.289 0.105 0.440 1.0 N N14 1 0.020 0.267 0.338 1.0 N N15 1 0.789 0.895 0.060 1.0 N N16 1 0.789 0.792 0.772 1.0 N N17 1 0.211 0.105 0.940 1.0 N N18 1 0.980 0.733 0.662 1.0 N N19 1 0.711 0.792 0.272 1.0 N N20 1 0.480 0.267 0.838 1.0 N N21 1 0.520 0.733 0.162 1.0 N N22 1 0.289 0.208 0.728 1.0 N N23 1 0.711 0.895 0.560 1.0 Cl Cl24 1 0.201 0.511 0.144 1.0 Cl Cl25 1 0.874 0.074 0.132 1.0 Cl Cl26 1 0.249 0.358 0.435 1.0 Cl Cl27 1 0.126 0.926 0.868 1.0 Cl Cl28 1 0.626 0.074 0.632 1.0 Cl Cl29 1 0.565 0.215 0.278 1.0 Cl Cl30 1 0.435 0.785 0.722 1.0 Cl Cl31 1 0.799 0.489 0.856 1.0 Cl Cl32 1 0.251 0.358 0.935 1.0 Cl Cl33 1 0.299 0.511 0.644 1.0 Cl Cl34 1 0.065 0.785 0.222 1.0 Cl Cl35 1 0.935 0.215 0.778 1.0 Cl Cl36 1 0.751 0.642 0.565 1.0 Cl Cl37 1 0.749 0.642 0.065 1.0 Cl Cl38 1 0.374 0.926 0.368 1.0 Cl Cl39 1 0.701 0.489 0.356 1.0 O O40 1 0.049 0.108 0.544 1.0 O O41 1 0.559 0.340 0.652 1.0 O O42 1 0.941 0.340 0.152 1.0 O O43 1 0.059 0.660 0.848 1.0 O O44 1 0.549 0.892 0.956 1.0 O O45 1 0.951 0.892 0.456 1.0 O O46 1 0.441 0.660 0.348 1.0 O O47 1 0.451 0.108 0.044 1.0 [/CIF]

CrH12(ClO2)3

R-3c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.053 _cell_length_b 8.053 _cell_length_c 8.053 _cell_angle_alpha 97.929 _cell_angle_beta 97.929 _cell_angle_gamma 97.929 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrH12(ClO2)3 _chemical_formula_sum 'Cr2 H24 Cl6 O12' _cell_volume 505.664 _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 0.500 0.500 0.500 1.0 Cr Cr1 1 0.000 0.000 0.000 1.0 H H2 1 0.279 0.237 0.541 1.0 H H3 1 0.541 0.279 0.237 1.0 H H4 1 0.237 0.541 0.279 1.0 H H5 1 0.041 0.737 0.779 1.0 H H6 1 0.779 0.041 0.737 1.0 H H7 1 0.737 0.779 0.041 1.0 H H8 1 0.721 0.763 0.459 1.0 H H9 1 0.459 0.721 0.763 1.0 H H10 1 0.763 0.459 0.721 1.0 H H11 1 0.959 0.263 0.221 1.0 H H12 1 0.221 0.959 0.263 1.0 H H13 1 0.263 0.221 0.959 1.0 H H14 1 0.204 0.408 0.614 1.0 H H15 1 0.614 0.204 0.408 1.0 H H16 1 0.408 0.614 0.204 1.0 H H17 1 0.114 0.908 0.704 1.0 H H18 1 0.704 0.114 0.908 1.0 H H19 1 0.908 0.704 0.114 1.0 H H20 1 0.796 0.592 0.386 1.0 H H21 1 0.386 0.796 0.592 1.0 H H22 1 0.592 0.386 0.796 1.0 H H23 1 0.886 0.092 0.296 1.0 H H24 1 0.296 0.886 0.092 1.0 H H25 1 0.092 0.296 0.886 1.0 Cl Cl26 1 0.978 0.522 0.250 1.0 Cl Cl27 1 0.250 0.978 0.522 1.0 Cl Cl28 1 0.522 0.250 0.978 1.0 Cl Cl29 1 0.750 0.022 0.478 1.0 Cl Cl30 1 0.478 0.750 0.022 1.0 Cl Cl31 1 0.022 0.478 0.750 1.0 O O32 1 0.291 0.364 0.550 1.0 O O33 1 0.550 0.291 0.364 1.0 O O34 1 0.364 0.550 0.291 1.0 O O35 1 0.050 0.864 0.791 1.0 O O36 1 0.791 0.050 0.864 1.0 O O37 1 0.864 0.791 0.050 1.0 O O38 1 0.709 0.636 0.450 1.0 O O39 1 0.450 0.709 0.636 1.0 O O40 1 0.636 0.450 0.709 1.0 O O41 1 0.950 0.136 0.209 1.0 O O42 1 0.209 0.950 0.136 1.0 O O43 1 0.136 0.209 0.950 1.0 [/CIF]

