Datasets:

kjappelbaum

/

chemnlp-mp-cifs

like 0

Eu3Zr

I4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.279 _cell_length_b 6.279 _cell_length_c 6.279 _cell_angle_alpha 131.127 _cell_angle_beta 131.127 _cell_angle_gamma 71.611 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu3Zr _chemical_formula_sum 'Eu3 Zr1' _cell_volume 137.458 _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 0.750 0.250 0.500 1.0 Eu Eu1 1 0.250 0.750 0.500 1.0 Eu Eu2 1 0.500 0.500 0.000 1.0 Zr Zr3 1 0.000 0.000 0.000 1.0 [/CIF]

Mg7Si4

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.157 _cell_length_b 5.983 _cell_length_c 14.265 _cell_angle_alpha 92.751 _cell_angle_beta 94.934 _cell_angle_gamma 96.500 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg7Si4 _chemical_formula_sum 'Mg14 Si8' _cell_volume 434.917 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.632 0.094 0.091 1.0 Mg Mg1 1 0.292 0.456 0.361 1.0 Mg Mg2 1 0.771 0.428 0.494 1.0 Mg Mg3 1 0.721 0.126 0.300 1.0 Mg Mg4 1 0.521 0.606 0.158 1.0 Mg Mg5 1 0.791 0.715 0.693 1.0 Mg Mg6 1 0.823 0.217 0.694 1.0 Mg Mg7 1 0.740 0.921 0.486 1.0 Mg Mg8 1 0.138 0.271 0.007 1.0 Mg Mg9 1 0.036 0.760 0.048 1.0 Mg Mg10 1 0.585 0.234 0.885 1.0 Mg Mg11 1 0.514 0.736 0.906 1.0 Mg Mg12 1 0.265 0.699 0.567 1.0 Mg Mg13 1 0.262 0.198 0.549 1.0 Si Si14 1 0.032 0.946 0.859 1.0 Si Si15 1 0.011 0.436 0.185 1.0 Si Si16 1 0.828 0.630 0.323 1.0 Si Si17 1 0.326 0.448 0.733 1.0 Si Si18 1 0.008 0.533 0.858 1.0 Si Si19 1 0.201 0.070 0.201 1.0 Si Si20 1 0.191 0.953 0.373 1.0 Si Si21 1 0.309 0.019 0.725 1.0 [/CIF]

Mg6BC

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.397 _cell_length_b 6.446 _cell_length_c 6.446 _cell_angle_alpha 106.518 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6BC _chemical_formula_sum 'Mg6 B1 C1' _cell_volume 135.329 _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 B B0 1 0.000 0.027 0.973 1.0 C C1 1 0.500 0.473 0.527 1.0 Mg Mg2 1 0.000 0.207 0.434 1.0 Mg Mg3 1 0.000 0.566 0.793 1.0 Mg Mg4 1 0.000 0.622 0.378 1.0 Mg Mg5 1 0.500 0.307 0.067 1.0 Mg Mg6 1 0.500 0.933 0.693 1.0 Mg Mg7 1 0.500 0.865 0.135 1.0 [/CIF]

Th2(FeNi)5

Pmmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.992 _cell_length_b 5.043 _cell_length_c 8.641 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2(FeNi)5 _chemical_formula_sum 'Th2 Fe5 Ni5' _cell_volume 173.977 _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 0.500 0.000 1.0 Th Th1 1 0.000 0.000 0.500 1.0 Fe Fe2 1 0.000 0.500 0.338 1.0 Fe Fe3 1 0.000 0.000 0.833 1.0 Fe Fe4 1 0.000 0.000 0.167 1.0 Fe Fe5 1 0.000 0.500 0.662 1.0 Fe Fe6 1 0.500 0.500 0.500 1.0 Ni Ni7 1 0.500 0.000 0.000 1.0 Ni Ni8 1 0.500 0.752 0.250 1.0 Ni Ni9 1 0.500 0.248 0.750 1.0 Ni Ni10 1 0.500 0.248 0.250 1.0 Ni Ni11 1 0.500 0.752 0.750 1.0 [/CIF]

V6O7F5

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.631 _cell_length_b 5.631 _cell_length_c 7.621 _cell_angle_alpha 69.820 _cell_angle_beta 69.820 _cell_angle_gamma 69.551 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6O7F5 _chemical_formula_sum 'V6 O7 F5' _cell_volume 205.485 _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 V V0 1 0.666 0.666 0.830 1.0 V V1 1 0.334 0.334 0.662 1.0 V V2 1 0.660 0.660 0.327 1.0 V V3 1 0.346 0.346 0.192 1.0 V V4 1 0.999 0.999 0.500 1.0 V V5 1 0.999 0.999 0.002 1.0 O O6 1 0.633 0.032 0.666 1.0 O O7 1 0.976 0.367 0.329 1.0 O O8 1 0.434 0.434 0.366 1.0 O O9 1 0.693 0.300 0.002 1.0 O O10 1 0.032 0.633 0.666 1.0 O O11 1 0.367 0.976 0.329 1.0 O O12 1 0.300 0.693 0.002 1.0 F F13 1 0.231 0.231 0.965 1.0 F F14 1 0.566 0.566 0.626 1.0 F F15 1 0.896 0.896 0.297 1.0 F F16 1 0.099 0.099 0.706 1.0 F F17 1 0.768 0.768 0.032 1.0 [/CIF]

LiMn2O2F3

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.468 _cell_length_b 5.809 _cell_length_c 7.146 _cell_angle_alpha 69.757 _cell_angle_beta 90.000 _cell_angle_gamma 61.924 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMn2O2F3 _chemical_formula_sum 'Li2 Mn4 O4 F6' _cell_volume 184.193 _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 1.000 0.500 1.0 Li Li1 1 0.000 1.000 0.000 1.0 Mn Mn2 1 0.393 0.231 0.798 1.0 Mn Mn3 1 0.376 0.231 0.298 1.0 Mn Mn4 1 0.624 0.769 0.702 1.0 Mn Mn5 1 0.607 0.769 0.202 1.0 O O6 1 0.709 0.841 0.937 1.0 O O7 1 0.450 0.841 0.437 1.0 O O8 1 0.550 0.159 0.563 1.0 O O9 1 0.291 0.159 0.062 1.0 F F10 1 0.180 1.000 0.750 1.0 F F11 1 0.820 1.000 0.250 1.0 F F12 1 0.063 0.602 0.662 1.0 F F13 1 0.665 0.397 0.838 1.0 F F14 1 0.335 0.603 0.162 1.0 F F15 1 0.937 0.398 0.338 1.0 [/CIF]

Mg2Sn

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.058 _cell_length_b 5.058 _cell_length_c 6.274 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Sn _chemical_formula_sum 'Mg4 Sn2' _cell_volume 139.027 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.000 0.000 0.500 1.0 Mg Mg1 1 0.000 0.000 0.000 1.0 Mg Mg2 1 0.333 0.667 0.750 1.0 Mg Mg3 1 0.667 0.333 0.250 1.0 Sn Sn4 1 0.333 0.667 0.250 1.0 Sn Sn5 1 0.667 0.333 0.750 1.0 [/CIF]

Zn(SbO3)2

P4_2/mnm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.678 _cell_length_b 4.678 _cell_length_c 9.302 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(SbO3)2 _chemical_formula_sum 'Zn2 Sb4 O12' _cell_volume 203.593 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.000 0.000 0.000 1.0 Zn Zn1 1 0.500 0.500 0.500 1.0 Sb Sb2 1 0.500 0.500 0.832 1.0 Sb Sb3 1 0.000 0.000 0.332 1.0 Sb Sb4 1 0.500 0.500 0.168 1.0 Sb Sb5 1 0.000 0.000 0.668 1.0 O O6 1 0.699 0.699 0.673 1.0 O O7 1 0.301 0.301 0.673 1.0 O O8 1 0.699 0.699 0.327 1.0 O O9 1 0.199 0.801 0.173 1.0 O O10 1 0.801 0.199 0.173 1.0 O O11 1 0.801 0.199 0.827 1.0 O O12 1 0.311 0.311 0.000 1.0 O O13 1 0.189 0.811 0.500 1.0 O O14 1 0.811 0.189 0.500 1.0 O O15 1 0.689 0.689 0.000 1.0 O O16 1 0.301 0.301 0.327 1.0 O O17 1 0.199 0.801 0.827 1.0 [/CIF]

Sr3ScN3

P6_3/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.988 _cell_length_b 7.988 _cell_length_c 5.388 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3ScN3 _chemical_formula_sum 'Sr6 Sc2 N6' _cell_volume 297.691 _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 0.930 0.658 0.250 1.0 Sr Sr1 1 0.728 0.070 0.250 1.0 Sr Sr2 1 0.342 0.272 0.250 1.0 Sr Sr3 1 0.070 0.342 0.750 1.0 Sr Sr4 1 0.272 0.930 0.750 1.0 Sr Sr5 1 0.658 0.728 0.750 1.0 Sc Sc6 1 0.667 0.333 0.750 1.0 Sc Sc7 1 0.333 0.667 0.250 1.0 N N8 1 0.903 0.610 0.750 1.0 N N9 1 0.707 0.097 0.750 1.0 N N10 1 0.390 0.293 0.750 1.0 N N11 1 0.097 0.390 0.250 1.0 N N12 1 0.293 0.903 0.250 1.0 N N13 1 0.610 0.707 0.250 1.0 [/CIF]

Hf2TcPt

Immm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.157 _cell_length_b 11.157 _cell_length_c 11.157 _cell_angle_alpha 128.534 _cell_angle_beta 115.991 _cell_angle_gamma 86.491 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TcPt _chemical_formula_sum 'Hf2 Tc1 Pt1' _cell_volume 931.031 _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 0.000 0.236 0.236 1.0 Hf Hf1 1 0.000 0.764 0.764 1.0 Tc Tc2 1 0.000 0.000 0.000 1.0 Pt Pt3 1 0.000 0.500 0.500 1.0 [/CIF]

LuCrO5

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.036 _cell_length_b 8.159 _cell_length_c 11.415 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 92.136 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuCrO5 _chemical_formula_sum 'Lu8 Cr8 O40' _cell_volume 747.976 _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 Lu Lu0 1 0.867 0.660 0.559 1.0 Lu Lu1 1 0.133 0.340 0.441 1.0 Lu Lu2 1 0.633 0.840 0.059 1.0 Lu Lu3 1 0.367 0.160 0.941 1.0 Lu Lu4 1 0.072 0.823 0.076 1.0 Lu Lu5 1 0.928 0.177 0.924 1.0 Lu Lu6 1 0.428 0.677 0.576 1.0 Lu Lu7 1 0.572 0.323 0.424 1.0 Cr Cr8 1 0.136 0.001 0.672 1.0 Cr Cr9 1 0.864 0.999 0.328 1.0 Cr Cr10 1 0.364 0.499 0.172 1.0 Cr Cr11 1 0.636 0.501 0.828 1.0 Cr Cr12 1 0.363 0.955 0.310 1.0 Cr Cr13 1 0.637 0.045 0.690 1.0 Cr Cr14 1 0.137 0.545 0.810 1.0 Cr Cr15 1 0.863 0.455 0.190 1.0 O O16 1 0.307 0.914 0.628 1.0 O O17 1 0.693 0.086 0.372 1.0 O O18 1 0.193 0.586 0.128 1.0 O O19 1 0.807 0.414 0.872 1.0 O O20 1 0.156 0.604 0.513 1.0 O O21 1 0.844 0.396 0.487 1.0 O O22 1 0.344 0.896 0.013 1.0 O O23 1 0.656 0.104 0.987 1.0 O O24 1 0.659 0.566 0.687 1.0 O O25 1 0.341 0.434 0.313 1.0 O O26 1 0.841 0.934 0.187 1.0 O O27 1 0.159 0.066 0.813 1.0 O O28 1 0.424 0.814 0.403 1.0 O O29 1 0.576 0.186 0.597 1.0 O O30 1 0.076 0.686 0.903 1.0 O O31 1 0.924 0.314 0.097 1.0 O O32 1 0.901 0.842 0.416 1.0 O O33 1 0.099 0.158 0.584 1.0 O O34 1 0.599 0.658 0.916 1.0 O O35 1 0.401 0.342 0.084 1.0 O O36 1 0.987 0.857 0.665 1.0 O O37 1 0.013 0.143 0.335 1.0 O O38 1 0.513 0.643 0.165 1.0 O O39 1 0.487 0.357 0.835 1.0 O O40 1 0.182 0.891 0.255 1.0 O O41 1 0.818 0.109 0.745 1.0 O O42 1 0.318 0.609 0.755 1.0 O O43 1 0.682 0.391 0.245 1.0 O O44 1 0.488 0.981 0.193 1.0 O O45 1 0.512 0.019 0.807 1.0 O O46 1 0.012 0.519 0.693 1.0 O O47 1 0.988 0.481 0.307 1.0 O O48 1 0.639 0.584 0.460 1.0 O O49 1 0.361 0.416 0.540 1.0 O O50 1 0.861 0.916 0.960 1.0 O O51 1 0.139 0.084 0.040 1.0 O O52 1 0.848 0.635 0.119 1.0 O O53 1 0.152 0.365 0.881 1.0 O O54 1 0.652 0.865 0.619 1.0 O O55 1 0.348 0.135 0.381 1.0 [/CIF]

Ho5(Ge5Os2)2

P4/mbm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.995 _cell_length_b 12.995 _cell_length_c 4.287 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho5(Ge5Os2)2 _chemical_formula_sum 'Ho10 Ge20 Os8' _cell_volume 723.926 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.500 0.500 0.000 1.0 Ho Ho1 1 1.000 0.000 0.000 1.0 Ho Ho2 1 0.672 0.172 0.500 1.0 Ho Ho3 1 0.328 0.828 0.500 1.0 Ho Ho4 1 0.172 0.328 0.500 1.0 Ho Ho5 1 0.828 0.672 0.500 1.0 Ho Ho6 1 0.882 0.382 0.500 1.0 Ho Ho7 1 0.118 0.618 0.500 1.0 Ho Ho8 1 0.382 0.118 0.500 1.0 Ho Ho9 1 0.618 0.882 0.500 1.0 Ge Ge10 1 0.568 0.068 0.000 1.0 Ge Ge11 1 0.432 0.932 0.000 1.0 Ge Ge12 1 0.068 0.432 0.000 1.0 Ge Ge13 1 0.932 0.568 0.000 1.0 Ge Ge14 1 0.665 0.699 0.000 1.0 Ge Ge15 1 0.335 0.301 0.000 1.0 Ge Ge16 1 0.165 0.801 0.000 1.0 Ge Ge17 1 0.835 0.199 0.000 1.0 Ge Ge18 1 0.301 0.665 0.000 1.0 Ge Ge19 1 0.699 0.335 0.000 1.0 Ge Ge20 1 0.199 0.165 0.000 1.0 Ge Ge21 1 0.801 0.835 0.000 1.0 Ge Ge22 1 0.658 0.508 0.500 1.0 Ge Ge23 1 0.342 0.492 0.500 1.0 Ge Ge24 1 0.158 0.992 0.500 1.0 Ge Ge25 1 0.842 0.008 0.500 1.0 Ge Ge26 1 0.492 0.658 0.500 1.0 Ge Ge27 1 0.508 0.342 0.500 1.0 Ge Ge28 1 0.008 0.158 0.500 1.0 Ge Ge29 1 0.992 0.842 0.500 1.0 Os Os30 1 0.747 0.519 0.000 1.0 Os Os31 1 0.253 0.481 0.000 1.0 Os Os32 1 0.247 0.981 0.000 1.0 Os Os33 1 0.753 0.019 0.000 1.0 Os Os34 1 0.481 0.747 0.000 1.0 Os Os35 1 0.519 0.253 0.000 1.0 Os Os36 1 0.019 0.247 0.000 1.0 Os Os37 1 0.981 0.753 0.000 1.0 [/CIF]

Li3NiPCO7

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.945 _cell_length_b 8.350 _cell_length_c 12.836 _cell_angle_alpha 90.413 _cell_angle_beta 90.100 _cell_angle_gamma 94.798 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3NiPCO7 _chemical_formula_sum 'Li12 Ni4 P4 C4 O28' _cell_volume 528.156 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.235 0.097 0.124 1.0 Li Li1 1 0.231 0.101 0.629 1.0 Li Li2 1 0.754 0.279 0.513 1.0 Li Li3 1 0.751 0.273 0.247 1.0 Li Li4 1 0.766 0.280 0.741 1.0 Li Li5 1 0.219 0.348 0.869 1.0 Li Li6 1 0.244 0.719 0.982 1.0 Li Li7 1 0.246 0.721 0.263 1.0 Li Li8 1 0.249 0.724 0.494 1.0 Li Li9 1 0.246 0.720 0.762 1.0 Li Li10 1 0.766 0.901 0.378 1.0 Li Li11 1 0.767 0.901 0.871 1.0 Ni Ni12 1 0.752 0.266 0.996 1.0 Ni Ni13 1 0.209 0.333 0.376 1.0 Ni Ni14 1 0.794 0.667 0.124 1.0 Ni Ni15 1 0.793 0.666 0.625 1.0 P P16 1 0.272 0.413 0.124 1.0 P P17 1 0.277 0.413 0.625 1.0 P P18 1 0.721 0.585 0.374 1.0 P P19 1 0.715 0.587 0.877 1.0 C C20 1 0.297 0.039 0.373 1.0 C C21 1 0.296 0.041 0.883 1.0 C C22 1 0.703 0.959 0.625 1.0 C C23 1 0.706 0.961 0.123 1.0 O O24 1 0.047 0.073 0.881 1.0 O O25 1 0.049 0.077 0.373 1.0 O O26 1 0.646 0.111 0.118 1.0 O O27 1 0.640 0.107 0.625 1.0 O O28 1 0.489 0.156 0.372 1.0 O O29 1 0.490 0.157 0.890 1.0 O O30 1 0.175 0.308 0.530 1.0 O O31 1 0.152 0.309 0.032 1.0 O O32 1 0.185 0.309 0.220 1.0 O O33 1 0.179 0.310 0.719 1.0 O O34 1 0.830 0.418 0.374 1.0 O O35 1 0.823 0.419 0.876 1.0 O O36 1 0.594 0.438 0.624 1.0 O O37 1 0.591 0.431 0.114 1.0 O O38 1 0.405 0.562 0.374 1.0 O O39 1 0.402 0.571 0.877 1.0 O O40 1 0.174 0.583 0.128 1.0 O O41 1 0.168 0.581 0.624 1.0 O O42 1 0.824 0.692 0.468 1.0 O O43 1 0.822 0.690 0.280 1.0 O O44 1 0.828 0.688 0.783 1.0 O O45 1 0.827 0.693 0.970 1.0 O O46 1 0.513 0.848 0.127 1.0 O O47 1 0.514 0.841 0.624 1.0 O O48 1 0.358 0.892 0.375 1.0 O O49 1 0.362 0.894 0.874 1.0 O O50 1 0.953 0.925 0.125 1.0 O O51 1 0.953 0.923 0.625 1.0 [/CIF]

LiBe2Ir

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.872 _cell_length_b 3.872 _cell_length_c 3.872 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBe2Ir _chemical_formula_sum 'Li1 Be2 Ir1' _cell_volume 41.063 _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 0.750 0.750 0.750 1.0 Be Be1 1 0.500 0.500 0.500 1.0 Be Be2 1 0.000 0.000 0.000 1.0 Ir Ir3 1 0.250 0.250 0.250 1.0 [/CIF]