Sr2SmGaCu2O7

Ima2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.244 _cell_length_b 12.244 _cell_length_c 12.244 _cell_angle_alpha 154.269 _cell_angle_beta 153.696 _cell_angle_gamma 37.127 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2SmGaCu2O7 _chemical_formula_sum 'Sr4 Sm2 Ga2 Cu4 O14' _cell_volume 352.628 _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 0.170 0.651 0.516 1.0 Sr Sr1 1 0.830 0.346 0.481 1.0 Sr Sr2 1 0.634 0.151 0.481 1.0 Sr Sr3 1 0.366 0.846 0.516 1.0 Sm Sm4 1 0.000 0.501 0.501 1.0 Sm Sm5 1 0.500 0.001 0.501 1.0 Ga Ga6 1 0.182 0.216 0.898 1.0 Ga Ga7 1 0.818 0.716 0.034 1.0 Cu Cu8 1 0.073 0.075 0.000 1.0 Cu Cu9 1 0.927 0.927 0.002 1.0 Cu Cu10 1 0.575 0.575 0.002 1.0 Cu Cu11 1 0.425 0.427 0.000 1.0 O O12 1 0.871 0.367 0.739 1.0 O O13 1 0.129 0.867 0.496 1.0 O O14 1 0.816 0.318 0.001 1.0 O O15 1 0.184 0.184 0.502 1.0 O O16 1 0.817 0.818 0.502 1.0 O O17 1 0.183 0.684 0.001 1.0 O O18 1 0.312 0.814 0.999 1.0 O O19 1 0.688 0.687 0.502 1.0 O O20 1 0.315 0.314 0.502 1.0 O O21 1 0.685 0.187 0.999 1.0 O O22 1 0.628 0.708 0.982 1.0 O O23 1 0.372 0.354 0.081 1.0 O O24 1 0.227 0.208 0.081 1.0 O O25 1 0.773 0.854 0.982 1.0 [/CIF]

Cs2VAgS4

Fddd

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.358 _cell_length_b 12.764 _cell_length_c 7.776 _cell_angle_alpha 85.011 _cell_angle_beta 62.335 _cell_angle_gamma 32.654 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2VAgS4 _chemical_formula_sum 'Cs4 V2 Ag2 S8' _cell_volume 525.523 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.678 0.678 0.322 1.0 Cs Cs1 1 0.322 0.322 0.678 1.0 Cs Cs2 1 0.928 0.928 0.572 1.0 Cs Cs3 1 0.572 0.572 0.928 1.0 V V4 1 0.750 0.750 0.750 1.0 V V5 1 0.500 0.500 0.500 1.0 Ag Ag6 1 0.000 0.000 0.000 1.0 Ag Ag7 1 0.250 0.250 0.250 1.0 S S8 1 0.405 0.992 0.914 1.0 S S9 1 0.690 0.914 0.992 1.0 S S10 1 0.914 0.690 0.405 1.0 S S11 1 0.992 0.405 0.690 1.0 S S12 1 0.258 0.845 0.560 1.0 S S13 1 0.560 0.336 0.258 1.0 S S14 1 0.336 0.560 0.845 1.0 S S15 1 0.845 0.258 0.336 1.0 [/CIF]