LiCu2(CO3)3

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.764 _cell_length_b 7.750 _cell_length_c 7.599 _cell_angle_alpha 111.188 _cell_angle_beta 108.976 _cell_angle_gamma 108.728 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCu2(CO3)3 _chemical_formula_sum 'Li2 Cu4 C6 O18' _cell_volume 349.778 _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 0.254 0.521 0.720 1.0 Li Li1 1 0.838 0.844 0.837 1.0 Cu Cu2 1 0.018 0.560 0.147 1.0 Cu Cu3 1 0.161 0.025 0.560 1.0 Cu Cu4 1 0.472 0.431 0.437 1.0 Cu Cu5 1 0.566 0.158 0.019 1.0 C C6 1 0.155 0.280 0.971 1.0 C C7 1 0.270 0.957 0.138 1.0 C C8 1 0.386 0.798 0.572 1.0 C C9 1 0.578 0.401 0.806 1.0 C C10 1 0.806 0.594 0.403 1.0 C C11 1 0.955 0.159 0.286 1.0 O O12 1 0.068 0.389 0.929 1.0 O O13 1 0.068 0.082 0.832 1.0 O O14 1 0.079 0.810 0.042 1.0 O O15 1 0.093 0.355 0.391 1.0 O O16 1 0.383 0.968 0.698 1.0 O O17 1 0.314 0.735 0.371 1.0 O O18 1 0.382 0.336 0.749 1.0 O O19 1 0.466 0.711 0.663 1.0 O O20 1 0.382 0.936 0.045 1.0 O O21 1 0.336 0.372 0.141 1.0 O O22 1 0.345 0.120 0.330 1.0 O O23 1 0.697 0.381 0.956 1.0 O O24 1 0.664 0.491 0.723 1.0 O O25 1 0.739 0.694 0.511 1.0 O O26 1 0.726 0.392 0.322 1.0 O O27 1 0.961 0.701 0.382 1.0 O O28 1 0.940 0.051 0.383 1.0 O O29 1 0.820 0.060 0.082 1.0 [/CIF]

BaTb2(MoO4)4

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.910 _cell_length_b 6.910 _cell_length_c 19.564 _cell_angle_alpha 89.412 _cell_angle_beta 89.412 _cell_angle_gamma 134.533 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTb2(MoO4)4 _chemical_formula_sum 'Ba2 Tb4 Mo8 O32' _cell_volume 665.574 _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 0.532 0.468 0.750 1.0 Ba Ba1 1 0.468 0.532 0.250 1.0 Tb Tb2 1 0.645 0.348 0.967 1.0 Tb Tb3 1 0.355 0.652 0.033 1.0 Tb Tb4 1 0.652 0.355 0.533 1.0 Tb Tb5 1 0.348 0.645 0.467 1.0 Mo Mo6 1 0.931 0.047 0.591 1.0 Mo Mo7 1 0.069 0.953 0.409 1.0 Mo Mo8 1 0.953 0.069 0.909 1.0 Mo Mo9 1 0.047 0.931 0.091 1.0 Mo Mo10 1 0.243 0.764 0.649 1.0 Mo Mo11 1 0.757 0.236 0.351 1.0 Mo Mo12 1 0.236 0.757 0.851 1.0 Mo Mo13 1 0.764 0.243 0.149 1.0 O O14 1 0.676 0.019 0.545 1.0 O O15 1 0.324 0.981 0.455 1.0 O O16 1 0.981 0.324 0.955 1.0 O O17 1 0.019 0.676 0.045 1.0 O O18 1 0.422 0.905 0.933 1.0 O O19 1 0.578 0.095 0.067 1.0 O O20 1 0.095 0.578 0.567 1.0 O O21 1 0.905 0.422 0.433 1.0 O O22 1 0.801 0.965 0.830 1.0 O O23 1 0.199 0.035 0.170 1.0 O O24 1 0.035 0.199 0.670 1.0 O O25 1 0.965 0.801 0.330 1.0 O O26 1 0.719 0.814 0.103 1.0 O O27 1 0.281 0.186 0.897 1.0 O O28 1 0.186 0.281 0.397 1.0 O O29 1 0.814 0.719 0.603 1.0 O O30 1 0.412 0.117 0.634 1.0 O O31 1 0.588 0.883 0.366 1.0 O O32 1 0.883 0.588 0.866 1.0 O O33 1 0.117 0.412 0.134 1.0 O O34 1 0.726 0.758 0.965 1.0 O O35 1 0.274 0.242 0.035 1.0 O O36 1 0.242 0.274 0.535 1.0 O O37 1 0.758 0.726 0.465 1.0 O O38 1 0.486 0.763 0.674 1.0 O O39 1 0.514 0.237 0.326 1.0 O O40 1 0.237 0.514 0.826 1.0 O O41 1 0.763 0.486 0.174 1.0 O O42 1 0.404 0.015 0.788 1.0 O O43 1 0.596 0.985 0.212 1.0 O O44 1 0.985 0.596 0.712 1.0 O O45 1 0.015 0.404 0.288 1.0 [/CIF]

Rb2LiAsO4

Cmc2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.698 _cell_length_b 6.698 _cell_length_c 8.009 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 127.631 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2LiAsO4 _chemical_formula_sum 'Rb4 Li2 As2 O8' _cell_volume 284.524 _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 0.939 0.061 0.849 1.0 Rb Rb1 1 0.061 0.939 0.349 1.0 Rb Rb2 1 0.397 0.603 0.497 1.0 Rb Rb3 1 0.603 0.397 0.997 1.0 Li Li4 1 0.204 0.796 0.769 1.0 Li Li5 1 0.796 0.204 0.269 1.0 As As6 1 0.311 0.689 0.055 1.0 As As7 1 0.689 0.311 0.555 1.0 O O8 1 0.118 0.407 0.160 1.0 O O9 1 0.882 0.593 0.660 1.0 O O10 1 0.366 0.634 0.855 1.0 O O11 1 0.634 0.366 0.355 1.0 O O12 1 0.593 0.882 0.160 1.0 O O13 1 0.407 0.118 0.660 1.0 O O14 1 0.832 0.168 0.524 1.0 O O15 1 0.168 0.832 0.024 1.0 [/CIF]

TeH18C9S6N3Cl

Pna2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.454 _cell_length_b 14.614 _cell_length_c 15.634 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeH18C9S6N3Cl _chemical_formula_sum 'Te4 H72 C36 S24 N12 Cl4' _cell_volume 2160.037 _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 Te Te0 1 0.666 0.997 0.028 1.0 Te Te1 1 0.334 0.497 0.972 1.0 Te Te2 1 0.834 0.497 0.528 1.0 Te Te3 1 0.166 0.997 0.472 1.0 H H4 1 0.984 0.668 0.194 1.0 H H5 1 0.016 0.168 0.806 1.0 H H6 1 0.516 0.168 0.694 1.0 H H7 1 0.484 0.668 0.306 1.0 H H8 1 0.853 0.748 0.231 1.0 H H9 1 0.147 0.248 0.769 1.0 H H10 1 0.647 0.248 0.731 1.0 H H11 1 0.353 0.748 0.269 1.0 H H12 1 0.033 0.758 0.266 1.0 H H13 1 0.967 0.258 0.734 1.0 H H14 1 0.467 0.258 0.766 1.0 H H15 1 0.533 0.758 0.234 1.0 H H16 1 0.136 0.767 0.036 1.0 H H17 1 0.864 0.267 0.964 1.0 H H18 1 0.364 0.267 0.536 1.0 H H19 1 0.636 0.767 0.464 1.0 H H20 1 0.200 0.852 0.109 1.0 H H21 1 0.800 0.352 0.891 1.0 H H22 1 0.300 0.352 0.609 1.0 H H23 1 0.700 0.852 0.391 1.0 H H24 1 0.192 0.735 0.141 1.0 H H25 1 0.808 0.235 0.859 1.0 H H26 1 0.308 0.235 0.641 1.0 H H27 1 0.692 0.735 0.359 1.0 H H28 1 0.057 0.120 0.004 1.0 H H29 1 0.943 0.620 0.996 1.0 H H30 1 0.443 0.620 0.504 1.0 H H31 1 0.557 0.120 0.496 1.0 H H32 1 0.110 0.216 0.065 1.0 H H33 1 0.890 0.716 0.935 1.0 H H34 1 0.390 0.716 0.565 1.0 H H35 1 0.610 0.216 0.435 1.0 H H36 1 0.216 0.182 0.976 1.0 H H37 1 0.784 0.682 0.024 1.0 H H38 1 0.284 0.682 0.476 1.0 H H39 1 0.716 0.182 0.524 1.0 H H40 1 0.229 0.036 0.207 1.0 H H41 1 0.771 0.536 0.793 1.0 H H42 1 0.271 0.536 0.707 1.0 H H43 1 0.729 0.036 0.293 1.0 H H44 1 0.120 0.135 0.196 1.0 H H45 1 0.880 0.635 0.804 1.0 H H46 1 0.380 0.635 0.696 1.0 H H47 1 0.620 0.135 0.304 1.0 H H48 1 0.065 0.030 0.148 1.0 H H49 1 0.935 0.530 0.852 1.0 H H50 1 0.435 0.530 0.648 1.0 H H51 1 0.565 0.030 0.352 1.0 H H52 1 0.777 0.932 0.686 1.0 H H53 1 0.223 0.432 0.314 1.0 H H54 1 0.723 0.432 0.186 1.0 H H55 1 0.277 0.932 0.814 1.0 H H56 1 0.621 1.000 0.679 1.0 H H57 1 0.379 0.500 0.321 1.0 H H58 1 0.879 0.500 0.179 1.0 H H59 1 0.121 1.000 0.821 1.0 H H60 1 0.626 0.889 0.631 1.0 H H61 1 0.374 0.389 0.369 1.0 H H62 1 0.874 0.389 0.131 1.0 H H63 1 0.126 0.889 0.869 1.0 H H64 1 0.511 0.789 0.688 1.0 H H65 1 0.489 0.289 0.312 1.0 H H66 1 0.989 0.289 0.188 1.0 H H67 1 0.011 0.789 0.812 1.0 H H68 1 0.569 0.745 0.789 1.0 H H69 1 0.431 0.245 0.211 1.0 H H70 1 0.931 0.245 0.289 1.0 H H71 1 0.069 0.745 0.711 1.0 H H72 1 0.415 0.815 0.783 1.0 H H73 1 0.585 0.315 0.217 1.0 H H74 1 0.085 0.315 0.283 1.0 H H75 1 0.915 0.815 0.717 1.0 C C76 1 0.964 0.740 0.212 1.0 C C77 1 0.036 0.240 0.788 1.0 C C78 1 0.536 0.240 0.712 1.0 C C79 1 0.464 0.740 0.288 1.0 C C80 1 0.139 0.788 0.104 1.0 C C81 1 0.861 0.288 0.896 1.0 C C82 1 0.361 0.288 0.604 1.0 C C83 1 0.639 0.788 0.396 1.0 C C84 1 0.150 0.157 0.028 1.0 C C85 1 0.850 0.657 0.972 1.0 C C86 1 0.350 0.657 0.528 1.0 C C87 1 0.650 0.157 0.472 1.0 C C88 1 0.158 0.073 0.164 1.0 C C89 1 0.842 0.573 0.836 1.0 C C90 1 0.342 0.573 0.664 1.0 C C91 1 0.658 0.073 0.336 1.0 C C92 1 0.661 0.930 0.686 1.0 C C93 1 0.339 0.430 0.314 1.0 C C94 1 0.839 0.430 0.186 1.0 C C95 1 0.161 0.930 0.814 1.0 C C96 1 0.521 0.804 0.756 1.0 C C97 1 0.479 0.304 0.244 1.0 C C98 1 0.979 0.304 0.256 1.0 C C99 1 0.021 0.804 0.744 1.0 C C100 1 0.903 0.859 0.105 1.0 C C101 1 0.097 0.359 0.895 1.0 C C102 1 0.597 0.359 0.605 1.0 C C103 1 0.403 0.859 0.395 1.0 C C104 1 0.359 0.066 0.064 1.0 C C105 1 0.641 0.566 0.936 1.0 C C106 1 0.141 0.566 0.564 1.0 C C107 1 0.859 0.066 0.436 1.0 C C108 1 0.634 0.923 0.842 1.0 C C109 1 0.366 0.423 0.158 1.0 C C110 1 0.866 0.423 0.342 1.0 C C111 1 0.134 0.923 0.658 1.0 S S112 1 0.737 0.874 0.151 1.0 S S113 1 0.263 0.374 0.849 1.0 S S114 1 0.763 0.374 0.651 1.0 S S115 1 0.237 0.874 0.349 1.0 S S116 1 0.944 0.922 0.016 1.0 S S117 1 0.056 0.422 0.984 1.0 S S118 1 0.556 0.422 0.516 1.0 S S119 1 0.444 0.922 0.484 1.0 S S120 1 0.446 0.990 0.132 1.0 S S121 1 0.554 0.490 0.868 1.0 S S122 1 0.054 0.490 0.632 1.0 S S123 1 0.946 0.990 0.368 1.0 S S124 1 0.443 0.097 0.971 1.0 S S125 1 0.557 0.597 0.029 1.0 S S126 1 0.057 0.597 0.471 1.0 S S127 1 0.943 0.097 0.529 1.0 S S128 1 0.571 0.866 0.931 1.0 S S129 1 0.429 0.366 0.069 1.0 S S130 1 0.929 0.366 0.431 1.0 S S131 1 0.071 0.866 0.569 1.0 S S132 1 0.726 0.024 0.852 1.0 S S133 1 0.274 0.524 0.148 1.0 S S134 1 0.774 0.524 0.352 1.0 S S135 1 0.226 0.024 0.648 1.0 N N136 1 0.996 0.799 0.139 1.0 N N137 1 0.004 0.299 0.861 1.0 N N138 1 0.504 0.299 0.639 1.0 N N139 1 0.496 0.799 0.361 1.0 N N140 1 0.231 0.098 0.085 1.0 N N141 1 0.769 0.598 0.915 1.0 N N142 1 0.269 0.598 0.585 1.0 N N143 1 0.731 0.098 0.415 1.0 N N144 1 0.608 0.887 0.764 1.0 N N145 1 0.392 0.387 0.236 1.0 N N146 1 0.892 0.387 0.264 1.0 N N147 1 0.108 0.887 0.736 1.0 Cl Cl148 1 0.755 0.146 0.103 1.0 Cl Cl149 1 0.245 0.646 0.897 1.0 Cl Cl150 1 0.745 0.646 0.603 1.0 Cl Cl151 1 0.255 0.146 0.397 1.0 [/CIF]

LuCo3P2

Pmmn

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.646 _cell_length_b 10.455 _cell_length_c 12.042 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuCo3P2 _chemical_formula_sum 'Lu6 Co18 P12' _cell_volume 459.040 _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 Lu Lu0 1 0.000 0.500 0.523 1.0 Lu Lu1 1 0.500 0.000 0.477 1.0 Lu Lu2 1 0.500 0.819 0.206 1.0 Lu Lu3 1 0.500 0.181 0.206 1.0 Lu Lu4 1 0.000 0.681 0.794 1.0 Lu Lu5 1 0.000 0.319 0.794 1.0 Co Co6 1 0.500 0.500 0.160 1.0 Co Co7 1 0.000 0.000 0.840 1.0 Co Co8 1 0.500 0.500 0.704 1.0 Co Co9 1 0.000 0.000 0.296 1.0 Co Co10 1 0.000 0.500 0.987 1.0 Co Co11 1 0.500 0.000 0.013 1.0 Co Co12 1 0.500 0.333 0.995 1.0 Co Co13 1 0.500 0.667 0.995 1.0 Co Co14 1 0.000 0.167 0.005 1.0 Co Co15 1 0.000 0.833 0.005 1.0 Co Co16 1 0.500 0.297 0.431 1.0 Co Co17 1 0.500 0.703 0.431 1.0 Co Co18 1 0.000 0.203 0.569 1.0 Co Co19 1 0.000 0.797 0.569 1.0 Co Co20 1 0.500 0.878 0.709 1.0 Co Co21 1 0.500 0.122 0.709 1.0 Co Co22 1 0.000 0.622 0.291 1.0 Co Co23 1 0.000 0.378 0.291 1.0 P P24 1 0.500 0.500 0.883 1.0 P P25 1 0.000 0.000 0.117 1.0 P P26 1 0.500 0.500 0.346 1.0 P P27 1 0.000 0.000 0.654 1.0 P P28 1 0.500 0.313 0.617 1.0 P P29 1 0.500 0.687 0.617 1.0 P P30 1 0.000 0.187 0.383 1.0 P P31 1 0.000 0.813 0.383 1.0 P P32 1 0.500 0.846 0.891 1.0 P P33 1 0.500 0.154 0.891 1.0 P P34 1 0.000 0.654 0.109 1.0 P P35 1 0.000 0.346 0.109 1.0 [/CIF]

Cr2Se3

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.861 _cell_length_b 7.301 _cell_length_c 8.585 _cell_angle_alpha 90.455 _cell_angle_beta 104.357 _cell_angle_gamma 105.262 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Se3 _chemical_formula_sum 'Cr8 Se12' _cell_volume 400.708 _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 0.494 0.241 0.022 1.0 Cr Cr1 1 0.815 0.567 0.335 1.0 Cr Cr2 1 0.180 0.909 0.677 1.0 Cr Cr3 1 0.506 0.759 0.978 1.0 Cr Cr4 1 0.820 0.091 0.323 1.0 Cr Cr5 1 0.185 0.433 0.665 1.0 Cr Cr6 1 0.835 0.329 0.822 1.0 Cr Cr7 1 0.165 0.671 0.178 1.0 Se Se8 1 0.773 0.075 0.022 1.0 Se Se9 1 0.103 0.404 0.363 1.0 Se Se10 1 0.451 0.741 0.684 1.0 Se Se11 1 0.227 0.925 0.978 1.0 Se Se12 1 0.549 0.259 0.316 1.0 Se Se13 1 0.897 0.596 0.637 1.0 Se Se14 1 0.556 0.767 0.290 1.0 Se Se15 1 0.910 0.107 0.631 1.0 Se Se16 1 0.226 0.438 0.976 1.0 Se Se17 1 0.444 0.233 0.710 1.0 Se Se18 1 0.774 0.562 0.024 1.0 Se Se19 1 0.090 0.893 0.369 1.0 [/CIF]

Li4V3Cr3(FeO8)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.879 _cell_length_b 5.913 _cell_length_c 9.591 _cell_angle_alpha 90.570 _cell_angle_beta 89.806 _cell_angle_gamma 119.618 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4V3Cr3(FeO8)2 _chemical_formula_sum 'Li4 V3 Cr3 Fe2 O16' _cell_volume 289.804 _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 0.328 0.667 0.109 1.0 Li Li1 1 0.002 0.002 0.003 1.0 Li Li2 1 1.000 0.998 0.504 1.0 Li Li3 1 0.661 0.338 0.607 1.0 V V4 1 0.823 0.658 0.284 1.0 V V5 1 0.173 0.829 0.785 1.0 V V6 1 0.339 0.162 0.286 1.0 Cr Cr7 1 0.662 0.832 0.786 1.0 Cr Cr8 1 0.169 0.339 0.786 1.0 Cr Cr9 1 0.832 0.170 0.286 1.0 Fe Fe10 1 0.340 0.662 0.509 1.0 Fe Fe11 1 0.680 0.335 0.008 1.0 O O12 1 0.674 0.836 0.400 1.0 O O13 1 0.477 0.522 0.660 1.0 O O14 1 0.324 0.678 0.896 1.0 O O15 1 0.006 0.994 0.691 1.0 O O16 1 0.000 0.994 0.189 1.0 O O17 1 0.175 0.320 0.397 1.0 O O18 1 0.466 0.964 0.665 1.0 O O19 1 0.036 0.534 0.665 1.0 O O20 1 0.839 0.162 0.903 1.0 O O21 1 0.156 0.827 0.394 1.0 O O22 1 0.960 0.479 0.162 1.0 O O23 1 0.506 0.041 0.164 1.0 O O24 1 0.667 0.339 0.397 1.0 O O25 1 0.850 0.675 0.895 1.0 O O26 1 0.528 0.493 0.165 1.0 O O27 1 0.328 0.151 0.895 1.0 [/CIF]