Li7Mn3Co3O16

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.676 _cell_length_b 5.676 _cell_length_c 9.922 _cell_angle_alpha 87.558 _cell_angle_beta 87.558 _cell_angle_gamma 59.877 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn3Co3O16 _chemical_formula_sum 'Li7 Mn3 Co3 O16' _cell_volume 276.110 _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 Li Li0 1 0.976 0.976 0.509 1.0 Li Li1 1 0.663 0.663 0.022 1.0 Li Li2 1 0.666 0.666 0.579 1.0 Li Li3 1 0.665 0.665 0.797 1.0 Li Li4 1 0.659 0.172 0.044 1.0 Li Li5 1 0.315 0.315 0.501 1.0 Li Li6 1 0.172 0.659 0.044 1.0 Mn Mn7 1 0.827 0.330 0.282 1.0 Mn Mn8 1 0.330 0.827 0.282 1.0 Mn Mn9 1 0.163 0.163 0.794 1.0 Co Co10 1 0.831 0.831 0.290 1.0 Co Co11 1 0.662 0.166 0.788 1.0 Co Co12 1 0.166 0.662 0.788 1.0 O O13 1 0.997 0.997 0.179 1.0 O O14 1 0.003 0.003 0.690 1.0 O O15 1 0.837 0.837 0.895 1.0 O O16 1 0.959 0.537 0.175 1.0 O O17 1 0.537 0.959 0.175 1.0 O O18 1 0.656 0.656 0.388 1.0 O O19 1 0.822 0.311 0.896 1.0 O O20 1 0.511 0.511 0.168 1.0 O O21 1 0.673 0.145 0.387 1.0 O O22 1 0.491 0.491 0.686 1.0 O O23 1 0.311 0.822 0.896 1.0 O O24 1 0.497 0.018 0.685 1.0 O O25 1 0.329 0.329 0.895 1.0 O O26 1 0.145 0.673 0.387 1.0 O O27 1 0.018 0.497 0.685 1.0 O O28 1 0.142 0.142 0.390 1.0 [/CIF]

Cs2TlInF6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.818 _cell_length_b 6.818 _cell_length_c 6.818 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2TlInF6 _chemical_formula_sum 'Cs2 Tl1 In1 F6' _cell_volume 224.118 _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 Tl Tl2 1 0.000 0.000 0.000 1.0 In In3 1 0.500 0.500 0.500 1.0 F F4 1 0.720 0.280 0.280 1.0 F F5 1 0.280 0.280 0.720 1.0 F F6 1 0.280 0.720 0.720 1.0 F F7 1 0.280 0.720 0.280 1.0 F F8 1 0.720 0.280 0.720 1.0 F F9 1 0.720 0.720 0.280 1.0 [/CIF]

Li4Co2C4SO16

F222

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.498 _cell_length_b 9.504 _cell_length_c 9.498 _cell_angle_alpha 60.775 _cell_angle_beta 88.689 _cell_angle_gamma 119.225 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Co2C4SO16 _chemical_formula_sum 'Li8 Co4 C8 S2 O32' _cell_volume 613.351 _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 0.909 0.250 0.341 1.0 Li Li1 1 0.664 0.750 0.086 1.0 Li Li2 1 0.343 0.250 0.343 1.0 Li Li3 1 0.908 0.815 0.342 1.0 Li Li4 1 0.907 0.250 0.907 1.0 Li Li5 1 0.341 0.250 0.909 1.0 Li Li6 1 0.342 0.685 0.908 1.0 Li Li7 1 0.086 0.750 0.664 1.0 Co Co8 1 0.498 0.002 1.000 1.0 Co Co9 1 0.503 0.002 0.498 1.0 Co Co10 1 0.498 0.498 0.503 1.0 Co Co11 1 1.000 0.498 0.498 1.0 C C12 1 0.717 0.065 0.716 1.0 C C13 1 0.719 0.435 0.348 1.0 C C14 1 0.348 0.065 0.719 1.0 C C15 1 0.716 0.435 0.717 1.0 C C16 1 0.658 0.937 0.276 1.0 C C17 1 0.286 0.563 0.279 1.0 C C18 1 0.279 0.937 0.286 1.0 C C19 1 0.276 0.563 0.658 1.0 S S20 1 0.125 0.250 0.125 1.0 S S21 1 0.875 0.750 0.875 1.0 O O22 1 0.658 0.056 0.129 1.0 O O23 1 0.857 0.211 0.587 1.0 O O24 1 0.702 0.289 0.354 1.0 O O25 1 0.397 0.056 0.316 1.0 O O26 1 0.859 0.559 0.353 1.0 O O27 1 0.317 0.377 0.060 1.0 O O28 1 0.063 0.123 0.060 1.0 O O29 1 0.596 0.461 0.335 1.0 O O30 1 0.704 0.039 0.865 1.0 O O31 1 0.335 0.039 0.596 1.0 O O32 1 0.865 0.461 0.704 1.0 O O33 1 0.060 0.123 0.317 1.0 O O34 1 0.060 0.377 0.063 1.0 O O35 1 0.663 0.793 0.299 1.0 O O36 1 0.408 0.707 0.130 1.0 O O37 1 0.699 0.559 0.588 1.0 O O38 1 0.316 0.444 0.397 1.0 O O39 1 0.354 0.211 0.702 1.0 O O40 1 0.587 0.289 0.857 1.0 O O41 1 0.943 0.626 0.932 1.0 O O42 1 0.941 0.874 0.683 1.0 O O43 1 0.138 0.533 0.307 1.0 O O44 1 0.661 0.967 0.394 1.0 O O45 1 0.307 0.967 0.138 1.0 O O46 1 0.394 0.533 0.661 1.0 O O47 1 0.932 0.874 0.943 1.0 O O48 1 0.683 0.626 0.941 1.0 O O49 1 0.129 0.444 0.658 1.0 O O50 1 0.588 0.941 0.699 1.0 O O51 1 0.299 0.707 0.663 1.0 O O52 1 0.130 0.793 0.408 1.0 O O53 1 0.353 0.941 0.859 1.0 [/CIF]

Lu3Cu11Si4

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.321 _cell_length_b 8.321 _cell_length_c 8.520 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3Cu11Si4 _chemical_formula_sum 'Lu6 Cu22 Si8' _cell_volume 510.853 _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 0.801 0.199 0.750 1.0 Lu Lu1 1 0.199 0.801 0.250 1.0 Lu Lu2 1 0.398 0.199 0.750 1.0 Lu Lu3 1 0.602 0.801 0.250 1.0 Lu Lu4 1 0.801 0.602 0.750 1.0 Lu Lu5 1 0.199 0.398 0.250 1.0 Cu Cu6 1 0.436 0.564 0.750 1.0 Cu Cu7 1 0.564 0.436 0.250 1.0 Cu Cu8 1 0.129 0.564 0.750 1.0 Cu Cu9 1 0.871 0.436 0.250 1.0 Cu Cu10 1 0.436 0.871 0.750 1.0 Cu Cu11 1 0.564 0.129 0.250 1.0 Cu Cu12 1 0.849 0.151 0.410 1.0 Cu Cu13 1 0.151 0.849 0.590 1.0 Cu Cu14 1 0.302 0.151 0.410 1.0 Cu Cu15 1 0.151 0.849 0.910 1.0 Cu Cu16 1 0.698 0.849 0.590 1.0 Cu Cu17 1 0.849 0.151 0.090 1.0 Cu Cu18 1 0.849 0.698 0.410 1.0 Cu Cu19 1 0.698 0.849 0.910 1.0 Cu Cu20 1 0.151 0.302 0.590 1.0 Cu Cu21 1 0.302 0.151 0.090 1.0 Cu Cu22 1 0.151 0.302 0.910 1.0 Cu Cu23 1 0.849 0.698 0.090 1.0 Cu Cu24 1 0.667 0.333 0.005 1.0 Cu Cu25 1 0.333 0.667 0.995 1.0 Cu Cu26 1 0.333 0.667 0.505 1.0 Cu Cu27 1 0.667 0.333 0.495 1.0 Si Si28 1 0.500 0.500 0.000 1.0 Si Si29 1 0.000 0.500 0.000 1.0 Si Si30 1 0.500 0.500 0.500 1.0 Si Si31 1 0.500 0.000 0.000 1.0 Si Si32 1 0.000 0.500 0.500 1.0 Si Si33 1 0.500 0.000 0.500 1.0 Si Si34 1 0.000 0.000 0.750 1.0 Si Si35 1 0.000 0.000 0.250 1.0 [/CIF]