Li3CoNi3O8

R-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.836 _cell_length_b 5.762 _cell_length_c 5.762 _cell_angle_alpha 60.000 _cell_angle_beta 60.418 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3CoNi3O8 _chemical_formula_sum 'Li3 Co1 Ni3 O8' _cell_volume 137.870 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.000 0.000 1.0 Li Li1 1 0.500 0.000 0.500 1.0 Li Li2 1 0.500 0.500 0.500 1.0 Co Co3 1 0.000 0.000 0.000 1.0 Ni Ni4 1 0.000 0.000 0.500 1.0 Ni Ni5 1 0.000 0.500 0.000 1.0 Ni Ni6 1 0.000 0.500 0.500 1.0 O O7 1 0.217 0.228 0.012 1.0 O O8 1 0.217 0.228 0.543 1.0 O O9 1 0.217 0.760 0.012 1.0 O O10 1 0.218 0.739 0.521 1.0 O O11 1 0.782 0.261 0.479 1.0 O O12 1 0.783 0.240 0.988 1.0 O O13 1 0.783 0.772 0.457 1.0 O O14 1 0.783 0.772 0.988 1.0 [/CIF]

Na2MgV2(OF)4

Pm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.880 _cell_length_b 6.751 _cell_length_c 7.264 _cell_angle_alpha 119.480 _cell_angle_beta 90.004 _cell_angle_gamma 90.008 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2MgV2(OF)4 _chemical_formula_sum 'Na2 Mg1 V2 O4 F4' _cell_volume 165.629 _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 0.259 0.358 0.818 1.0 Na Na1 1 0.759 0.669 0.200 1.0 Mg Mg2 1 0.759 0.391 0.498 1.0 V V3 1 0.759 0.898 0.789 1.0 V V4 1 0.259 0.112 0.163 1.0 O O5 1 0.759 0.701 0.528 1.0 O O6 1 0.259 0.289 0.452 1.0 O O7 1 0.259 0.941 0.859 1.0 O O8 1 0.759 0.098 0.131 1.0 F F9 1 0.260 0.397 0.141 1.0 F F10 1 0.759 0.593 0.817 1.0 F F11 1 0.759 0.159 0.744 1.0 F F12 1 0.259 0.835 0.183 1.0 [/CIF]

CdGeN2

I-42d

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.564 _cell_length_b 4.922 _cell_length_c 8.682 _cell_angle_alpha 90.000 _cell_angle_beta 141.281 _cell_angle_gamma 116.251 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdGeN2 _chemical_formula_sum 'Cd2 Ge2 N4' _cell_volume 105.159 _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 0.000 0.500 0.750 1.0 Cd Cd1 1 0.000 0.000 0.500 1.0 Ge Ge2 1 0.000 0.500 0.250 1.0 Ge Ge3 1 0.000 0.000 0.000 1.0 N N4 1 0.500 0.069 0.125 1.0 N N5 1 0.500 0.931 0.625 1.0 N N6 1 0.361 0.431 0.306 1.0 N N7 1 0.639 0.569 0.944 1.0 [/CIF]

La5Sm3Co7CuO24

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.632 _cell_length_b 7.659 _cell_length_c 7.659 _cell_angle_alpha 89.844 _cell_angle_beta 90.040 _cell_angle_gamma 90.040 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5Sm3Co7CuO24 _chemical_formula_sum 'La5 Sm3 Co7 Cu1 O24' _cell_volume 447.713 _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 0.248 0.249 0.251 1.0 La La1 1 0.248 0.249 0.749 1.0 La La2 1 0.248 0.751 0.251 1.0 La La3 1 0.248 0.751 0.749 1.0 La La4 1 0.751 0.751 0.251 1.0 Sm Sm5 1 0.752 0.248 0.252 1.0 Sm Sm6 1 0.752 0.249 0.749 1.0 Sm Sm7 1 0.752 0.752 0.748 1.0 Co Co8 1 0.999 0.000 1.000 1.0 Co Co9 1 0.999 0.000 0.500 1.0 Co Co10 1 0.998 0.499 0.999 1.0 Co Co11 1 0.999 0.500 0.500 1.0 Co Co12 1 0.501 0.000 0.000 1.0 Co Co13 1 0.502 0.001 0.501 1.0 Co Co14 1 0.501 0.500 0.500 1.0 Cu Cu15 1 0.501 0.500 1.000 1.0 O O16 1 0.250 1.000 1.000 1.0 O O17 1 0.245 1.000 0.500 1.0 O O18 1 0.244 0.499 0.999 1.0 O O19 1 0.250 0.500 0.500 1.0 O O20 1 0.750 0.003 0.997 1.0 O O21 1 0.755 0.003 0.503 1.0 O O22 1 0.755 0.498 0.998 1.0 O O23 1 0.750 0.497 0.503 1.0 O O24 1 0.995 0.245 1.000 1.0 O O25 1 0.994 0.250 0.500 1.0 O O26 1 0.997 0.755 0.997 1.0 O O27 1 0.997 0.750 0.503 1.0 O O28 1 0.507 0.247 0.000 1.0 O O29 1 0.504 0.253 0.502 1.0 O O30 1 0.504 0.753 0.996 1.0 O O31 1 0.504 0.747 0.501 1.0 O O32 1 0.997 0.003 0.250 1.0 O O33 1 0.994 0.000 0.750 1.0 O O34 1 0.997 0.497 0.255 1.0 O O35 1 0.995 0.500 0.745 1.0 O O36 1 0.504 0.001 0.247 1.0 O O37 1 0.504 0.002 0.753 1.0 O O38 1 0.504 0.496 0.253 1.0 O O39 1 0.507 0.500 0.747 1.0 [/CIF]

TiO2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.591 _cell_length_b 10.785 _cell_length_c 10.486 _cell_angle_alpha 89.968 _cell_angle_beta 83.832 _cell_angle_gamma 83.356 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiO2 _chemical_formula_sum 'Ti30 O60' _cell_volume 1182.741 _cell_formula_units_Z 30 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.180 0.348 0.385 1.0 Ti Ti1 1 0.856 0.101 0.527 1.0 Ti Ti2 1 0.523 0.807 0.643 1.0 Ti Ti3 1 0.753 0.791 0.199 1.0 Ti Ti4 1 0.296 0.440 0.073 1.0 Ti Ti5 1 0.422 0.163 0.205 1.0 Ti Ti6 1 0.995 0.560 0.263 1.0 Ti Ti7 1 0.558 0.521 0.081 1.0 Ti Ti8 1 0.638 0.545 0.762 1.0 Ti Ti9 1 0.485 0.369 0.455 1.0 Ti Ti10 1 0.373 0.040 0.829 1.0 Ti Ti11 1 0.897 0.427 0.540 1.0 Ti Ti12 1 0.086 0.430 0.801 1.0 Ti Ti13 1 0.072 0.872 0.636 1.0 Ti Ti14 1 0.166 0.187 0.027 1.0 Ti Ti15 1 0.305 0.654 0.811 1.0 Ti Ti16 1 0.875 0.300 0.257 1.0 Ti Ti17 1 0.299 0.230 0.607 1.0 Ti Ti18 1 0.604 0.222 0.736 1.0 Ti Ti19 1 0.684 0.560 0.373 1.0 Ti Ti20 1 0.923 0.046 0.168 1.0 Ti Ti21 1 0.830 0.767 0.486 1.0 Ti Ti22 1 0.859 0.014 0.840 1.0 Ti Ti23 1 0.318 0.900 0.395 1.0 Ti Ti24 1 0.105 0.904 0.960 1.0 Ti Ti25 1 0.660 0.249 0.028 1.0 Ti Ti26 1 0.265 0.641 0.285 1.0 Ti Ti27 1 0.163 0.614 0.568 1.0 Ti Ti28 1 0.875 0.514 0.971 1.0 Ti Ti29 1 0.688 0.761 0.950 1.0 O O30 1 0.009 0.874 0.825 1.0 O O31 1 0.287 0.804 0.257 1.0 O O32 1 0.795 0.949 0.200 1.0 O O33 1 0.499 0.266 0.321 1.0 O O34 1 0.476 0.893 0.797 1.0 O O35 1 0.307 0.397 0.491 1.0 O O36 1 0.792 0.221 0.135 1.0 O O37 1 0.227 0.539 0.717 1.0 O O38 1 0.645 0.583 0.211 1.0 O O39 1 0.572 0.124 0.104 1.0 O O40 1 0.339 0.068 0.667 1.0 O O41 1 0.187 0.210 0.485 1.0 O O42 1 0.774 0.602 0.840 1.0 O O43 1 0.167 0.937 0.497 1.0 O O44 1 0.698 0.748 0.372 1.0 O O45 1 0.324 0.129 0.064 1.0 O O46 1 0.937 0.373 0.865 1.0 O O47 1 0.059 0.924 0.135 1.0 O O48 1 0.861 0.922 0.468 1.0 O O49 1 0.746 0.902 0.866 1.0 O O50 1 0.533 0.529 0.456 1.0 O O51 1 0.374 0.037 0.311 1.0 O O52 1 0.007 0.735 0.567 1.0 O O53 1 0.235 0.778 0.931 1.0 O O54 1 0.697 0.113 0.611 1.0 O O55 1 0.032 0.565 0.913 1.0 O O56 1 0.447 0.856 0.504 1.0 O O57 1 0.205 0.288 0.747 1.0 O O58 1 0.269 0.312 0.230 1.0 O O59 1 0.557 0.637 0.953 1.0 O O60 1 0.915 0.462 0.152 1.0 O O61 1 0.937 0.054 0.980 1.0 O O62 1 0.183 0.351 0.987 1.0 O O63 1 0.030 0.472 0.628 1.0 O O64 1 0.208 0.764 0.682 1.0 O O65 1 0.867 0.576 0.426 1.0 O O66 1 0.709 0.423 0.018 1.0 O O67 1 0.040 0.191 0.157 1.0 O O68 1 0.480 0.159 0.838 1.0 O O69 1 0.886 0.138 0.343 1.0 O O70 1 0.745 0.384 0.364 1.0 O O71 1 0.484 0.268 0.600 1.0 O O72 1 0.930 0.718 0.250 1.0 O O73 1 0.597 0.388 0.789 1.0 O O74 1 0.001 0.370 0.365 1.0 O O75 1 0.729 0.172 0.868 1.0 O O76 1 0.945 0.030 0.668 1.0 O O77 1 0.193 0.043 0.903 1.0 O O78 1 0.822 0.700 0.041 1.0 O O79 1 0.397 0.543 0.199 1.0 O O80 1 0.291 0.668 0.459 1.0 O O81 1 0.736 0.502 0.613 1.0 O O82 1 0.130 0.548 0.393 1.0 O O83 1 0.334 0.534 0.933 1.0 O O84 1 0.484 0.361 0.059 1.0 O O85 1 0.697 0.777 0.622 1.0 O O86 1 0.883 0.264 0.573 1.0 O O87 1 0.614 0.827 0.103 1.0 O O88 1 0.479 0.652 0.716 1.0 O O89 1 0.164 0.561 0.160 1.0 [/CIF]

Na2Fe2C4SO16

Fddd

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.926 _cell_length_b 9.876 _cell_length_c 9.867 _cell_angle_alpha 60.365 _cell_angle_beta 59.862 _cell_angle_gamma 59.773 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Fe2C4SO16 _chemical_formula_sum 'Na4 Fe4 C8 S2 O32' _cell_volume 683.897 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.961 0.539 0.961 1.0 Na Na1 1 0.539 0.961 0.539 1.0 Na Na2 1 0.711 0.289 0.711 1.0 Na Na3 1 0.289 0.711 0.289 1.0 Fe Fe4 1 0.125 0.625 0.125 1.0 Fe Fe5 1 0.625 0.125 0.125 1.0 Fe Fe6 1 0.125 0.125 0.625 1.0 Fe Fe7 1 0.125 0.125 0.125 1.0 C C8 1 0.336 0.334 0.988 1.0 C C9 1 0.334 0.336 0.342 1.0 C C10 1 0.342 0.988 0.334 1.0 C C11 1 0.988 0.342 0.336 1.0 C C12 1 0.262 0.908 0.914 1.0 C C13 1 0.908 0.262 0.916 1.0 C C14 1 0.916 0.914 0.908 1.0 C C15 1 0.914 0.916 0.262 1.0 S S16 1 0.750 0.750 0.750 1.0 S S17 1 0.500 0.500 0.500 1.0 O O18 1 0.219 0.476 0.991 1.0 O O19 1 0.309 0.218 0.990 1.0 O O20 1 0.476 0.219 0.314 1.0 O O21 1 0.218 0.309 0.483 1.0 O O22 1 0.940 0.769 0.019 1.0 O O23 1 0.483 0.990 0.218 1.0 O O24 1 0.769 0.940 0.273 1.0 O O25 1 0.231 0.977 0.310 1.0 O O26 1 0.314 0.991 0.476 1.0 O O27 1 0.689 0.934 0.689 1.0 O O28 1 0.273 0.019 0.769 1.0 O O29 1 0.563 0.561 0.316 1.0 O O30 1 0.990 0.483 0.309 1.0 O O31 1 0.991 0.314 0.219 1.0 O O32 1 0.934 0.689 0.687 1.0 O O33 1 0.689 0.687 0.689 1.0 O O34 1 0.561 0.563 0.561 1.0 O O35 1 0.316 0.561 0.563 1.0 O O36 1 0.259 0.936 0.031 1.0 O O37 1 0.260 0.767 0.941 1.0 O O38 1 0.687 0.689 0.934 1.0 O O39 1 0.977 0.231 0.481 1.0 O O40 1 0.561 0.316 0.561 1.0 O O41 1 0.936 0.259 0.774 1.0 O O42 1 0.019 0.273 0.940 1.0 O O43 1 0.481 0.310 0.977 1.0 O O44 1 0.767 0.260 0.032 1.0 O O45 1 0.310 0.481 0.231 1.0 O O46 1 0.032 0.941 0.767 1.0 O O47 1 0.774 0.031 0.936 1.0 O O48 1 0.941 0.032 0.260 1.0 O O49 1 0.031 0.774 0.259 1.0 [/CIF]

K2CaH2S2O9

P2_1/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.213 _cell_length_b 6.335 _cell_length_c 9.925 _cell_angle_alpha 76.389 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CaH2S2O9 _chemical_formula_sum 'K4 Ca2 H4 S4 O18' _cell_volume 440.786 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.505 0.815 0.334 1.0 K K1 1 0.005 0.185 0.666 1.0 K K2 1 0.495 0.185 0.666 1.0 K K3 1 0.995 0.815 0.334 1.0 Ca Ca4 1 0.750 0.665 0.968 1.0 Ca Ca5 1 0.250 0.335 0.032 1.0 H H6 1 0.139 0.590 0.751 1.0 H H7 1 0.639 0.410 0.249 1.0 H H8 1 0.861 0.410 0.249 1.0 H H9 1 0.361 0.590 0.751 1.0 S S10 1 0.750 0.719 0.641 1.0 S S11 1 0.250 0.281 0.359 1.0 S S12 1 0.750 0.160 0.992 1.0 S S13 1 0.250 0.840 0.008 1.0 O O14 1 0.750 0.504 0.223 1.0 O O15 1 0.250 0.496 0.777 1.0 O O16 1 0.416 0.696 0.017 1.0 O O17 1 0.916 0.304 0.983 1.0 O O18 1 0.584 0.304 0.983 1.0 O O19 1 0.084 0.696 0.017 1.0 O O20 1 0.250 0.015 0.879 1.0 O O21 1 0.750 0.985 0.121 1.0 O O22 1 0.250 0.069 0.465 1.0 O O23 1 0.750 0.931 0.535 1.0 O O24 1 0.250 0.463 0.430 1.0 O O25 1 0.750 0.537 0.570 1.0 O O26 1 0.084 0.292 0.267 1.0 O O27 1 0.584 0.708 0.733 1.0 O O28 1 0.916 0.708 0.733 1.0 O O29 1 0.416 0.292 0.267 1.0 O O30 1 0.250 0.946 0.128 1.0 O O31 1 0.750 0.054 0.872 1.0 [/CIF]

Sr4MgMn2(GaO5)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.545 _cell_length_b 6.109 _cell_length_c 9.027 _cell_angle_alpha 68.129 _cell_angle_beta 74.907 _cell_angle_gamma 97.887 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4MgMn2(GaO5)2 _chemical_formula_sum 'Sr4 Mg1 Mn2 Ga2 O10' _cell_volume 312.139 _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 0.189 0.632 0.781 1.0 Sr Sr1 1 0.773 0.394 0.218 1.0 Sr Sr2 1 0.765 0.077 0.743 1.0 Sr Sr3 1 0.391 0.931 0.210 1.0 Mg Mg4 1 0.306 0.476 0.146 1.0 Mn Mn5 1 0.623 0.489 0.878 1.0 Mn Mn6 1 0.011 0.018 0.030 1.0 Ga Ga7 1 0.634 0.699 0.478 1.0 Ga Ga8 1 0.334 0.278 0.537 1.0 O O9 1 0.287 0.292 0.006 1.0 O O10 1 0.119 0.698 0.123 1.0 O O11 1 0.838 0.294 0.924 1.0 O O12 1 0.613 0.693 0.024 1.0 O O13 1 0.620 0.758 0.665 1.0 O O14 1 0.346 0.231 0.345 1.0 O O15 1 0.135 0.041 0.736 1.0 O O16 1 0.765 0.953 0.269 1.0 O O17 1 0.320 0.604 0.503 1.0 O O18 1 0.644 0.369 0.519 1.0 [/CIF]

U3O8

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.745 _cell_length_b 6.745 _cell_length_c 8.308 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 117.170 _symmetry_Int_Tables_number 1 _chemical_formula_structural U3O8 _chemical_formula_sum 'U6 O16' _cell_volume 336.248 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.652 0.348 0.250 1.0 U U1 1 0.988 0.012 0.750 1.0 U U2 1 0.666 0.334 0.750 1.0 U U3 1 0.348 0.652 0.750 1.0 U U4 1 0.012 0.988 0.250 1.0 U U5 1 0.334 0.666 0.250 1.0 O O6 1 0.994 0.372 0.750 1.0 O O7 1 0.652 0.348 0.018 1.0 O O8 1 0.662 0.703 0.250 1.0 O O9 1 0.006 0.628 0.250 1.0 O O10 1 0.652 0.348 0.482 1.0 O O11 1 0.170 0.831 0.750 1.0 O O12 1 0.348 0.652 0.982 1.0 O O13 1 0.296 0.338 0.250 1.0 O O14 1 0.372 0.994 0.250 1.0 O O15 1 0.704 0.662 0.750 1.0 O O16 1 0.000 0.000 0.000 1.0 O O17 1 0.348 0.652 0.518 1.0 O O18 1 0.628 0.006 0.750 1.0 O O19 1 0.338 0.297 0.750 1.0 O O20 1 0.000 0.000 0.500 1.0 O O21 1 0.830 0.169 0.250 1.0 [/CIF]

NaCdH3(CO2)3

Pcca

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.540 _cell_length_b 7.376 _cell_length_c 14.371 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCdH3(CO2)3 _chemical_formula_sum 'Na4 Cd4 H12 C12 O24' _cell_volume 693.285 _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 0.750 0.500 0.279 1.0 Na Na1 1 0.250 0.500 0.221 1.0 Na Na2 1 0.750 0.500 0.779 1.0 Na Na3 1 0.250 0.500 0.721 1.0 Cd Cd4 1 0.750 0.000 0.428 1.0 Cd Cd5 1 0.250 0.000 0.572 1.0 Cd Cd6 1 0.750 0.000 0.928 1.0 Cd Cd7 1 0.250 0.000 0.072 1.0 H H8 1 0.000 0.951 0.750 1.0 H H9 1 0.000 0.049 0.250 1.0 H H10 1 0.292 0.332 0.430 1.0 H H11 1 0.500 0.951 0.250 1.0 H H12 1 0.208 0.668 0.430 1.0 H H13 1 0.792 0.332 0.570 1.0 H H14 1 0.708 0.668 0.570 1.0 H H15 1 0.500 0.049 0.750 1.0 H H16 1 0.792 0.668 0.070 1.0 H H17 1 0.292 0.668 0.930 1.0 H H18 1 0.208 0.332 0.930 1.0 H H19 1 0.708 0.332 0.070 1.0 C C20 1 0.632 0.705 0.087 1.0 C C21 1 0.000 0.101 0.750 1.0 C C22 1 0.868 0.295 0.087 1.0 C C23 1 0.500 0.899 0.750 1.0 C C24 1 0.500 0.101 0.250 1.0 C C25 1 0.632 0.295 0.587 1.0 C C26 1 0.000 0.899 0.250 1.0 C C27 1 0.368 0.295 0.913 1.0 C C28 1 0.868 0.705 0.587 1.0 C C29 1 0.368 0.705 0.413 1.0 C C30 1 0.132 0.295 0.413 1.0 C C31 1 0.132 0.705 0.913 1.0 O O32 1 0.461 0.386 0.853 1.0 O O33 1 0.441 0.158 0.958 1.0 O O34 1 0.606 0.182 0.311 1.0 O O35 1 0.059 0.158 0.458 1.0 O O36 1 0.039 0.614 0.853 1.0 O O37 1 0.941 0.842 0.542 1.0 O O38 1 0.441 0.842 0.458 1.0 O O39 1 0.606 0.818 0.811 1.0 O O40 1 0.894 0.182 0.811 1.0 O O41 1 0.559 0.842 0.042 1.0 O O42 1 0.394 0.818 0.689 1.0 O O43 1 0.961 0.614 0.647 1.0 O O44 1 0.961 0.386 0.147 1.0 O O45 1 0.106 0.818 0.189 1.0 O O46 1 0.539 0.386 0.647 1.0 O O47 1 0.106 0.182 0.689 1.0 O O48 1 0.394 0.182 0.189 1.0 O O49 1 0.559 0.158 0.542 1.0 O O50 1 0.059 0.842 0.958 1.0 O O51 1 0.539 0.614 0.147 1.0 O O52 1 0.894 0.818 0.311 1.0 O O53 1 0.941 0.158 0.042 1.0 O O54 1 0.039 0.386 0.353 1.0 O O55 1 0.461 0.614 0.353 1.0 [/CIF]

BaSr7Fe7CoO20

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.147 _cell_length_b 11.526 _cell_length_c 17.924 _cell_angle_alpha 108.974 _cell_angle_beta 108.093 _cell_angle_gamma 89.913 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSr7Fe7CoO20 _chemical_formula_sum 'Ba4 Sr28 Fe28 Co4 O80' _cell_volume 2057.346 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.310 0.061 0.114 1.0 Ba Ba1 1 0.305 0.563 0.114 1.0 Ba Ba2 1 0.811 0.061 0.114 1.0 Ba Ba3 1 0.055 0.805 0.113 1.0 Sr Sr4 1 0.305 0.065 0.609 1.0 Sr Sr5 1 0.306 0.564 0.610 1.0 Sr Sr6 1 0.806 0.065 0.609 1.0 Sr Sr7 1 0.807 0.564 0.108 1.0 Sr Sr8 1 0.806 0.564 0.609 1.0 Sr Sr9 1 0.198 0.439 0.392 1.0 Sr Sr10 1 0.190 0.435 0.890 1.0 Sr Sr11 1 0.197 0.935 0.393 1.0 Sr Sr12 1 0.197 0.937 0.889 1.0 Sr Sr13 1 0.696 0.437 0.391 1.0 Sr Sr14 1 0.698 0.434 0.889 1.0 Sr Sr15 1 0.698 0.935 0.392 1.0 Sr Sr16 1 0.696 0.938 0.889 1.0 Sr Sr17 1 0.057 0.296 0.107 1.0 Sr Sr18 1 0.056 0.295 0.610 1.0 Sr Sr19 1 0.056 0.796 0.610 1.0 Sr Sr20 1 0.555 0.293 0.107 1.0 Sr Sr21 1 0.556 0.294 0.609 1.0 Sr Sr22 1 0.561 0.793 0.109 1.0 Sr Sr23 1 0.556 0.796 0.609 1.0 Sr Sr24 1 0.448 0.207 0.395 1.0 Sr Sr25 1 0.448 0.202 0.889 1.0 Sr Sr26 1 0.447 0.704 0.394 1.0 Sr Sr27 1 0.448 0.704 0.889 1.0 Sr Sr28 1 0.949 0.208 0.394 1.0 Sr Sr29 1 0.945 0.207 0.889 1.0 Sr Sr30 1 0.948 0.703 0.393 1.0 Sr Sr31 1 0.945 0.706 0.888 1.0 Fe Fe32 1 0.003 0.999 0.499 1.0 Fe Fe33 1 0.005 0.501 0.502 1.0 Fe Fe34 1 0.504 0.999 0.499 1.0 Fe Fe35 1 0.500 0.495 0.993 1.0 Fe Fe36 1 0.505 0.500 0.502 1.0 Fe Fe37 1 0.250 0.245 0.993 1.0 Fe Fe38 1 0.254 0.250 0.500 1.0 Fe Fe39 1 0.250 0.747 0.991 1.0 Fe Fe40 1 0.255 0.751 0.502 1.0 Fe Fe41 1 0.754 0.249 0.999 1.0 Fe Fe42 1 0.754 0.250 0.500 1.0 Fe Fe43 1 0.755 0.751 0.501 1.0 Fe Fe44 1 0.116 0.098 0.261 1.0 Fe Fe45 1 0.107 0.089 0.749 1.0 Fe Fe46 1 0.105 0.590 0.252 1.0 Fe Fe47 1 0.107 0.589 0.749 1.0 Fe Fe48 1 0.615 0.094 0.257 1.0 Fe Fe49 1 0.607 0.090 0.748 1.0 Fe Fe50 1 0.614 0.591 0.253 1.0 Fe Fe51 1 0.606 0.588 0.747 1.0 Fe Fe52 1 0.360 0.409 0.253 1.0 Fe Fe53 1 0.357 0.409 0.749 1.0 Fe Fe54 1 0.368 0.912 0.256 1.0 Fe Fe55 1 0.357 0.908 0.747 1.0 Fe Fe56 1 0.858 0.411 0.250 1.0 Fe Fe57 1 0.856 0.409 0.747 1.0 Fe Fe58 1 0.859 0.908 0.257 1.0 Fe Fe59 1 0.856 0.909 0.746 1.0 Co Co60 1 0.998 0.996 0.987 1.0 Co Co61 1 1.000 0.499 0.996 1.0 Co Co62 1 0.499 0.995 0.990 1.0 Co Co63 1 0.747 0.743 0.987 1.0 O O64 1 0.124 0.123 0.493 1.0 O O65 1 0.119 0.120 0.988 1.0 O O66 1 0.124 0.622 0.493 1.0 O O67 1 0.121 0.623 0.988 1.0 O O68 1 0.625 0.122 0.493 1.0 O O69 1 0.626 0.124 0.989 1.0 O O70 1 0.624 0.622 0.492 1.0 O O71 1 0.620 0.614 0.989 1.0 O O72 1 0.127 0.371 0.001 1.0 O O73 1 0.132 0.380 0.510 1.0 O O74 1 0.127 0.875 0.998 1.0 O O75 1 0.133 0.878 0.510 1.0 O O76 1 0.630 0.378 0.005 1.0 O O77 1 0.633 0.379 0.509 1.0 O O78 1 0.637 0.862 0.003 1.0 O O79 1 0.633 0.877 0.510 1.0 O O80 1 0.375 0.119 0.493 1.0 O O81 1 0.370 0.123 0.988 1.0 O O82 1 0.374 0.620 0.493 1.0 O O83 1 0.373 0.617 0.989 1.0 O O84 1 0.875 0.120 0.494 1.0 O O85 1 0.876 0.121 0.988 1.0 O O86 1 0.875 0.619 0.493 1.0 O O87 1 0.863 0.625 0.988 1.0 O O88 1 0.381 0.378 0.002 1.0 O O89 1 0.384 0.383 0.512 1.0 O O90 1 0.382 0.871 0.003 1.0 O O91 1 0.382 0.880 0.509 1.0 O O92 1 0.878 0.380 0.003 1.0 O O93 1 0.884 0.383 0.510 1.0 O O94 1 0.881 0.882 0.998 1.0 O O95 1 0.883 0.881 0.510 1.0 O O96 1 0.087 0.113 0.157 1.0 O O97 1 0.083 0.096 0.641 1.0 O O98 1 0.073 0.593 0.144 1.0 O O99 1 0.082 0.596 0.641 1.0 O O100 1 0.586 0.107 0.152 1.0 O O101 1 0.582 0.095 0.640 1.0 O O102 1 0.584 0.597 0.145 1.0 O O103 1 0.581 0.595 0.639 1.0 O O104 1 0.440 0.403 0.362 1.0 O O105 1 0.441 0.403 0.857 1.0 O O106 1 0.447 0.902 0.365 1.0 O O107 1 0.443 0.899 0.853 1.0 O O108 1 0.942 0.405 0.359 1.0 O O109 1 0.938 0.399 0.852 1.0 O O110 1 0.942 0.904 0.367 1.0 O O111 1 0.943 0.897 0.850 1.0 O O112 1 0.332 0.307 0.140 1.0 O O113 1 0.331 0.295 0.640 1.0 O O114 1 0.338 0.808 0.145 1.0 O O115 1 0.330 0.794 0.638 1.0 O O116 1 0.832 0.305 0.138 1.0 O O117 1 0.830 0.295 0.638 1.0 O O118 1 0.829 0.796 0.149 1.0 O O119 1 0.829 0.794 0.637 1.0 O O120 1 0.196 0.213 0.370 1.0 O O121 1 0.190 0.203 0.857 1.0 O O122 1 0.191 0.704 0.362 1.0 O O123 1 0.193 0.702 0.858 1.0 O O124 1 0.700 0.209 0.367 1.0 O O125 1 0.688 0.203 0.857 1.0 O O126 1 0.698 0.704 0.363 1.0 O O127 1 0.689 0.704 0.855 1.0 O O128 1 0.449 0.064 0.263 1.0 O O129 1 0.434 0.059 0.748 1.0 O O130 1 0.447 0.559 0.260 1.0 O O131 1 0.434 0.558 0.748 1.0 O O132 1 0.949 0.055 0.262 1.0 O O133 1 0.934 0.060 0.747 1.0 O O134 1 0.932 0.564 0.253 1.0 O O135 1 0.935 0.560 0.748 1.0 O O136 1 0.187 0.441 0.251 1.0 O O137 1 0.185 0.439 0.749 1.0 O O138 1 0.202 0.952 0.261 1.0 O O139 1 0.185 0.939 0.749 1.0 O O140 1 0.686 0.437 0.250 1.0 O O141 1 0.683 0.439 0.748 1.0 O O142 1 0.687 0.940 0.253 1.0 O O143 1 0.685 0.939 0.748 1.0 [/CIF]

YPO4

I4_1/amd

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.728 _cell_length_b 5.728 _cell_length_c 5.728 _cell_angle_alpha 106.052 _cell_angle_beta 106.052 _cell_angle_gamma 116.550 _symmetry_Int_Tables_number 1 _chemical_formula_structural YPO4 _chemical_formula_sum 'Y2 P2 O8' _cell_volume 142.973 _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 0.125 0.875 0.250 1.0 Y Y1 1 0.875 0.125 0.750 1.0 P P2 1 0.375 0.625 0.750 1.0 P P3 1 0.625 0.375 0.250 1.0 O O4 1 0.784 0.359 0.075 1.0 O O5 1 0.709 0.784 0.925 1.0 O O6 1 0.359 0.784 0.575 1.0 O O7 1 0.784 0.709 0.425 1.0 O O8 1 0.291 0.216 0.075 1.0 O O9 1 0.216 0.641 0.925 1.0 O O10 1 0.216 0.291 0.575 1.0 O O11 1 0.641 0.216 0.425 1.0 [/CIF]

CoNi3

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.487 _cell_length_b 3.487 _cell_length_c 3.487 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoNi3 _chemical_formula_sum 'Co1 Ni3' _cell_volume 42.407 _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 0.000 0.000 0.000 1.0 Ni Ni1 1 0.000 0.500 0.500 1.0 Ni Ni2 1 0.500 0.000 0.500 1.0 Ni Ni3 1 0.500 0.500 0.000 1.0 [/CIF]

Zr10HN8

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.607 _cell_length_b 5.607 _cell_length_c 8.584 _cell_angle_alpha 71.477 _cell_angle_beta 71.528 _cell_angle_gamma 80.143 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr10HN8 _chemical_formula_sum 'Zr10 H1 N8' _cell_volume 241.926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.639 0.255 0.948 1.0 Zr Zr1 1 0.951 0.740 0.846 1.0 Zr Zr2 1 0.049 0.260 0.154 1.0 Zr Zr3 1 0.361 0.745 0.052 1.0 Zr Zr4 1 0.452 0.244 0.347 1.0 Zr Zr5 1 0.751 0.751 0.251 1.0 Zr Zr6 1 0.857 0.246 0.552 1.0 Zr Zr7 1 0.143 0.754 0.448 1.0 Zr Zr8 1 0.249 0.249 0.749 1.0 Zr Zr9 1 0.548 0.756 0.653 1.0 H H10 1 0.500 0.500 0.500 1.0 N N11 1 0.601 0.997 0.801 1.0 N N12 1 0.299 0.501 0.902 1.0 N N13 1 0.399 0.003 0.199 1.0 N N14 1 0.701 0.499 0.098 1.0 N N15 1 0.802 0.001 0.400 1.0 N N16 1 0.102 0.499 0.300 1.0 N N17 1 0.198 0.999 0.600 1.0 N N18 1 0.898 0.501 0.700 1.0 [/CIF]

Bi6As9Se4S10(O4F13)5

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.568 _cell_length_b 13.820 _cell_length_c 15.347 _cell_angle_alpha 69.839 _cell_angle_beta 72.371 _cell_angle_gamma 69.842 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi6As9Se4S10(O4F13)5 _chemical_formula_sum 'Bi6 As9 Se4 S10 O20 F65' _cell_volume 1931.671 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.540 0.330 0.574 1.0 Bi Bi1 1 0.811 0.443 0.316 1.0 Bi Bi2 1 0.189 0.557 0.684 1.0 Bi Bi3 1 0.460 0.670 0.426 1.0 Bi Bi4 1 0.396 0.450 0.314 1.0 Bi Bi5 1 0.604 0.550 0.686 1.0 As As6 1 0.714 0.148 0.371 1.0 As As7 1 0.205 0.206 0.337 1.0 As As8 1 0.079 0.652 0.160 1.0 As As9 1 0.581 0.701 0.117 1.0 As As10 1 0.000 0.500 0.500 1.0 As As11 1 0.419 0.299 0.883 1.0 As As12 1 0.286 0.852 0.629 1.0 As As13 1 0.795 0.794 0.663 1.0 As As14 1 0.921 0.348 0.840 1.0 Se Se15 1 0.089 0.997 0.893 1.0 Se Se16 1 0.140 0.995 0.030 1.0 Se Se17 1 0.860 0.005 0.970 1.0 Se Se18 1 0.911 0.003 0.107 1.0 S S19 1 0.706 0.838 0.396 1.0 S S20 1 0.110 0.899 0.334 1.0 S S21 1 0.037 0.324 0.089 1.0 S S22 1 0.963 0.676 0.911 1.0 S S23 1 0.890 0.101 0.666 1.0 S S24 1 0.570 0.339 0.078 1.0 S S25 1 0.510 0.997 0.831 1.0 S S26 1 0.430 0.661 0.922 1.0 S S27 1 0.490 0.003 0.169 1.0 S S28 1 0.294 0.162 0.604 1.0 O O29 1 0.068 0.605 0.857 1.0 O O30 1 0.366 0.000 0.875 1.0 O O31 1 0.096 0.951 0.237 1.0 O O32 1 0.395 0.180 0.640 1.0 O O33 1 0.501 0.595 0.857 1.0 O O34 1 0.603 0.976 0.892 1.0 O O35 1 0.752 0.163 0.651 1.0 O O36 1 0.605 0.820 0.360 1.0 O O37 1 0.975 0.783 0.890 1.0 O O38 1 0.499 0.405 0.143 1.0 O O39 1 0.182 0.126 0.675 1.0 O O40 1 0.393 0.775 0.883 1.0 O O41 1 0.818 0.874 0.325 1.0 O O42 1 0.634 1.000 0.125 1.0 O O43 1 0.932 0.395 0.143 1.0 O O44 1 0.607 0.225 0.117 1.0 O O45 1 0.025 0.217 0.110 1.0 O O46 1 0.904 0.049 0.763 1.0 O O47 1 0.248 0.837 0.349 1.0 O O48 1 0.397 0.024 0.108 1.0 F F49 1 0.917 0.630 0.444 1.0 F F50 1 0.068 0.552 0.562 1.0 F F51 1 0.189 0.728 0.075 1.0 F F52 1 0.429 0.752 0.675 1.0 F F53 1 0.221 0.884 0.738 1.0 F F54 1 0.571 0.248 0.325 1.0 F F55 1 0.265 0.643 0.539 1.0 F F56 1 0.639 0.657 0.013 1.0 F F57 1 0.415 0.363 0.461 1.0 F F58 1 0.927 0.290 0.753 1.0 F F59 1 0.971 0.570 0.246 1.0 F F60 1 0.617 0.054 0.415 1.0 F F61 1 0.438 0.798 0.075 1.0 F F62 1 0.122 0.184 0.457 1.0 F F63 1 0.878 0.816 0.543 1.0 F F64 1 0.808 0.248 0.327 1.0 F F65 1 0.281 0.241 0.215 1.0 F F66 1 0.355 0.815 0.519 1.0 F F67 1 0.192 0.752 0.673 1.0 F F68 1 0.271 0.305 0.351 1.0 F F69 1 0.521 0.395 0.832 1.0 F F70 1 0.319 0.209 0.930 1.0 F F71 1 0.073 0.710 0.247 1.0 F F72 1 0.633 0.406 0.643 1.0 F F73 1 0.355 0.106 0.362 1.0 F F74 1 0.277 0.401 0.836 1.0 F F75 1 0.682 0.588 0.360 1.0 F F76 1 0.149 0.505 0.405 1.0 F F77 1 0.854 0.055 0.418 1.0 F F78 1 0.029 0.430 0.754 1.0 F F79 1 0.585 0.637 0.539 1.0 F F80 1 0.735 0.357 0.461 1.0 F F81 1 0.226 0.547 0.197 1.0 F F82 1 0.909 0.413 0.925 1.0 F F83 1 0.523 0.739 0.226 1.0 F F84 1 0.562 0.202 0.925 1.0 F F85 1 0.383 0.946 0.585 1.0 F F86 1 0.774 0.453 0.803 1.0 F F87 1 0.318 0.412 0.640 1.0 F F88 1 0.361 0.343 0.987 1.0 F F89 1 0.068 0.249 0.873 1.0 F F90 1 0.645 0.185 0.481 1.0 F F91 1 0.864 0.883 0.680 1.0 F F92 1 0.811 0.272 0.925 1.0 F F93 1 0.851 0.495 0.595 1.0 F F94 1 0.613 0.442 0.299 1.0 F F95 1 0.479 0.605 0.168 1.0 F F96 1 0.091 0.587 0.075 1.0 F F97 1 0.729 0.695 0.649 1.0 F F98 1 0.053 0.315 0.309 1.0 F F99 1 0.645 0.894 0.638 1.0 F F100 1 0.932 0.751 0.127 1.0 F F101 1 0.083 0.370 0.556 1.0 F F102 1 0.779 0.116 0.262 1.0 F F103 1 0.932 0.448 0.438 1.0 F F104 1 0.947 0.685 0.691 1.0 F F105 1 0.723 0.599 0.164 1.0 F F106 1 0.719 0.759 0.785 1.0 F F107 1 0.146 0.945 0.582 1.0 F F108 1 0.387 0.558 0.701 1.0 F F109 1 0.500 0.500 0.500 1.0 F F110 1 0.477 0.261 0.774 1.0 F F111 1 0.136 0.117 0.320 1.0 F F112 1 0.681 0.791 0.070 1.0 F F113 1 0.367 0.594 0.357 1.0 [/CIF]