BaCaAl3P2(HO7)2

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.243 _cell_length_b 7.243 _cell_length_c 7.137 _cell_angle_alpha 62.054 _cell_angle_beta 117.948 _cell_angle_gamma 123.616 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaAl3P2(HO7)2 _chemical_formula_sum 'Ba1 Ca1 Al3 P2 H2 O14' _cell_volume 264.038 _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 0.006 0.987 0.022 1.0 Ca Ca1 1 0.507 0.486 0.477 1.0 Al Al2 1 0.012 0.980 0.474 1.0 Al Al3 1 0.477 0.013 0.500 1.0 Al Al4 1 0.980 0.516 0.500 1.0 P P5 1 0.277 0.715 0.884 1.0 P P6 1 0.721 0.272 0.119 1.0 H H7 1 0.277 0.716 0.302 1.0 H H8 1 0.725 0.268 0.733 1.0 O O9 1 0.342 0.650 0.132 1.0 O O10 1 0.635 0.358 0.870 1.0 O O11 1 0.135 0.857 0.783 1.0 O O12 1 0.858 0.135 0.188 1.0 O O13 1 0.131 0.500 0.798 1.0 O O14 1 0.493 0.862 0.798 1.0 O O15 1 0.516 0.116 0.223 1.0 O O16 1 0.877 0.477 0.223 1.0 O O17 1 0.282 0.711 0.445 1.0 O O18 1 0.721 0.272 0.592 1.0 O O19 1 0.807 0.983 0.579 1.0 O O20 1 0.010 0.186 0.579 1.0 O O21 1 0.869 0.720 0.408 1.0 O O22 1 0.273 0.124 0.408 1.0 [/CIF]

BaSr7Ti8O24

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.916 _cell_length_b 7.916 _cell_length_c 7.916 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSr7Ti8O24 _chemical_formula_sum 'Ba1 Sr7 Ti8 O24' _cell_volume 496.059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.500 0.500 0.500 1.0 Sr Sr1 1 0.500 0.000 0.500 1.0 Sr Sr2 1 0.500 0.000 0.000 1.0 Sr Sr3 1 0.500 0.500 0.000 1.0 Sr Sr4 1 0.000 0.000 0.500 1.0 Sr Sr5 1 0.000 0.000 0.000 1.0 Sr Sr6 1 0.000 0.500 0.500 1.0 Sr Sr7 1 0.000 0.500 0.000 1.0 Ti Ti8 1 0.249 0.751 0.249 1.0 Ti Ti9 1 0.249 0.751 0.751 1.0 Ti Ti10 1 0.249 0.249 0.249 1.0 Ti Ti11 1 0.249 0.249 0.751 1.0 Ti Ti12 1 0.751 0.751 0.249 1.0 Ti Ti13 1 0.751 0.751 0.751 1.0 Ti Ti14 1 0.751 0.249 0.249 1.0 Ti Ti15 1 0.751 0.249 0.751 1.0 O O16 1 0.500 0.754 0.246 1.0 O O17 1 0.500 0.754 0.754 1.0 O O18 1 0.500 0.246 0.246 1.0 O O19 1 0.500 0.246 0.754 1.0 O O20 1 0.000 0.751 0.249 1.0 O O21 1 0.000 0.751 0.751 1.0 O O22 1 0.000 0.249 0.249 1.0 O O23 1 0.000 0.249 0.751 1.0 O O24 1 0.249 0.000 0.249 1.0 O O25 1 0.249 0.000 0.751 1.0 O O26 1 0.246 0.500 0.246 1.0 O O27 1 0.246 0.500 0.754 1.0 O O28 1 0.751 0.000 0.249 1.0 O O29 1 0.751 0.000 0.751 1.0 O O30 1 0.754 0.500 0.246 1.0 O O31 1 0.754 0.500 0.754 1.0 O O32 1 0.246 0.754 0.500 1.0 O O33 1 0.249 0.751 0.000 1.0 O O34 1 0.246 0.246 0.500 1.0 O O35 1 0.249 0.249 0.000 1.0 O O36 1 0.754 0.754 0.500 1.0 O O37 1 0.751 0.751 0.000 1.0 O O38 1 0.754 0.246 0.500 1.0 O O39 1 0.751 0.249 0.000 1.0 [/CIF]