RbAl

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.316 _cell_length_b 4.316 _cell_length_c 4.316 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAl _chemical_formula_sum 'Rb1 Al1' _cell_volume 80.384 _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 Al Al1 1 0.500 0.500 0.500 1.0 [/CIF]

Li2CuSiO4

Pc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.456 _cell_length_b 5.011 _cell_length_c 7.751 _cell_angle_alpha 52.062 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CuSiO4 _chemical_formula_sum 'Li4 Cu2 Si2 O8' _cell_volume 167.139 _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 0.825 0.493 0.999 1.0 Li Li1 1 0.347 0.246 0.253 1.0 Li Li2 1 0.175 0.493 0.499 1.0 Li Li3 1 0.653 0.246 0.753 1.0 Cu Cu4 1 0.169 0.986 0.014 1.0 Cu Cu5 1 0.831 0.986 0.514 1.0 Si Si6 1 0.681 0.739 0.253 1.0 Si Si7 1 0.319 0.739 0.753 1.0 O O8 1 0.820 0.065 0.031 1.0 O O9 1 0.395 0.850 0.250 1.0 O O10 1 0.681 0.412 0.255 1.0 O O11 1 0.823 0.626 0.478 1.0 O O12 1 0.180 0.065 0.531 1.0 O O13 1 0.605 0.850 0.750 1.0 O O14 1 0.319 0.412 0.755 1.0 O O15 1 0.177 0.626 0.978 1.0 [/CIF]

VAg(PS3)2

P2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.820 _cell_length_b 5.893 _cell_length_c 7.484 _cell_angle_alpha 75.374 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VAg(PS3)2 _chemical_formula_sum 'V2 Ag2 P4 S12' _cell_volume 461.733 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.932 0.750 0.000 1.0 V V1 1 0.068 0.250 0.000 1.0 Ag Ag2 1 0.437 0.250 0.000 1.0 Ag Ag3 1 0.563 0.750 0.000 1.0 P P4 1 0.248 0.709 0.154 1.0 P P5 1 0.752 0.209 0.154 1.0 P P6 1 0.752 0.291 0.846 1.0 P P7 1 0.248 0.791 0.846 1.0 S S8 1 0.920 0.014 0.209 1.0 S S9 1 0.604 0.474 0.741 1.0 S S10 1 0.228 0.024 0.213 1.0 S S11 1 0.228 0.476 0.787 1.0 S S12 1 0.396 0.974 0.741 1.0 S S13 1 0.772 0.524 0.213 1.0 S S14 1 0.772 0.976 0.787 1.0 S S15 1 0.920 0.486 0.791 1.0 S S16 1 0.080 0.986 0.791 1.0 S S17 1 0.080 0.514 0.209 1.0 S S18 1 0.396 0.526 0.259 1.0 S S19 1 0.604 0.026 0.259 1.0 [/CIF]

Fe2CuO4

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.067 _cell_length_b 6.067 _cell_length_c 23.598 _cell_angle_alpha 61.005 _cell_angle_beta 61.005 _cell_angle_gamma 58.819 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2CuO4 _chemical_formula_sum 'Fe16 Cu8 O32' _cell_volume 617.366 _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 Fe Fe0 1 0.999 0.999 0.001 1.0 Fe Fe1 1 0.008 0.008 0.248 1.0 Fe Fe2 1 0.130 0.621 0.157 1.0 Fe Fe3 1 0.619 0.619 0.035 1.0 Fe Fe4 1 0.020 0.020 0.494 1.0 Fe Fe5 1 0.621 0.130 0.157 1.0 Fe Fe6 1 0.132 0.634 0.405 1.0 Fe Fe7 1 0.012 0.012 0.747 1.0 Fe Fe8 1 0.627 0.627 0.281 1.0 Fe Fe9 1 0.236 0.236 0.566 1.0 Fe Fe10 1 0.634 0.132 0.405 1.0 Fe Fe11 1 0.127 0.627 0.655 1.0 Fe Fe12 1 0.233 0.233 0.815 1.0 Fe Fe13 1 0.627 0.127 0.655 1.0 Fe Fe14 1 0.123 0.614 0.907 1.0 Fe Fe15 1 0.614 0.123 0.907 1.0 Cu Cu16 1 0.244 0.244 0.064 1.0 Cu Cu17 1 0.246 0.246 0.315 1.0 Cu Cu18 1 0.620 0.620 0.157 1.0 Cu Cu19 1 0.630 0.630 0.404 1.0 Cu Cu20 1 0.628 0.628 0.530 1.0 Cu Cu21 1 0.625 0.625 0.657 1.0 Cu Cu22 1 0.623 0.623 0.782 1.0 Cu Cu23 1 0.617 0.617 0.907 1.0 O O24 1 0.386 0.386 0.095 1.0 O O25 1 0.380 0.380 0.213 1.0 O O26 1 0.373 0.842 0.098 1.0 O O27 1 0.842 0.373 0.098 1.0 O O28 1 0.399 0.876 0.217 1.0 O O29 1 0.395 0.395 0.344 1.0 O O30 1 0.363 0.363 0.469 1.0 O O31 1 0.391 0.847 0.347 1.0 O O32 1 0.871 0.871 0.099 1.0 O O33 1 0.876 0.399 0.217 1.0 O O34 1 0.847 0.391 0.347 1.0 O O35 1 0.865 0.865 0.219 1.0 O O36 1 0.417 0.877 0.462 1.0 O O37 1 0.359 0.359 0.602 1.0 O O38 1 0.363 0.363 0.717 1.0 O O39 1 0.382 0.840 0.596 1.0 O O40 1 0.895 0.895 0.344 1.0 O O41 1 0.877 0.417 0.462 1.0 O O42 1 0.840 0.382 0.596 1.0 O O43 1 0.896 0.896 0.460 1.0 O O44 1 0.407 0.867 0.716 1.0 O O45 1 0.358 0.358 0.851 1.0 O O46 1 0.372 0.372 0.963 1.0 O O47 1 0.371 0.840 0.848 1.0 O O48 1 0.889 0.889 0.593 1.0 O O49 1 0.867 0.407 0.716 1.0 O O50 1 0.888 0.888 0.711 1.0 O O51 1 0.840 0.371 0.848 1.0 O O52 1 0.395 0.865 0.967 1.0 O O53 1 0.865 0.395 0.967 1.0 O O54 1 0.876 0.876 0.847 1.0 O O55 1 0.860 0.860 0.969 1.0 [/CIF]

Zn3Sn

I4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.258 _cell_length_b 5.258 _cell_length_c 5.258 _cell_angle_alpha 133.575 _cell_angle_beta 133.575 _cell_angle_gamma 67.753 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Sn _chemical_formula_sum 'Zn3 Sn1' _cell_volume 74.991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.750 0.250 0.500 1.0 Zn Zn1 1 0.250 0.750 0.500 1.0 Zn Zn2 1 0.500 0.500 0.000 1.0 Sn Sn3 1 0.000 0.000 0.000 1.0 [/CIF]

Li6NCl3

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.738 _cell_length_b 3.741 _cell_length_c 13.478 _cell_angle_alpha 97.191 _cell_angle_beta 90.496 _cell_angle_gamma 119.937 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6NCl3 _chemical_formula_sum 'Li6 N1 Cl3' _cell_volume 161.491 _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 0.381 0.675 0.968 1.0 Li Li1 1 0.134 0.057 0.838 1.0 Li Li2 1 0.945 0.947 0.129 1.0 Li Li3 1 0.638 0.779 0.585 1.0 Li Li4 1 0.137 0.530 0.335 1.0 Li Li5 1 0.695 0.331 0.998 1.0 N N6 1 0.035 0.000 0.988 1.0 Cl Cl7 1 0.520 0.753 0.757 1.0 Cl Cl8 1 0.022 0.475 0.506 1.0 Cl Cl9 1 0.524 0.228 0.252 1.0 [/CIF]

Sm2V2O7

Fd-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.250 _cell_length_b 7.250 _cell_length_c 7.250 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2V2O7 _chemical_formula_sum 'Sm4 V4 O14' _cell_volume 269.476 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.125 0.125 0.125 1.0 Sm Sm1 1 0.625 0.125 0.125 1.0 Sm Sm2 1 0.125 0.625 0.125 1.0 Sm Sm3 1 0.125 0.125 0.625 1.0 V V4 1 0.625 0.625 0.125 1.0 V V5 1 0.625 0.625 0.625 1.0 V V6 1 0.625 0.125 0.625 1.0 V V7 1 0.125 0.625 0.625 1.0 O O8 1 0.703 0.703 0.297 1.0 O O9 1 0.953 0.547 0.547 1.0 O O10 1 0.953 0.547 0.953 1.0 O O11 1 0.250 0.250 0.250 1.0 O O12 1 0.547 0.953 0.547 1.0 O O13 1 0.953 0.953 0.547 1.0 O O14 1 0.703 0.297 0.297 1.0 O O15 1 0.547 0.953 0.953 1.0 O O16 1 0.297 0.703 0.297 1.0 O O17 1 0.000 0.000 0.000 1.0 O O18 1 0.703 0.297 0.703 1.0 O O19 1 0.297 0.297 0.703 1.0 O O20 1 0.297 0.703 0.703 1.0 O O21 1 0.547 0.547 0.953 1.0 [/CIF]

P2H4PbO4

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.528 _cell_length_b 8.528 _cell_length_c 6.067 _cell_angle_alpha 86.969 _cell_angle_beta 86.969 _cell_angle_gamma 41.904 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2H4PbO4 _chemical_formula_sum 'P4 H8 Pb2 O8' _cell_volume 294.235 _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 P P0 1 0.614 0.110 0.771 1.0 P P1 1 0.890 0.386 0.729 1.0 P P2 1 0.386 0.890 0.229 1.0 P P3 1 0.110 0.614 0.271 1.0 H H4 1 0.566 0.823 0.352 1.0 H H5 1 0.434 0.177 0.648 1.0 H H6 1 0.823 0.566 0.852 1.0 H H7 1 0.177 0.434 0.148 1.0 H H8 1 0.688 0.925 0.908 1.0 H H9 1 0.075 0.312 0.592 1.0 H H10 1 0.925 0.688 0.408 1.0 H H11 1 0.312 0.075 0.092 1.0 Pb Pb12 1 0.250 0.750 0.750 1.0 Pb Pb13 1 0.750 0.250 0.250 1.0 O O14 1 0.990 0.184 0.887 1.0 O O15 1 0.816 0.010 0.613 1.0 O O16 1 0.313 0.507 0.417 1.0 O O17 1 0.507 0.313 0.917 1.0 O O18 1 0.493 0.687 0.083 1.0 O O19 1 0.687 0.493 0.583 1.0 O O20 1 0.010 0.816 0.113 1.0 O O21 1 0.184 0.990 0.387 1.0 [/CIF]

KYMg6

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.336 _cell_length_b 6.863 _cell_length_c 6.863 _cell_angle_alpha 116.741 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KYMg6 _chemical_formula_sum 'K1 Y1 Mg6' _cell_volume 224.462 _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 K K0 1 0.500 0.668 0.332 1.0 Mg Mg1 1 0.500 0.659 0.823 1.0 Mg Mg2 1 0.500 0.177 0.341 1.0 Mg Mg3 1 0.000 0.840 0.690 1.0 Mg Mg4 1 0.000 0.310 0.160 1.0 Mg Mg5 1 0.000 0.336 0.664 1.0 Mg Mg6 1 0.000 0.853 0.147 1.0 Y Y7 1 0.500 0.157 0.843 1.0 [/CIF]

Hf3Al3C5

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.313 _cell_length_b 3.313 _cell_length_c 27.340 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3Al3C5 _chemical_formula_sum 'Hf6 Al6 C10' _cell_volume 259.921 _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 0.333 0.667 0.594 1.0 Hf Hf1 1 0.333 0.667 0.906 1.0 Hf Hf2 1 0.667 0.333 0.094 1.0 Hf Hf3 1 0.667 0.333 0.406 1.0 Hf Hf4 1 1.000 0.000 1.000 1.0 Hf Hf5 1 0.000 1.000 0.500 1.0 Al Al6 1 0.667 0.333 0.824 1.0 Al Al7 1 0.333 0.667 0.324 1.0 Al Al8 1 0.000 1.000 0.750 1.0 Al Al9 1 0.333 0.667 0.176 1.0 Al Al10 1 0.667 0.333 0.676 1.0 Al Al11 1 1.000 0.000 0.250 1.0 C C12 1 0.333 0.667 0.050 1.0 C C13 1 1.000 1.000 0.849 1.0 C C14 1 1.000 0.000 0.349 1.0 C C15 1 0.667 0.333 0.950 1.0 C C16 1 0.667 0.333 0.550 1.0 C C17 1 0.333 0.667 0.450 1.0 C C18 1 0.000 1.000 0.651 1.0 C C19 1 1.000 0.000 0.151 1.0 C C20 1 0.667 0.333 0.750 1.0 C C21 1 0.333 0.667 0.250 1.0 [/CIF]

Tm2MgNi2

P4/mbm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.229 _cell_length_b 7.229 _cell_length_c 3.653 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2MgNi2 _chemical_formula_sum 'Tm4 Mg2 Ni4' _cell_volume 190.859 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.670 0.170 0.500 1.0 Tm Tm1 1 0.330 0.830 0.500 1.0 Tm Tm2 1 0.170 0.330 0.500 1.0 Tm Tm3 1 0.830 0.670 0.500 1.0 Mg Mg4 1 0.000 0.000 0.000 1.0 Mg Mg5 1 0.500 0.500 0.000 1.0 Ni Ni6 1 0.122 0.622 0.000 1.0 Ni Ni7 1 0.878 0.378 0.000 1.0 Ni Ni8 1 0.622 0.878 0.000 1.0 Ni Ni9 1 0.378 0.122 0.000 1.0 [/CIF]

ZnS

P3m1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.807 _cell_length_b 3.807 _cell_length_c 62.295 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnS _chemical_formula_sum 'Zn20 S20' _cell_volume 781.818 _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 Zn Zn0 1 0.333 0.667 0.450 1.0 Zn Zn1 1 0.333 0.667 0.950 1.0 Zn Zn2 1 0.000 0.000 0.850 1.0 Zn Zn3 1 0.667 0.333 0.400 1.0 Zn Zn4 1 0.667 0.333 0.900 1.0 Zn Zn5 1 0.000 0.000 0.300 1.0 Zn Zn6 1 0.333 0.667 0.350 1.0 Zn Zn7 1 0.667 0.333 0.700 1.0 Zn Zn8 1 0.667 0.333 0.100 1.0 Zn Zn9 1 0.667 0.333 0.550 1.0 Zn Zn10 1 0.000 0.000 0.650 1.0 Zn Zn11 1 0.333 0.667 0.050 1.0 Zn Zn12 1 0.000 0.000 0.000 1.0 Zn Zn13 1 0.333 0.667 0.200 1.0 Zn Zn14 1 0.000 0.000 0.150 1.0 Zn Zn15 1 0.333 0.667 0.600 1.0 Zn Zn16 1 0.000 0.000 0.500 1.0 Zn Zn17 1 0.667 0.333 0.250 1.0 Zn Zn18 1 0.667 0.333 0.800 1.0 Zn Zn19 1 0.333 0.667 0.750 1.0 S S20 1 0.000 0.000 0.337 1.0 S S21 1 0.667 0.333 0.837 1.0 S S22 1 0.667 0.333 0.137 1.0 S S23 1 0.333 0.667 0.637 1.0 S S24 1 0.667 0.333 0.587 1.0 S S25 1 0.333 0.667 0.987 1.0 S S26 1 0.000 0.000 0.038 1.0 S S27 1 0.333 0.667 0.087 1.0 S S28 1 0.667 0.333 0.737 1.0 S S29 1 0.667 0.333 0.937 1.0 S S30 1 0.667 0.333 0.438 1.0 S S31 1 0.667 0.333 0.287 1.0 S S32 1 0.333 0.667 0.237 1.0 S S33 1 0.000 0.000 0.537 1.0 S S34 1 0.000 0.000 0.888 1.0 S S35 1 0.333 0.667 0.487 1.0 S S36 1 0.333 0.667 0.387 1.0 S S37 1 0.333 0.667 0.788 1.0 S S38 1 0.000 0.000 0.687 1.0 S S39 1 0.000 0.000 0.187 1.0 [/CIF]

KAlBr4

P2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.548 _cell_length_b 8.678 _cell_length_c 13.320 _cell_angle_alpha 74.817 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAlBr4 _chemical_formula_sum 'K4 Al4 Br16' _cell_volume 842.034 _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 0.897 0.000 0.750 1.0 K K1 1 0.103 0.000 0.250 1.0 K K2 1 0.363 0.500 0.750 1.0 K K3 1 0.637 0.500 0.250 1.0 Al Al4 1 0.785 0.711 0.549 1.0 Al Al5 1 0.215 0.289 0.451 1.0 Al Al6 1 0.785 0.289 0.951 1.0 Al Al7 1 0.215 0.711 0.049 1.0 Br Br8 1 0.246 0.791 0.870 1.0 Br Br9 1 0.754 0.209 0.130 1.0 Br Br10 1 0.246 0.209 0.630 1.0 Br Br11 1 0.754 0.791 0.370 1.0 Br Br12 1 0.583 0.848 0.625 1.0 Br Br13 1 0.417 0.152 0.375 1.0 Br Br14 1 0.583 0.152 0.875 1.0 Br Br15 1 0.417 0.848 0.125 1.0 Br Br16 1 0.728 0.442 0.606 1.0 Br Br17 1 0.272 0.558 0.394 1.0 Br Br18 1 0.728 0.558 0.894 1.0 Br Br19 1 0.272 0.442 0.106 1.0 Br Br20 1 0.933 0.774 0.094 1.0 Br Br21 1 0.067 0.226 0.906 1.0 Br Br22 1 0.933 0.226 0.406 1.0 Br Br23 1 0.067 0.774 0.594 1.0 [/CIF]

NaAlSiGe(SO6)2

Cc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.439 _cell_length_b 8.411 _cell_length_c 21.903 _cell_angle_alpha 90.444 _cell_angle_beta 90.000 _cell_angle_gamma 120.111 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAlSiGe(SO6)2 _chemical_formula_sum 'Na6 Al6 Si6 Ge6 S12 O72' _cell_volume 1344.878 _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 Na Na0 1 0.017 0.009 0.502 1.0 Na Na1 1 0.992 0.009 0.002 1.0 Na Na2 1 0.681 0.331 0.835 1.0 Na Na3 1 0.649 0.331 0.335 1.0 Na Na4 1 0.338 0.683 0.168 1.0 Na Na5 1 0.345 0.683 0.668 1.0 Al Al6 1 0.995 0.993 0.646 1.0 Al Al7 1 0.998 0.993 0.146 1.0 Al Al8 1 0.685 0.325 0.978 1.0 Al Al9 1 0.641 0.325 0.478 1.0 Al Al10 1 0.337 0.670 0.312 1.0 Al Al11 1 0.333 0.670 0.812 1.0 Si Si12 1 0.284 0.992 0.248 1.0 Si Si13 1 0.708 0.992 0.748 1.0 Si Si14 1 0.368 0.039 0.581 1.0 Si Si15 1 0.671 0.039 0.081 1.0 Si Si16 1 0.052 0.390 0.915 1.0 Si Si17 1 0.338 0.390 0.415 1.0 Ge Ge18 1 0.025 0.021 0.353 1.0 Ge Ge19 1 0.995 0.021 0.853 1.0 Ge Ge20 1 0.658 0.304 0.685 1.0 Ge Ge21 1 0.645 0.304 0.185 1.0 Ge Ge22 1 0.337 0.667 0.019 1.0 Ge Ge23 1 0.331 0.667 0.519 1.0 S S24 1 0.716 0.714 0.250 1.0 S S25 1 1.000 0.289 0.249 1.0 S S26 1 0.289 0.289 0.749 1.0 S S27 1 0.997 0.714 0.750 1.0 S S28 1 0.951 0.333 0.582 1.0 S S29 1 0.668 0.616 0.584 1.0 S S30 1 0.948 0.616 0.084 1.0 S S31 1 0.382 0.333 0.082 1.0 S S32 1 0.623 0.663 0.916 1.0 S S33 1 0.330 0.957 0.915 1.0 S S34 1 0.626 0.957 0.415 1.0 S S35 1 0.040 0.663 0.416 1.0 O O36 1 0.208 0.042 0.311 1.0 O O37 1 0.826 0.794 0.307 1.0 O O38 1 0.953 0.173 0.305 1.0 O O39 1 0.219 0.173 0.805 1.0 O O40 1 0.967 0.794 0.807 1.0 O O41 1 0.833 0.042 0.811 1.0 O O42 1 0.805 0.966 0.689 1.0 O O43 1 0.177 0.202 0.695 1.0 O O44 1 0.031 0.827 0.695 1.0 O O45 1 0.796 0.827 0.195 1.0 O O46 1 0.025 0.202 0.195 1.0 O O47 1 0.161 0.966 0.189 1.0 O O48 1 0.879 0.376 0.639 1.0 O O49 1 0.495 0.114 0.644 1.0 O O50 1 0.637 0.504 0.640 1.0 O O51 1 0.868 0.504 0.140 1.0 O O52 1 0.619 0.114 0.144 1.0 O O53 1 0.497 0.376 0.139 1.0 O O54 1 0.470 0.311 0.028 1.0 O O55 1 0.836 0.535 0.029 1.0 O O56 1 0.700 0.163 0.023 1.0 O O57 1 0.463 0.163 0.523 1.0 O O58 1 0.700 0.535 0.529 1.0 O O59 1 0.841 0.311 0.528 1.0 O O60 1 0.555 0.713 0.972 1.0 O O61 1 0.177 0.471 0.978 1.0 O O62 1 0.296 0.847 0.972 1.0 O O63 1 0.551 0.847 0.472 1.0 O O64 1 0.294 0.471 0.478 1.0 O O65 1 0.158 0.713 0.472 1.0 O O66 1 0.124 0.638 0.361 1.0 O O67 1 0.509 0.879 0.361 1.0 O O68 1 0.360 0.511 0.356 1.0 O O69 1 0.150 0.511 0.856 1.0 O O70 1 0.370 0.879 0.861 1.0 O O71 1 0.514 0.638 0.861 1.0 O O72 1 0.009 0.824 0.411 1.0 O O73 1 0.806 0.964 0.407 1.0 O O74 1 0.147 0.184 0.413 1.0 O O75 1 0.038 0.184 0.913 1.0 O O76 1 0.159 0.964 0.907 1.0 O O77 1 0.814 0.824 0.911 1.0 O O78 1 0.964 0.166 0.589 1.0 O O79 1 0.170 0.018 0.593 1.0 O O80 1 0.831 0.800 0.590 1.0 O O81 1 0.969 0.800 0.090 1.0 O O82 1 0.847 0.018 0.093 1.0 O O83 1 0.202 0.166 0.089 1.0 O O84 1 0.698 0.185 0.745 1.0 O O85 1 0.479 0.319 0.744 1.0 O O86 1 0.827 0.531 0.743 1.0 O O87 1 0.704 0.531 0.243 1.0 O O88 1 0.840 0.319 0.244 1.0 O O89 1 0.487 0.185 0.245 1.0 O O90 1 0.630 0.494 0.926 1.0 O O91 1 0.852 0.369 0.922 1.0 O O92 1 0.488 0.144 0.924 1.0 O O93 1 0.656 0.144 0.424 1.0 O O94 1 0.517 0.369 0.422 1.0 O O95 1 0.864 0.494 0.426 1.0 O O96 1 0.360 0.498 0.079 1.0 O O97 1 0.132 0.633 0.079 1.0 O O98 1 0.480 0.835 0.073 1.0 O O99 1 0.354 0.835 0.573 1.0 O O100 1 0.501 0.633 0.579 1.0 O O101 1 0.138 0.498 0.579 1.0 O O102 1 0.310 0.817 0.259 1.0 O O103 1 0.532 0.691 0.256 1.0 O O104 1 0.167 0.468 0.257 1.0 O O105 1 0.301 0.468 0.757 1.0 O O106 1 0.159 0.691 0.756 1.0 O O107 1 0.507 0.817 0.759 1.0 [/CIF]

H2CO

I4_1/a

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.546 _cell_length_b 7.546 _cell_length_c 7.546 _cell_angle_alpha 100.637 _cell_angle_beta 100.637 _cell_angle_gamma 129.112 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2CO _chemical_formula_sum 'H16 C8 O8' _cell_volume 301.116 _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 H H0 1 0.237 0.334 0.341 1.0 H H1 1 0.993 0.896 0.659 1.0 H H2 1 0.584 0.743 0.597 1.0 H H3 1 0.146 0.987 0.403 1.0 H H4 1 0.013 0.416 0.159 1.0 H H5 1 0.257 0.854 0.841 1.0 H H6 1 0.666 0.007 0.903 1.0 H H7 1 0.104 0.763 0.097 1.0 H H8 1 0.337 0.236 0.178 1.0 H H9 1 0.057 0.158 0.822 1.0 H H10 1 0.486 0.807 0.399 1.0 H H11 1 0.408 0.087 0.601 1.0 H H12 1 0.913 0.514 0.322 1.0 H H13 1 0.193 0.592 0.678 1.0 H H14 1 0.764 0.943 0.101 1.0 H H15 1 0.842 0.663 0.899 1.0 C C16 1 0.396 0.366 0.322 1.0 C C17 1 0.044 0.074 0.678 1.0 C C18 1 0.616 0.794 0.470 1.0 C C19 1 0.324 0.146 0.530 1.0 C C20 1 0.854 0.384 0.178 1.0 C C21 1 0.206 0.676 0.822 1.0 C C22 1 0.634 0.956 0.030 1.0 C C23 1 0.926 0.604 0.970 1.0 O O24 1 0.580 0.603 0.330 1.0 O O25 1 0.273 0.250 0.670 1.0 O O26 1 0.853 0.023 0.524 1.0 O O27 1 0.500 0.330 0.476 1.0 O O28 1 0.670 0.147 0.170 1.0 O O29 1 0.977 0.500 0.830 1.0 O O30 1 0.397 0.727 0.976 1.0 O O31 1 0.750 0.420 0.024 1.0 [/CIF]

MnCrN2

Pna2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.084 _cell_length_b 6.158 _cell_length_c 4.947 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCrN2 _chemical_formula_sum 'Mn4 Cr4 N8' _cell_volume 154.887 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.570 0.886 0.945 1.0 Mn Mn1 1 0.430 0.114 0.445 1.0 Mn Mn2 1 0.930 0.386 0.445 1.0 Mn Mn3 1 0.070 0.614 0.945 1.0 Cr Cr4 1 0.593 0.354 0.035 1.0 Cr Cr5 1 0.407 0.646 0.535 1.0 Cr Cr6 1 0.907 0.854 0.535 1.0 Cr Cr7 1 0.093 0.146 0.035 1.0 N N8 1 0.586 0.859 0.334 1.0 N N9 1 0.414 0.141 0.834 1.0 N N10 1 0.914 0.359 0.834 1.0 N N11 1 0.086 0.641 0.334 1.0 N N12 1 0.571 0.393 0.409 1.0 N N13 1 0.429 0.607 0.909 1.0 N N14 1 0.929 0.893 0.909 1.0 N N15 1 0.071 0.107 0.409 1.0 [/CIF]

P4Ru

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.686 _cell_length_b 4.693 _cell_length_c 7.122 _cell_angle_alpha 80.522 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P4Ru _chemical_formula_sum 'P8 Ru2' _cell_volume 154.472 _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 P P0 1 0.809 0.784 0.748 1.0 P P1 1 0.309 0.216 0.752 1.0 P P2 1 0.191 0.216 0.252 1.0 P P3 1 0.691 0.784 0.248 1.0 P P4 1 0.351 0.620 0.089 1.0 P P5 1 0.851 0.380 0.411 1.0 P P6 1 0.649 0.380 0.911 1.0 P P7 1 0.149 0.620 0.589 1.0 Ru Ru8 1 0.500 0.000 0.500 1.0 Ru Ru9 1 0.000 0.000 0.000 1.0 [/CIF]

BaSrSmBiO6

P222

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.707 _cell_length_b 8.712 _cell_length_c 8.704 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrSmBiO6 _chemical_formula_sum 'Ba4 Sr4 Sm4 Bi4 O24' _cell_volume 660.304 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.000 0.000 0.000 1.0 Ba Ba1 1 0.500 0.500 0.500 1.0 Ba Ba2 1 0.500 0.000 0.500 1.0 Ba Ba3 1 0.500 0.500 0.000 1.0 Sr Sr4 1 0.000 0.500 0.500 1.0 Sr Sr5 1 0.500 0.000 0.000 1.0 Sr Sr6 1 0.000 0.500 0.000 1.0 Sr Sr7 1 0.000 0.000 0.500 1.0 Sm Sm8 1 0.247 0.249 0.249 1.0 Sm Sm9 1 0.753 0.751 0.249 1.0 Sm Sm10 1 0.753 0.249 0.751 1.0 Sm Sm11 1 0.247 0.751 0.751 1.0 Bi Bi12 1 0.753 0.751 0.750 1.0 Bi Bi13 1 0.247 0.249 0.750 1.0 Bi Bi14 1 0.247 0.751 0.250 1.0 Bi Bi15 1 0.753 0.249 0.250 1.0 O O16 1 0.992 0.204 0.285 1.0 O O17 1 0.008 0.796 0.285 1.0 O O18 1 0.008 0.204 0.715 1.0 O O19 1 0.992 0.796 0.715 1.0 O O20 1 0.284 0.990 0.206 1.0 O O21 1 0.284 0.010 0.794 1.0 O O22 1 0.716 0.010 0.206 1.0 O O23 1 0.716 0.990 0.794 1.0 O O24 1 0.208 0.289 0.990 1.0 O O25 1 0.792 0.289 0.010 1.0 O O26 1 0.208 0.711 0.010 1.0 O O27 1 0.792 0.711 0.990 1.0 O O28 1 0.510 0.282 0.224 1.0 O O29 1 0.490 0.718 0.224 1.0 O O30 1 0.490 0.282 0.776 1.0 O O31 1 0.510 0.718 0.776 1.0 O O32 1 0.211 0.510 0.287 1.0 O O33 1 0.211 0.490 0.713 1.0 O O34 1 0.789 0.490 0.287 1.0 O O35 1 0.789 0.510 0.713 1.0 O O36 1 0.278 0.219 0.509 1.0 O O37 1 0.722 0.219 0.491 1.0 O O38 1 0.278 0.781 0.491 1.0 O O39 1 0.722 0.781 0.509 1.0 [/CIF]

NaNiCSO7

P2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.553 _cell_length_b 5.183 _cell_length_c 9.052 _cell_angle_alpha 87.857 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaNiCSO7 _chemical_formula_sum 'Na2 Ni2 C2 S2 O14' _cell_volume 307.233 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.524 0.761 0.761 1.0 Na Na1 1 0.024 0.239 0.239 1.0 Ni Ni2 1 0.237 0.217 0.649 1.0 Ni Ni3 1 0.737 0.783 0.351 1.0 C C4 1 0.256 0.276 0.918 1.0 C C5 1 0.756 0.724 0.082 1.0 S S6 1 0.746 0.277 0.574 1.0 S S7 1 0.246 0.723 0.426 1.0 O O8 1 0.756 0.692 0.946 1.0 O O9 1 0.253 0.051 0.860 1.0 O O10 1 0.256 0.467 0.820 1.0 O O11 1 0.926 0.216 0.667 1.0 O O12 1 0.562 0.197 0.662 1.0 O O13 1 0.255 0.856 0.569 1.0 O O14 1 0.732 0.563 0.541 1.0 O O15 1 0.232 0.437 0.459 1.0 O O16 1 0.755 0.144 0.431 1.0 O O17 1 0.062 0.803 0.338 1.0 O O18 1 0.426 0.784 0.333 1.0 O O19 1 0.756 0.533 0.180 1.0 O O20 1 0.753 0.949 0.140 1.0 O O21 1 0.256 0.308 0.054 1.0 [/CIF]

Na2Pd(S4O13)2

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.356 _cell_length_b 7.245 _cell_length_c 9.613 _cell_angle_alpha 78.851 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Pd(S4O13)2 _chemical_formula_sum 'Na4 Pd2 S16 O52' _cell_volume 1117.599 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.123 0.744 0.112 1.0 Na Na1 1 0.623 0.256 0.388 1.0 Na Na2 1 0.877 0.256 0.888 1.0 Na Na3 1 0.377 0.744 0.612 1.0 Pd Pd4 1 0.500 0.000 0.000 1.0 Pd Pd5 1 0.000 0.000 0.500 1.0 S S6 1 0.114 0.212 0.256 1.0 S S7 1 0.614 0.788 0.244 1.0 S S8 1 0.886 0.788 0.744 1.0 S S9 1 0.386 0.212 0.756 1.0 S S10 1 0.293 0.159 0.297 1.0 S S11 1 0.793 0.841 0.203 1.0 S S12 1 0.707 0.841 0.703 1.0 S S13 1 0.207 0.159 0.797 1.0 S S14 1 0.409 0.459 0.301 1.0 S S15 1 0.909 0.541 0.199 1.0 S S16 1 0.591 0.541 0.699 1.0 S S17 1 0.091 0.459 0.801 1.0 S S18 1 0.350 0.707 0.039 1.0 S S19 1 0.850 0.293 0.461 1.0 S S20 1 0.650 0.293 0.961 1.0 S S21 1 0.150 0.707 0.539 1.0 O O22 1 0.129 0.394 0.170 1.0 O O23 1 0.629 0.606 0.330 1.0 O O24 1 0.871 0.606 0.830 1.0 O O25 1 0.371 0.394 0.670 1.0 O O26 1 0.060 0.222 0.378 1.0 O O27 1 0.560 0.778 0.122 1.0 O O28 1 0.940 0.778 0.622 1.0 O O29 1 0.440 0.222 0.878 1.0 O O30 1 0.102 0.053 0.189 1.0 O O31 1 0.602 0.947 0.311 1.0 O O32 1 0.898 0.947 0.811 1.0 O O33 1 0.398 0.053 0.689 1.0 O O34 1 0.204 0.157 0.357 1.0 O O35 1 0.704 0.843 0.143 1.0 O O36 1 0.796 0.843 0.643 1.0 O O37 1 0.296 0.157 0.857 1.0 O O38 1 0.336 0.012 0.387 1.0 O O39 1 0.836 0.988 0.113 1.0 O O40 1 0.664 0.988 0.613 1.0 O O41 1 0.164 0.012 0.887 1.0 O O42 1 0.294 0.185 0.146 1.0 O O43 1 0.794 0.815 0.354 1.0 O O44 1 0.706 0.815 0.854 1.0 O O45 1 0.206 0.185 0.646 1.0 O O46 1 0.320 0.363 0.342 1.0 O O47 1 0.820 0.637 0.158 1.0 O O48 1 0.680 0.637 0.658 1.0 O O49 1 0.180 0.363 0.842 1.0 O O50 1 0.471 0.318 0.330 1.0 O O51 1 0.971 0.682 0.170 1.0 O O52 1 0.529 0.682 0.670 1.0 O O53 1 0.029 0.318 0.830 1.0 O O54 1 0.409 0.619 0.368 1.0 O O55 1 0.909 0.381 0.132 1.0 O O56 1 0.591 0.381 0.632 1.0 O O57 1 0.091 0.619 0.868 1.0 O O58 1 0.406 0.517 0.134 1.0 O O59 1 0.906 0.483 0.366 1.0 O O60 1 0.594 0.483 0.866 1.0 O O61 1 0.094 0.517 0.634 1.0 O O62 1 0.270 0.688 0.101 1.0 O O63 1 0.770 0.312 0.399 1.0 O O64 1 0.730 0.312 0.899 1.0 O O65 1 0.230 0.688 0.601 1.0 O O66 1 0.362 0.674 0.898 1.0 O O67 1 0.862 0.326 0.602 1.0 O O68 1 0.638 0.326 0.102 1.0 O O69 1 0.138 0.674 0.398 1.0 O O70 1 0.393 0.873 0.074 1.0 O O71 1 0.893 0.127 0.426 1.0 O O72 1 0.607 0.127 0.926 1.0 O O73 1 0.107 0.873 0.574 1.0 [/CIF]

YCu(WO4)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.143 _cell_length_b 6.080 _cell_length_c 6.118 _cell_angle_alpha 108.913 _cell_angle_beta 91.746 _cell_angle_gamma 113.744 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCu(WO4)2 _chemical_formula_sum 'Y1 Cu1 W2 O8' _cell_volume 162.789 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.378 0.901 0.278 1.0 Cu Cu1 1 0.864 0.894 0.770 1.0 W W2 1 0.125 0.412 0.610 1.0 W W3 1 0.626 0.389 0.945 1.0 O O4 1 0.908 0.602 0.751 1.0 O O5 1 0.401 0.591 0.950 1.0 O O6 1 0.356 0.651 0.497 1.0 O O7 1 0.890 0.638 0.204 1.0 O O8 1 0.840 0.198 0.800 1.0 O O9 1 0.398 0.154 0.062 1.0 O O10 1 0.351 0.211 0.606 1.0 O O11 1 0.866 0.162 0.348 1.0 [/CIF]