TbP4HO12

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.127 _cell_length_b 9.653 _cell_length_c 13.655 _cell_angle_alpha 78.560 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbP4HO12 _chemical_formula_sum 'Tb4 P16 H4 O48' _cell_volume 920.760 _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 Tb Tb0 1 0.559 0.440 0.730 1.0 Tb Tb1 1 0.059 0.060 0.270 1.0 Tb Tb2 1 0.441 0.560 0.270 1.0 Tb Tb3 1 0.941 0.940 0.730 1.0 P P4 1 0.180 0.373 0.901 1.0 P P5 1 0.680 0.127 0.099 1.0 P P6 1 0.820 0.627 0.099 1.0 P P7 1 0.320 0.873 0.901 1.0 P P8 1 0.649 0.689 0.900 1.0 P P9 1 0.149 0.811 0.100 1.0 P P10 1 0.351 0.311 0.100 1.0 P P11 1 0.851 0.189 0.900 1.0 P P12 1 0.288 0.206 0.612 1.0 P P13 1 0.788 0.294 0.388 1.0 P P14 1 0.712 0.794 0.388 1.0 P P15 1 0.212 0.706 0.612 1.0 P P16 1 0.898 0.289 0.594 1.0 P P17 1 0.398 0.211 0.406 1.0 P P18 1 0.102 0.711 0.406 1.0 P P19 1 0.602 0.789 0.594 1.0 H H20 1 0.140 0.555 0.789 1.0 H H21 1 0.640 0.945 0.211 1.0 H H22 1 0.860 0.445 0.211 1.0 H H23 1 0.360 0.055 0.789 1.0 O O24 1 0.027 0.261 0.944 1.0 O O25 1 0.527 0.239 0.056 1.0 O O26 1 0.973 0.739 0.056 1.0 O O27 1 0.473 0.761 0.944 1.0 O O28 1 0.272 0.404 0.999 1.0 O O29 1 0.772 0.096 0.001 1.0 O O30 1 0.728 0.596 0.001 1.0 O O31 1 0.228 0.904 0.999 1.0 O O32 1 0.119 0.313 0.581 1.0 O O33 1 0.619 0.187 0.419 1.0 O O34 1 0.881 0.687 0.419 1.0 O O35 1 0.381 0.813 0.581 1.0 O O36 1 0.325 0.143 0.515 1.0 O O37 1 0.825 0.357 0.485 1.0 O O38 1 0.675 0.857 0.485 1.0 O O39 1 0.175 0.643 0.515 1.0 O O40 1 0.316 0.324 0.834 1.0 O O41 1 0.816 0.176 0.166 1.0 O O42 1 0.684 0.676 0.166 1.0 O O43 1 0.184 0.824 0.834 1.0 O O44 1 0.578 0.590 0.839 1.0 O O45 1 0.078 0.910 0.161 1.0 O O46 1 0.422 0.410 0.161 1.0 O O47 1 0.922 0.090 0.839 1.0 O O48 1 0.787 0.800 0.859 1.0 O O49 1 0.287 0.700 0.141 1.0 O O50 1 0.213 0.200 0.141 1.0 O O51 1 0.713 0.300 0.859 1.0 O O52 1 0.451 0.291 0.634 1.0 O O53 1 0.951 0.209 0.366 1.0 O O54 1 0.549 0.709 0.366 1.0 O O55 1 0.049 0.791 0.634 1.0 O O56 1 0.228 0.084 0.692 1.0 O O57 1 0.728 0.416 0.308 1.0 O O58 1 0.772 0.916 0.308 1.0 O O59 1 0.272 0.584 0.692 1.0 O O60 1 0.859 0.135 0.616 1.0 O O61 1 0.359 0.365 0.384 1.0 O O62 1 0.141 0.865 0.384 1.0 O O63 1 0.641 0.635 0.616 1.0 O O64 1 0.831 0.380 0.662 1.0 O O65 1 0.331 0.120 0.338 1.0 O O66 1 0.169 0.620 0.338 1.0 O O67 1 0.669 0.880 0.662 1.0 O O68 1 0.077 0.511 0.854 1.0 O O69 1 0.577 0.989 0.146 1.0 O O70 1 0.923 0.489 0.146 1.0 O O71 1 0.423 0.011 0.854 1.0 [/CIF]