Li2UBr6

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.893 _cell_length_b 6.893 _cell_length_c 6.492 _cell_angle_alpha 89.844 _cell_angle_beta 89.845 _cell_angle_gamma 119.744 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2UBr6 _chemical_formula_sum 'Li2 U1 Br6' _cell_volume 267.852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.334 0.666 0.500 1.0 Li Li1 1 0.666 0.334 0.500 1.0 U U2 1 0.000 0.000 0.500 1.0 Br Br3 1 0.662 0.662 0.736 1.0 Br Br4 1 0.001 0.337 0.738 1.0 Br Br5 1 0.337 0.002 0.738 1.0 Br Br6 1 0.338 0.338 0.264 1.0 Br Br7 1 0.999 0.663 0.262 1.0 Br Br8 1 0.663 0.998 0.262 1.0 [/CIF]

Mg2SnSe4

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.534 _cell_length_b 7.938 _cell_length_c 13.678 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2SnSe4 _chemical_formula_sum 'Mg8 Sn4 Se16' _cell_volume 709.398 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.500 0.000 0.500 1.0 Mg Mg1 1 0.000 0.500 0.000 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Mg Mg3 1 0.000 0.000 0.000 1.0 Mg Mg4 1 0.499 0.750 0.231 1.0 Mg Mg5 1 0.001 0.750 0.731 1.0 Mg Mg6 1 0.501 0.250 0.769 1.0 Mg Mg7 1 0.999 0.250 0.269 1.0 Sn Sn8 1 0.919 0.750 0.411 1.0 Sn Sn9 1 0.581 0.750 0.911 1.0 Sn Sn10 1 0.081 0.250 0.589 1.0 Sn Sn11 1 0.419 0.250 0.089 1.0 Se Se12 1 0.302 0.750 0.408 1.0 Se Se13 1 0.198 0.750 0.908 1.0 Se Se14 1 0.698 0.250 0.592 1.0 Se Se15 1 0.802 0.250 0.092 1.0 Se Se16 1 0.744 0.750 0.577 1.0 Se Se17 1 0.756 0.750 0.077 1.0 Se Se18 1 0.256 0.250 0.423 1.0 Se Se19 1 0.244 0.250 0.923 1.0 Se Se20 1 0.738 0.997 0.331 1.0 Se Se21 1 0.762 0.503 0.831 1.0 Se Se22 1 0.262 0.497 0.669 1.0 Se Se23 1 0.238 0.003 0.169 1.0 Se Se24 1 0.262 0.003 0.669 1.0 Se Se25 1 0.238 0.497 0.169 1.0 Se Se26 1 0.738 0.503 0.331 1.0 Se Se27 1 0.762 0.997 0.831 1.0 [/CIF]

Sr2GdMgRuO6

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.719 _cell_length_b 5.719 _cell_length_c 5.694 _cell_angle_alpha 70.249 _cell_angle_beta 70.249 _cell_angle_gamma 63.982 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2GdMgRuO6 _chemical_formula_sum 'Sr2 Gd1 Mg1 Ru1 O6' _cell_volume 153.528 _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 0.200 0.200 0.349 1.0 Sr Sr1 1 0.800 0.800 0.651 1.0 Gd Gd2 1 0.000 0.000 0.000 1.0 Mg Mg3 1 0.500 0.500 0.000 1.0 Ru Ru4 1 0.500 0.500 0.500 1.0 O O5 1 0.306 0.306 0.860 1.0 O O6 1 0.694 0.694 0.140 1.0 O O7 1 0.665 0.197 0.297 1.0 O O8 1 0.803 0.335 0.703 1.0 O O9 1 0.335 0.803 0.703 1.0 O O10 1 0.197 0.665 0.297 1.0 [/CIF]

CsSr(BH4)3

P2_12_12

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.212 _cell_length_b 8.408 _cell_length_c 8.378 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSr(BH4)3 _chemical_formula_sum 'Cs2 Sr2 B6 H24' _cell_volume 437.571 _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 0.511 0.500 0.000 1.0 Cs Cs1 1 0.489 0.000 0.500 1.0 Sr Sr2 1 0.985 0.500 0.500 1.0 Sr Sr3 1 0.015 0.000 0.000 1.0 B B4 1 0.009 0.697 0.798 1.0 B B5 1 0.009 0.303 0.202 1.0 B B6 1 0.991 0.197 0.702 1.0 B B7 1 0.991 0.803 0.298 1.0 B B8 1 0.516 0.000 0.000 1.0 B B9 1 0.484 0.500 0.500 1.0 H H10 1 0.039 0.553 0.805 1.0 H H11 1 0.039 0.447 0.195 1.0 H H12 1 0.961 0.053 0.695 1.0 H H13 1 0.961 0.947 0.305 1.0 H H14 1 0.988 0.745 0.659 1.0 H H15 1 0.988 0.255 0.341 1.0 H H16 1 0.012 0.245 0.841 1.0 H H17 1 0.012 0.755 0.159 1.0 H H18 1 0.848 0.732 0.874 1.0 H H19 1 0.848 0.268 0.126 1.0 H H20 1 0.152 0.232 0.626 1.0 H H21 1 0.152 0.768 0.374 1.0 H H22 1 0.168 0.763 0.851 1.0 H H23 1 0.168 0.237 0.149 1.0 H H24 1 0.832 0.263 0.649 1.0 H H25 1 0.832 0.737 0.351 1.0 H H26 1 0.626 0.938 0.105 1.0 H H27 1 0.626 0.062 0.895 1.0 H H28 1 0.374 0.438 0.395 1.0 H H29 1 0.374 0.562 0.605 1.0 H H30 1 0.405 0.896 0.939 1.0 H H31 1 0.405 0.104 0.061 1.0 H H32 1 0.595 0.396 0.561 1.0 H H33 1 0.595 0.604 0.439 1.0 [/CIF]

NaMgTi2BiO6

R3

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.733 _cell_length_b 6.733 _cell_length_c 6.733 _cell_angle_alpha 48.066 _cell_angle_beta 48.066 _cell_angle_gamma 48.066 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMgTi2BiO6 _chemical_formula_sum 'Na1 Mg1 Ti2 Bi1 O6' _cell_volume 154.780 _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 0.180 0.180 0.180 1.0 Mg Mg1 1 0.343 0.343 0.343 1.0 Ti Ti2 1 0.012 0.012 0.012 1.0 Ti Ti3 1 0.604 0.604 0.604 1.0 Bi Bi4 1 0.761 0.761 0.761 1.0 O O5 1 0.146 0.310 0.756 1.0 O O6 1 0.310 0.756 0.146 1.0 O O7 1 0.756 0.146 0.310 1.0 O O8 1 0.270 0.941 0.611 1.0 O O9 1 0.611 0.270 0.941 1.0 O O10 1 0.941 0.611 0.270 1.0 [/CIF]

CaEuNbZnO6

F-43m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.664 _cell_length_b 5.664 _cell_length_c 5.664 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaEuNbZnO6 _chemical_formula_sum 'Ca1 Eu1 Nb1 Zn1 O6' _cell_volume 128.460 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.750 0.750 0.750 1.0 Eu Eu1 1 0.250 0.250 0.250 1.0 Nb Nb2 1 0.000 0.000 0.000 1.0 Zn Zn3 1 0.500 0.500 0.500 1.0 O O4 1 0.752 0.248 0.248 1.0 O O5 1 0.248 0.752 0.752 1.0 O O6 1 0.752 0.248 0.752 1.0 O O7 1 0.248 0.752 0.248 1.0 O O8 1 0.752 0.752 0.248 1.0 O O9 1 0.248 0.248 0.752 1.0 [/CIF]

Mg6TiFe

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.782 _cell_length_b 6.088 _cell_length_c 6.277 _cell_angle_alpha 119.005 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6TiFe _chemical_formula_sum 'Mg6 Ti1 Fe1' _cell_volume 159.842 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.000 0.806 0.611 1.0 Mg Mg1 1 0.000 0.824 0.166 1.0 Mg Mg2 1 0.000 0.343 0.166 1.0 Mg Mg3 1 0.000 0.331 0.662 1.0 Mg Mg4 1 0.500 0.681 0.841 1.0 Mg Mg5 1 0.500 0.160 0.841 1.0 Mg Mg6 1 0.500 0.166 0.333 1.0 Ti Ti7 1 0.500 0.690 0.379 1.0 [/CIF]

LiLaTl2

Immm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.893 _cell_length_b 13.107 _cell_length_c 13.107 _cell_angle_alpha 62.188 _cell_angle_beta 63.021 _cell_angle_gamma 63.021 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLaTl2 _chemical_formula_sum 'Li1 La1 Tl2' _cell_volume 1532.696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 La La1 1 0.500 0.000 0.000 1.0 Tl Tl2 1 0.766 0.000 0.000 1.0 Tl Tl3 1 0.234 0.000 0.000 1.0 [/CIF]

Rb3Ir(NO2)6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.986 _cell_length_b 7.986 _cell_length_c 7.986 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Ir(NO2)6 _chemical_formula_sum 'Rb3 Ir1 N6 O12' _cell_volume 360.134 _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 0.500 0.500 0.500 1.0 Rb Rb1 1 0.750 0.750 0.750 1.0 Rb Rb2 1 0.250 0.250 0.250 1.0 Ir Ir3 1 0.000 0.000 0.000 1.0 N N4 1 0.177 0.177 0.823 1.0 N N5 1 0.823 0.177 0.823 1.0 N N6 1 0.823 0.823 0.177 1.0 N N7 1 0.823 0.177 0.177 1.0 N N8 1 0.177 0.823 0.177 1.0 N N9 1 0.177 0.823 0.823 1.0 O O10 1 0.581 0.419 0.000 1.0 O O11 1 0.581 0.000 0.419 1.0 O O12 1 0.581 0.000 0.000 1.0 O O13 1 0.000 0.000 0.581 1.0 O O14 1 0.419 0.000 0.000 1.0 O O15 1 0.419 0.000 0.581 1.0 O O16 1 0.000 0.419 0.000 1.0 O O17 1 0.000 0.000 0.419 1.0 O O18 1 0.419 0.581 0.000 1.0 O O19 1 0.000 0.581 0.419 1.0 O O20 1 0.000 0.419 0.581 1.0 O O21 1 0.000 0.581 0.000 1.0 [/CIF]

CaMg

Pmma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.578 _cell_length_b 5.730 _cell_length_c 5.994 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMg _chemical_formula_sum 'Ca2 Mg2' _cell_volume 122.887 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.500 0.750 0.309 1.0 Ca Ca1 1 0.500 0.250 0.691 1.0 Mg Mg2 1 0.000 0.750 0.825 1.0 Mg Mg3 1 0.000 0.250 0.175 1.0 [/CIF]

La3Cl

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.898 _cell_length_b 4.898 _cell_length_c 4.898 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Cl _chemical_formula_sum 'La3 Cl1' _cell_volume 117.487 _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 0.000 0.500 0.500 1.0 La La1 1 0.500 0.000 0.500 1.0 La La2 1 0.500 0.500 0.000 1.0 Cl Cl3 1 0.000 0.000 0.000 1.0 [/CIF]

LiVP2O7

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.936 _cell_length_b 6.411 _cell_length_c 6.167 _cell_angle_alpha 109.396 _cell_angle_beta 103.699 _cell_angle_gamma 98.961 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVP2O7 _chemical_formula_sum 'Li2 V2 P4 O14' _cell_volume 277.953 _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 0.000 1.0 Li Li1 1 0.000 0.500 0.000 1.0 V V2 1 0.368 0.228 0.680 1.0 V V3 1 0.632 0.772 0.320 1.0 P P4 1 0.821 0.211 0.546 1.0 P P5 1 0.448 0.317 0.230 1.0 P P6 1 0.552 0.683 0.770 1.0 P P7 1 0.179 0.789 0.454 1.0 O O8 1 0.785 0.037 0.384 1.0 O O9 1 0.695 0.194 0.717 1.0 O O10 1 0.409 0.205 0.998 1.0 O O11 1 0.276 0.208 0.325 1.0 O O12 1 0.723 0.344 0.397 1.0 O O13 1 0.089 0.316 0.686 1.0 O O14 1 0.579 0.496 0.773 1.0 O O15 1 0.421 0.504 0.227 1.0 O O16 1 0.911 0.684 0.314 1.0 O O17 1 0.277 0.656 0.603 1.0 O O18 1 0.724 0.792 0.675 1.0 O O19 1 0.591 0.795 0.002 1.0 O O20 1 0.305 0.806 0.283 1.0 O O21 1 0.215 0.963 0.616 1.0 [/CIF]

ZnCoP2O7

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.426 _cell_length_b 7.062 _cell_length_c 6.273 _cell_angle_alpha 77.400 _cell_angle_beta 81.083 _cell_angle_gamma 69.357 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCoP2O7 _chemical_formula_sum 'Zn2 Co2 P4 O14' _cell_volume 259.002 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.285 0.198 0.934 1.0 Zn Zn1 1 0.717 0.799 0.069 1.0 Co Co2 1 0.907 0.209 0.334 1.0 Co Co3 1 0.093 0.802 0.670 1.0 P P4 1 0.208 0.770 0.166 1.0 P P5 1 0.790 0.231 0.837 1.0 P P6 1 0.646 0.675 0.602 1.0 P P7 1 0.355 0.323 0.397 1.0 O O8 1 0.630 0.452 0.739 1.0 O O9 1 0.364 0.550 0.269 1.0 O O10 1 0.066 0.745 0.003 1.0 O O11 1 0.935 0.253 0.998 1.0 O O12 1 0.246 0.354 0.628 1.0 O O13 1 0.758 0.632 0.374 1.0 O O14 1 0.597 0.191 0.383 1.0 O O15 1 0.405 0.811 0.605 1.0 O O16 1 0.628 0.116 0.950 1.0 O O17 1 0.375 0.880 0.049 1.0 O O18 1 0.943 0.126 0.654 1.0 O O19 1 0.053 0.881 0.345 1.0 O O20 1 0.210 0.269 0.258 1.0 O O21 1 0.790 0.732 0.737 1.0 [/CIF]

Gd(IO3)3

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.923 _cell_length_b 8.747 _cell_length_c 16.565 _cell_angle_alpha 65.401 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd(IO3)3 _chemical_formula_sum 'Gd4 I12 O36' _cell_volume 780.399 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.224 0.358 0.601 1.0 Gd Gd1 1 0.724 0.642 0.899 1.0 Gd Gd2 1 0.776 0.642 0.399 1.0 Gd Gd3 1 0.276 0.358 0.101 1.0 I I4 1 0.854 0.142 0.522 1.0 I I5 1 0.354 0.858 0.978 1.0 I I6 1 0.146 0.858 0.478 1.0 I I7 1 0.646 0.142 0.022 1.0 I I8 1 0.904 0.082 0.800 1.0 I I9 1 0.404 0.918 0.700 1.0 I I10 1 0.096 0.918 0.200 1.0 I I11 1 0.596 0.082 0.300 1.0 I I12 1 0.687 0.573 0.648 1.0 I I13 1 0.187 0.427 0.852 1.0 I I14 1 0.313 0.427 0.352 1.0 I I15 1 0.813 0.573 0.148 1.0 O O16 1 0.028 0.102 0.619 1.0 O O17 1 0.528 0.898 0.881 1.0 O O18 1 0.972 0.898 0.381 1.0 O O19 1 0.472 0.102 0.119 1.0 O O20 1 0.108 0.631 0.511 1.0 O O21 1 0.608 0.369 0.989 1.0 O O22 1 0.892 0.369 0.489 1.0 O O23 1 0.392 0.631 0.011 1.0 O O24 1 0.079 0.142 0.445 1.0 O O25 1 0.579 0.858 0.055 1.0 O O26 1 0.921 0.858 0.555 1.0 O O27 1 0.421 0.142 0.945 1.0 O O28 1 0.182 0.156 0.755 1.0 O O29 1 0.682 0.844 0.745 1.0 O O30 1 0.818 0.844 0.245 1.0 O O31 1 0.318 0.156 0.255 1.0 O O32 1 0.910 0.163 0.885 1.0 O O33 1 0.410 0.837 0.615 1.0 O O34 1 0.090 0.837 0.115 1.0 O O35 1 0.590 0.163 0.385 1.0 O O36 1 0.995 0.866 0.866 1.0 O O37 1 0.495 0.134 0.634 1.0 O O38 1 0.005 0.134 0.134 1.0 O O39 1 0.505 0.866 0.366 1.0 O O40 1 0.443 0.440 0.697 1.0 O O41 1 0.943 0.560 0.803 1.0 O O42 1 0.557 0.560 0.303 1.0 O O43 1 0.057 0.440 0.197 1.0 O O44 1 0.603 0.604 0.537 1.0 O O45 1 0.103 0.396 0.963 1.0 O O46 1 0.397 0.396 0.463 1.0 O O47 1 0.897 0.604 0.037 1.0 O O48 1 0.892 0.404 0.670 1.0 O O49 1 0.392 0.596 0.830 1.0 O O50 1 0.108 0.596 0.330 1.0 O O51 1 0.608 0.404 0.170 1.0 [/CIF]

Ni(WO4)2

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.918 _cell_length_b 5.101 _cell_length_c 6.649 _cell_angle_alpha 109.949 _cell_angle_beta 89.664 _cell_angle_gamma 107.110 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni(WO4)2 _chemical_formula_sum 'Ni1 W2 O8' _cell_volume 149.007 _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 0.500 1.0 W W1 1 0.748 0.518 0.681 1.0 W W2 1 0.252 0.482 0.319 1.0 O O3 1 0.686 0.712 0.936 1.0 O O4 1 0.878 0.241 0.740 1.0 O O5 1 0.646 0.711 0.469 1.0 O O6 1 0.890 0.220 0.355 1.0 O O7 1 0.122 0.759 0.260 1.0 O O8 1 0.314 0.288 0.064 1.0 O O9 1 0.354 0.289 0.531 1.0 O O10 1 0.110 0.780 0.645 1.0 [/CIF]