Na5LiMn2P2(CO7)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.211 _cell_length_b 6.793 _cell_length_c 8.979 _cell_angle_alpha 90.844 _cell_angle_beta 89.853 _cell_angle_gamma 89.797 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5LiMn2P2(CO7)2 _chemical_formula_sum 'Na5 Li1 Mn2 P2 C2 O14' _cell_volume 317.838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.734 0.252 0.059 1.0 C C1 1 0.261 0.761 0.946 1.0 Li Li2 1 0.212 0.969 0.287 1.0 Mn Mn3 1 0.779 0.245 0.356 1.0 Mn Mn4 1 0.224 0.750 0.639 1.0 Na Na5 1 0.755 0.765 0.084 1.0 Na Na6 1 0.251 0.498 0.255 1.0 Na Na7 1 0.754 0.496 0.740 1.0 Na Na8 1 0.752 0.003 0.741 1.0 Na Na9 1 0.243 0.240 0.918 1.0 O O10 1 0.279 0.772 0.090 1.0 O O11 1 0.961 0.256 0.119 1.0 O O12 1 0.533 0.243 0.145 1.0 O O13 1 0.822 0.927 0.321 1.0 O O14 1 0.774 0.563 0.319 1.0 O O15 1 0.409 0.775 0.423 1.0 O O16 1 0.183 0.233 0.423 1.0 O O17 1 0.821 0.747 0.570 1.0 O O18 1 0.599 0.244 0.567 1.0 O O19 1 0.215 0.434 0.669 1.0 O O20 1 0.217 0.067 0.679 1.0 O O21 1 0.467 0.753 0.862 1.0 O O22 1 0.038 0.757 0.881 1.0 O O23 1 0.709 0.254 0.915 1.0 P P24 1 0.708 0.752 0.410 1.0 P P25 1 0.300 0.244 0.582 1.0 [/CIF]

DyGeRu

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.414 _cell_length_b 7.026 _cell_length_c 7.164 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyGeRu _chemical_formula_sum 'Dy4 Ge4 Ru4' _cell_volume 222.173 _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 0.250 0.984 0.808 1.0 Dy Dy1 1 0.750 0.016 0.192 1.0 Dy Dy2 1 0.250 0.484 0.692 1.0 Dy Dy3 1 0.750 0.516 0.308 1.0 Ge Ge4 1 0.250 0.298 0.106 1.0 Ge Ge5 1 0.750 0.702 0.894 1.0 Ge Ge6 1 0.250 0.798 0.394 1.0 Ge Ge7 1 0.750 0.202 0.606 1.0 Ru Ru8 1 0.750 0.846 0.565 1.0 Ru Ru9 1 0.250 0.154 0.435 1.0 Ru Ru10 1 0.750 0.346 0.935 1.0 Ru Ru11 1 0.250 0.654 0.065 1.0 [/CIF]

Na2CuSbS3

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.936 _cell_length_b 5.855 _cell_length_c 6.994 _cell_angle_alpha 62.705 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CuSbS3 _chemical_formula_sum 'Na8 Cu4 Sb4 S12' _cell_volume 616.319 _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 0.038 0.845 0.309 1.0 Na Na1 1 0.538 0.155 0.191 1.0 Na Na2 1 0.113 0.567 0.881 1.0 Na Na3 1 0.613 0.433 0.619 1.0 Na Na4 1 0.887 0.433 0.119 1.0 Na Na5 1 0.387 0.567 0.381 1.0 Na Na6 1 0.962 0.155 0.691 1.0 Na Na7 1 0.462 0.845 0.809 1.0 Cu Cu8 1 0.214 0.883 0.100 1.0 Cu Cu9 1 0.286 0.883 0.600 1.0 Cu Cu10 1 0.786 0.117 0.900 1.0 Cu Cu11 1 0.714 0.117 0.400 1.0 Sb Sb12 1 0.174 0.256 0.519 1.0 Sb Sb13 1 0.826 0.744 0.481 1.0 Sb Sb14 1 0.326 0.256 0.019 1.0 Sb Sb15 1 0.674 0.744 0.981 1.0 S S16 1 0.196 0.707 0.459 1.0 S S17 1 0.944 0.658 0.695 1.0 S S18 1 0.612 0.924 0.626 1.0 S S19 1 0.556 0.658 0.195 1.0 S S20 1 0.304 0.707 0.959 1.0 S S21 1 0.696 0.293 0.041 1.0 S S22 1 0.112 0.076 0.874 1.0 S S23 1 0.056 0.342 0.305 1.0 S S24 1 0.444 0.342 0.805 1.0 S S25 1 0.804 0.293 0.541 1.0 S S26 1 0.888 0.924 0.126 1.0 S S27 1 0.388 0.076 0.374 1.0 [/CIF]

H6OF4

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.386 _cell_length_b 6.114 _cell_length_c 6.794 _cell_angle_alpha 101.982 _cell_angle_beta 113.147 _cell_angle_gamma 107.733 _symmetry_Int_Tables_number 1 _chemical_formula_structural H6OF4 _chemical_formula_sum 'H12 O2 F8' _cell_volume 181.735 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.566 0.771 0.003 1.0 H H1 1 0.434 0.229 0.997 1.0 H H2 1 0.401 0.527 0.761 1.0 H H3 1 0.599 0.473 0.239 1.0 H H4 1 0.726 0.761 0.838 1.0 H H5 1 0.274 0.239 0.162 1.0 H H6 1 0.607 0.180 0.749 1.0 H H7 1 0.393 0.820 0.251 1.0 H H8 1 0.880 0.308 0.605 1.0 H H9 1 0.120 0.692 0.395 1.0 H H10 1 0.913 0.810 0.615 1.0 H H11 1 0.087 0.190 0.385 1.0 O O12 1 0.599 0.661 0.894 1.0 O O13 1 0.401 0.339 0.106 1.0 F F14 1 0.533 0.099 0.838 1.0 F F15 1 0.467 0.901 0.162 1.0 F F16 1 0.698 0.309 0.620 1.0 F F17 1 0.302 0.691 0.380 1.0 F F18 1 0.115 0.319 0.587 1.0 F F19 1 0.885 0.681 0.413 1.0 F F20 1 0.072 0.098 0.238 1.0 F F21 1 0.928 0.902 0.762 1.0 [/CIF]

PrTm3

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.212 _cell_length_b 7.217 _cell_length_c 5.747 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.021 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrTm3 _chemical_formula_sum 'Pr2 Tm6' _cell_volume 258.971 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.667 0.334 0.250 1.0 Pr Pr1 1 0.333 0.666 0.750 1.0 Tm Tm2 1 0.164 0.836 0.250 1.0 Tm Tm3 1 0.836 0.672 0.750 1.0 Tm Tm4 1 0.327 0.164 0.750 1.0 Tm Tm5 1 0.673 0.836 0.250 1.0 Tm Tm6 1 0.164 0.328 0.250 1.0 Tm Tm7 1 0.836 0.164 0.750 1.0 [/CIF]