Na4Nb9(P2O13)3

P2_12_12

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.506 _cell_length_b 14.696 _cell_length_c 20.205 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Nb9(P2O13)3 _chemical_formula_sum 'Na8 Nb18 P12 O78' _cell_volume 1634.750 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.748 0.203 0.377 1.0 Na Na1 1 0.246 0.287 0.559 1.0 Na Na2 1 0.246 0.713 0.441 1.0 Na Na3 1 0.252 0.703 0.123 1.0 Na Na4 1 0.252 0.297 0.877 1.0 Na Na5 1 0.754 0.787 0.941 1.0 Na Na6 1 0.748 0.797 0.623 1.0 Na Na7 1 0.754 0.213 0.059 1.0 Nb Nb8 1 0.764 0.401 0.616 1.0 Nb Nb9 1 0.256 0.888 0.223 1.0 Nb Nb10 1 0.749 0.596 0.064 1.0 Nb Nb11 1 0.245 0.521 0.831 1.0 Nb Nb12 1 0.251 0.096 0.436 1.0 Nb Nb13 1 0.744 0.388 0.277 1.0 Nb Nb14 1 0.736 0.000 0.000 1.0 Nb Nb15 1 0.245 0.479 0.169 1.0 Nb Nb16 1 0.755 0.979 0.331 1.0 Nb Nb17 1 0.264 0.500 0.500 1.0 Nb Nb18 1 0.236 0.099 0.116 1.0 Nb Nb19 1 0.764 0.599 0.384 1.0 Nb Nb20 1 0.744 0.612 0.723 1.0 Nb Nb21 1 0.749 0.404 0.936 1.0 Nb Nb22 1 0.251 0.904 0.564 1.0 Nb Nb23 1 0.236 0.901 0.884 1.0 Nb Nb24 1 0.256 0.112 0.777 1.0 Nb Nb25 1 0.755 0.021 0.669 1.0 P P26 1 0.256 0.678 0.962 1.0 P P27 1 0.240 0.671 0.616 1.0 P P28 1 0.760 0.829 0.116 1.0 P P29 1 0.733 0.165 0.216 1.0 P P30 1 0.267 0.335 0.716 1.0 P P31 1 0.240 0.329 0.384 1.0 P P32 1 0.744 0.178 0.538 1.0 P P33 1 0.744 0.822 0.462 1.0 P P34 1 0.733 0.835 0.784 1.0 P P35 1 0.760 0.171 0.884 1.0 P P36 1 0.256 0.322 0.038 1.0 P P37 1 0.267 0.665 0.284 1.0 O O38 1 0.485 0.167 0.510 1.0 O O39 1 0.961 0.832 0.828 1.0 O O40 1 0.487 0.949 0.939 1.0 O O41 1 0.259 0.374 0.454 1.0 O O42 1 0.733 0.752 0.736 1.0 O O43 1 0.729 0.078 0.261 1.0 O O44 1 0.961 0.168 0.172 1.0 O O45 1 0.515 0.333 0.010 1.0 O O46 1 0.271 0.578 0.239 1.0 O O47 1 0.240 0.993 0.818 1.0 O O48 1 0.267 0.252 0.764 1.0 O O49 1 0.983 0.950 0.938 1.0 O O50 1 0.271 0.422 0.761 1.0 O O51 1 0.979 0.909 0.277 1.0 O O52 1 0.492 0.330 0.671 1.0 O O53 1 0.772 0.723 0.436 1.0 O O54 1 0.472 0.444 0.891 1.0 O O55 1 0.019 0.157 0.857 1.0 O O56 1 0.714 0.725 0.107 1.0 O O57 1 0.941 0.166 0.484 1.0 O O58 1 0.213 0.611 0.905 1.0 O O59 1 0.228 0.777 0.936 1.0 O O60 1 0.787 0.889 0.405 1.0 O O61 1 0.442 0.366 0.340 1.0 O O62 1 0.492 0.670 0.329 1.0 O O63 1 0.787 0.111 0.595 1.0 O O64 1 0.979 0.091 0.723 1.0 O O65 1 0.527 0.583 0.793 1.0 O O66 1 0.941 0.834 0.516 1.0 O O67 1 0.779 0.500 0.000 1.0 O O68 1 0.017 0.550 0.438 1.0 O O69 1 0.228 0.223 0.064 1.0 O O70 1 0.976 0.555 0.127 1.0 O O71 1 0.267 0.748 0.236 1.0 O O72 1 0.760 0.493 0.682 1.0 O O73 1 0.485 0.833 0.490 1.0 O O74 1 0.558 0.134 0.840 1.0 O O75 1 0.741 0.126 0.954 1.0 O O76 1 0.472 0.556 0.109 1.0 O O77 1 0.981 0.343 0.357 1.0 O O78 1 0.527 0.417 0.207 1.0 O O79 1 0.528 0.056 0.391 1.0 O O80 1 0.558 0.866 0.160 1.0 O O81 1 0.714 0.275 0.893 1.0 O O82 1 0.508 0.170 0.171 1.0 O O83 1 0.473 0.917 0.293 1.0 O O84 1 0.442 0.634 0.660 1.0 O O85 1 0.508 0.830 0.829 1.0 O O86 1 0.021 0.409 0.223 1.0 O O87 1 0.039 0.332 0.672 1.0 O O88 1 0.024 0.945 0.627 1.0 O O89 1 0.059 0.666 0.016 1.0 O O90 1 0.513 0.551 0.439 1.0 O O91 1 0.733 0.248 0.264 1.0 O O92 1 0.515 0.667 0.990 1.0 O O93 1 0.983 0.050 0.062 1.0 O O94 1 0.019 0.843 0.143 1.0 O O95 1 0.760 0.507 0.318 1.0 O O96 1 0.021 0.591 0.777 1.0 O O97 1 0.221 0.000 0.500 1.0 O O98 1 0.240 0.007 0.182 1.0 O O99 1 0.976 0.445 0.873 1.0 O O100 1 0.487 0.051 0.061 1.0 O O101 1 0.286 0.225 0.393 1.0 O O102 1 0.741 0.874 0.046 1.0 O O103 1 0.213 0.389 0.095 1.0 O O104 1 0.024 0.055 0.373 1.0 O O105 1 0.981 0.657 0.643 1.0 O O106 1 0.017 0.450 0.562 1.0 O O107 1 0.259 0.626 0.546 1.0 O O108 1 0.286 0.775 0.607 1.0 O O109 1 0.039 0.668 0.328 1.0 O O110 1 0.528 0.944 0.609 1.0 O O111 1 0.772 0.277 0.564 1.0 O O112 1 0.513 0.449 0.561 1.0 O O113 1 0.059 0.334 0.984 1.0 O O114 1 0.473 0.083 0.707 1.0 O O115 1 0.729 0.922 0.739 1.0 [/CIF]

RbMgCr3O8

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.332 _cell_length_b 5.332 _cell_length_c 7.100 _cell_angle_alpha 87.165 _cell_angle_beta 87.165 _cell_angle_gamma 65.071 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMgCr3O8 _chemical_formula_sum 'Rb1 Mg1 Cr3 O8' _cell_volume 182.764 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.989 0.989 0.017 1.0 Mg Mg1 1 0.332 0.332 0.744 1.0 Cr Cr2 1 0.366 0.366 0.286 1.0 Cr Cr3 1 0.639 0.639 0.704 1.0 Cr Cr4 1 0.997 0.997 0.509 1.0 O O5 1 0.732 0.268 0.698 1.0 O O6 1 0.714 0.236 0.323 1.0 O O7 1 0.236 0.714 0.323 1.0 O O8 1 0.268 0.732 0.698 1.0 O O9 1 0.226 0.226 0.489 1.0 O O10 1 0.772 0.772 0.528 1.0 O O11 1 0.698 0.698 0.917 1.0 O O12 1 0.306 0.306 0.061 1.0 [/CIF]

HoCoC

P4_2/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.617 _cell_length_b 3.617 _cell_length_c 6.806 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoCoC _chemical_formula_sum 'Ho2 Co2 C2' _cell_volume 89.033 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.000 0.000 0.750 1.0 Ho Ho1 1 0.000 0.000 0.250 1.0 Co Co2 1 0.500 0.500 0.000 1.0 Co Co3 1 0.500 0.500 0.500 1.0 C C4 1 0.500 0.000 0.500 1.0 C C5 1 0.000 0.500 0.000 1.0 [/CIF]

BaCaHfSnO6

F-43m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.855 _cell_length_b 5.855 _cell_length_c 5.855 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaHfSnO6 _chemical_formula_sum 'Ba1 Ca1 Hf1 Sn1 O6' _cell_volume 141.946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.750 0.750 0.750 1.0 Ca Ca1 1 0.250 0.250 0.250 1.0 Hf Hf2 1 0.000 0.000 0.000 1.0 Sn Sn3 1 0.500 0.500 0.500 1.0 O O4 1 0.750 0.250 0.250 1.0 O O5 1 0.250 0.750 0.750 1.0 O O6 1 0.750 0.250 0.750 1.0 O O7 1 0.250 0.750 0.250 1.0 O O8 1 0.750 0.750 0.250 1.0 O O9 1 0.250 0.250 0.750 1.0 [/CIF]

Cu2I4N2O

P2_12_12_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.061 _cell_length_b 10.939 _cell_length_c 13.190 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2I4N2O _chemical_formula_sum 'Cu8 I16 N8 O4' _cell_volume 1018.826 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.939 0.020 0.723 1.0 Cu Cu1 1 0.561 0.980 0.223 1.0 Cu Cu2 1 0.439 0.480 0.277 1.0 Cu Cu3 1 0.061 0.520 0.777 1.0 Cu Cu4 1 0.931 0.269 0.745 1.0 Cu Cu5 1 0.569 0.731 0.245 1.0 Cu Cu6 1 0.431 0.231 0.255 1.0 Cu Cu7 1 0.069 0.769 0.755 1.0 I I8 1 0.723 0.457 0.703 1.0 I I9 1 0.777 0.543 0.203 1.0 I I10 1 0.223 0.043 0.297 1.0 I I11 1 0.277 0.957 0.797 1.0 I I12 1 0.733 0.127 0.860 1.0 I I13 1 0.767 0.873 0.360 1.0 I I14 1 0.233 0.373 0.140 1.0 I I15 1 0.267 0.627 0.640 1.0 I I16 1 0.739 0.172 0.159 1.0 I I17 1 0.761 0.828 0.659 1.0 I I18 1 0.239 0.328 0.841 1.0 I I19 1 0.261 0.672 0.341 1.0 I I20 1 0.009 0.163 0.569 1.0 I I21 1 0.491 0.837 0.069 1.0 I I22 1 0.509 0.337 0.431 1.0 I I23 1 0.991 0.663 0.931 1.0 N N24 1 0.962 0.295 0.345 1.0 N N25 1 0.538 0.705 0.845 1.0 N N26 1 0.462 0.205 0.655 1.0 N N27 1 0.038 0.795 0.155 1.0 N N28 1 0.243 0.029 0.992 1.0 N N29 1 0.257 0.971 0.492 1.0 N N30 1 0.743 0.471 0.008 1.0 N N31 1 0.757 0.529 0.508 1.0 O O32 1 0.409 0.973 0.522 1.0 O O33 1 0.091 0.027 0.022 1.0 O O34 1 0.909 0.527 0.478 1.0 O O35 1 0.591 0.473 0.978 1.0 [/CIF]

Sm3Y

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.387 _cell_length_b 7.387 _cell_length_c 5.894 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Y _chemical_formula_sum 'Sm6 Y2' _cell_volume 278.552 _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 0.168 0.337 0.250 1.0 Sm Sm1 1 0.663 0.832 0.250 1.0 Sm Sm2 1 0.168 0.831 0.250 1.0 Sm Sm3 1 0.832 0.663 0.750 1.0 Sm Sm4 1 0.337 0.168 0.750 1.0 Sm Sm5 1 0.832 0.168 0.750 1.0 Y Y6 1 0.333 0.667 0.750 1.0 Y Y7 1 0.667 0.333 0.250 1.0 [/CIF]

BaSrSi4(NO)4

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.349 _cell_length_b 7.396 _cell_length_c 7.448 _cell_angle_alpha 87.990 _cell_angle_beta 76.703 _cell_angle_gamma 83.394 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrSi4(NO)4 _chemical_formula_sum 'Ba2 Sr2 Si8 N8 O8' _cell_volume 391.396 _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 0.704 0.822 0.791 1.0 Ba Ba1 1 0.708 0.314 0.758 1.0 Sr Sr2 1 0.212 0.813 0.749 1.0 Sr Sr3 1 0.202 0.314 0.785 1.0 Si Si4 1 0.374 0.401 0.214 1.0 Si Si5 1 0.579 0.646 0.406 1.0 Si Si6 1 0.990 0.554 0.415 1.0 Si Si7 1 0.787 0.304 0.217 1.0 Si Si8 1 0.279 0.807 0.215 1.0 Si Si9 1 0.084 0.147 0.414 1.0 Si Si10 1 0.878 0.899 0.219 1.0 Si Si11 1 0.486 0.056 0.411 1.0 N N12 1 0.206 0.590 0.274 1.0 N N13 1 0.308 0.220 0.367 1.0 N N14 1 0.431 0.840 0.362 1.0 N N15 1 0.584 0.464 0.262 1.0 N N16 1 0.807 0.715 0.371 1.0 N N17 1 0.929 0.337 0.373 1.0 N N18 1 0.706 0.088 0.272 1.0 N N19 1 0.078 0.963 0.279 1.0 O O20 1 0.996 0.560 0.635 1.0 O O21 1 0.904 0.315 0.006 1.0 O O22 1 0.377 0.824 0.999 1.0 O O23 1 0.479 0.066 0.634 1.0 O O24 1 0.507 0.590 0.625 1.0 O O25 1 0.926 0.838 0.006 1.0 O O26 1 0.399 0.342 0.003 1.0 O O27 1 0.030 0.088 0.634 1.0 [/CIF]

Li7Mn4CoO12

Pm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.877 _cell_length_b 5.883 _cell_length_c 13.310 _cell_angle_alpha 77.488 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn4CoO12 _chemical_formula_sum 'Li7 Mn4 Co1 O12' _cell_volume 219.970 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.829 0.821 1.0 Li Li1 1 0.500 0.496 0.520 1.0 Li Li2 1 0.500 0.171 0.160 1.0 Li Li3 1 0.000 0.160 0.664 1.0 Li Li4 1 0.000 0.826 0.345 1.0 Li Li5 1 0.000 0.503 0.984 1.0 Li Li6 1 0.000 0.673 0.667 1.0 Mn Mn7 1 0.000 0.010 0.992 1.0 Mn Mn8 1 0.500 0.988 0.514 1.0 Mn Mn9 1 0.000 0.329 0.342 1.0 Mn Mn10 1 0.500 0.666 0.165 1.0 Co Co11 1 0.500 0.362 0.806 1.0 O O12 1 0.500 0.785 0.995 1.0 O O13 1 0.500 0.409 0.670 1.0 O O14 1 0.500 0.097 0.347 1.0 O O15 1 0.000 0.096 0.847 1.0 O O16 1 0.000 0.776 0.501 1.0 O O17 1 0.000 0.439 0.166 1.0 O O18 1 0.500 0.921 0.653 1.0 O O19 1 0.500 0.559 0.337 1.0 O O20 1 0.500 0.220 0.006 1.0 O O21 1 0.000 0.217 0.507 1.0 O O22 1 0.000 0.899 0.158 1.0 O O23 1 0.000 0.570 0.832 1.0 [/CIF]

BaSrYCu3PbO7

Cm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.850 _cell_length_b 3.866 _cell_length_c 14.347 _cell_angle_alpha 81.635 _cell_angle_beta 82.290 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrYCu3PbO7 _chemical_formula_sum 'Ba1 Sr1 Y1 Cu3 Pb1 O7' _cell_volume 209.282 _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 0.689 0.699 0.623 1.0 Sr Sr1 1 0.431 0.434 0.137 1.0 Y Y2 1 0.557 0.556 0.886 1.0 Cu Cu3 1 0.997 0.996 0.005 1.0 Cu Cu4 1 0.850 0.884 0.301 1.0 Cu Cu5 1 0.115 0.117 0.769 1.0 Pb Pb6 1 0.287 0.290 0.425 1.0 O O7 1 0.209 0.225 0.583 1.0 O O8 1 0.913 0.891 0.173 1.0 O O9 1 0.505 0.002 0.991 1.0 O O10 1 0.004 0.503 0.991 1.0 O O11 1 0.108 0.609 0.784 1.0 O O12 1 0.608 0.109 0.784 1.0 O O13 1 0.784 0.885 0.432 1.0 [/CIF]

MgV12Zn6O24

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.172 _cell_length_b 6.154 _cell_length_c 18.549 _cell_angle_alpha 60.270 _cell_angle_beta 60.093 _cell_angle_gamma 59.984 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV12Zn6O24 _chemical_formula_sum 'Mg1 V12 Zn6 O24' _cell_volume 499.516 _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 0.632 0.633 0.206 1.0 V V1 1 0.075 0.476 0.155 1.0 V V2 1 0.478 0.482 0.158 1.0 V V3 1 0.993 0.492 0.507 1.0 V V4 1 0.476 0.076 0.153 1.0 V V5 1 0.481 0.472 0.357 1.0 V V6 1 0.496 0.493 0.507 1.0 V V7 1 0.005 0.505 0.829 1.0 V V8 1 0.496 0.989 0.507 1.0 V V9 1 0.500 0.007 0.829 1.0 V V10 1 0.497 0.500 0.668 1.0 V V11 1 0.502 0.502 0.830 1.0 V V12 1 0.879 0.880 0.953 1.0 Zn Zn13 1 0.133 0.135 0.035 1.0 Zn Zn14 1 0.125 0.120 0.378 1.0 Zn Zn15 1 0.513 0.515 0.989 1.0 Zn Zn16 1 0.121 0.123 0.710 1.0 Zn Zn17 1 0.869 0.867 0.298 1.0 Zn Zn18 1 0.872 0.873 0.627 1.0 O O19 1 0.278 0.281 0.066 1.0 O O20 1 0.254 0.253 0.248 1.0 O O21 1 0.274 0.740 0.078 1.0 O O22 1 0.738 0.275 0.078 1.0 O O23 1 0.266 0.726 0.251 1.0 O O24 1 0.254 0.247 0.428 1.0 O O25 1 0.729 0.265 0.253 1.0 O O26 1 0.752 0.753 0.082 1.0 O O27 1 0.249 0.708 0.432 1.0 O O28 1 0.252 0.251 0.577 1.0 O O29 1 0.718 0.715 0.269 1.0 O O30 1 0.714 0.244 0.433 1.0 O O31 1 0.278 0.734 0.583 1.0 O O32 1 0.256 0.275 0.750 1.0 O O33 1 0.737 0.278 0.582 1.0 O O34 1 0.739 0.735 0.436 1.0 O O35 1 0.264 0.265 0.900 1.0 O O36 1 0.266 0.720 0.753 1.0 O O37 1 0.732 0.730 0.587 1.0 O O38 1 0.716 0.258 0.752 1.0 O O39 1 0.272 0.767 0.902 1.0 O O40 1 0.739 0.743 0.760 1.0 O O41 1 0.756 0.273 0.902 1.0 O O42 1 0.761 0.750 0.904 1.0 [/CIF]

Ti3MnV2(PO4)6

R3

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.591 _cell_length_b 8.591 _cell_length_c 8.591 _cell_angle_alpha 60.889 _cell_angle_beta 60.889 _cell_angle_gamma 60.889 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3MnV2(PO4)6 _chemical_formula_sum 'Ti3 Mn1 V2 P6 O24' _cell_volume 457.330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.646 0.646 0.646 1.0 Ti Ti1 1 0.857 0.857 0.857 1.0 Ti Ti2 1 0.354 0.354 0.354 1.0 Mn Mn3 1 0.145 0.145 0.145 1.0 V V4 1 0.001 0.001 0.001 1.0 V V5 1 0.502 0.502 0.502 1.0 P P6 1 0.547 0.952 0.249 1.0 P P7 1 0.249 0.547 0.952 1.0 P P8 1 0.952 0.249 0.547 1.0 P P9 1 0.045 0.746 0.458 1.0 P P10 1 0.746 0.458 0.045 1.0 P P11 1 0.458 0.045 0.746 1.0 O O12 1 0.311 0.497 0.120 1.0 O O13 1 0.120 0.311 0.497 1.0 O O14 1 0.497 0.120 0.311 1.0 O O15 1 0.745 0.940 0.090 1.0 O O16 1 0.400 0.978 0.185 1.0 O O17 1 0.572 0.758 0.412 1.0 O O18 1 0.090 0.745 0.940 1.0 O O19 1 0.412 0.572 0.758 1.0 O O20 1 0.999 0.813 0.619 1.0 O O21 1 0.758 0.412 0.572 1.0 O O22 1 0.050 0.898 0.266 1.0 O O23 1 0.813 0.619 0.999 1.0 O O24 1 0.185 0.400 0.978 1.0 O O25 1 0.940 0.090 0.745 1.0 O O26 1 0.239 0.585 0.447 1.0 O O27 1 0.978 0.185 0.400 1.0 O O28 1 0.585 0.447 0.239 1.0 O O29 1 0.898 0.266 0.050 1.0 O O30 1 0.447 0.239 0.585 1.0 O O31 1 0.619 0.999 0.813 1.0 O O32 1 0.266 0.050 0.898 1.0 O O33 1 0.518 0.888 0.667 1.0 O O34 1 0.888 0.667 0.518 1.0 O O35 1 0.667 0.518 0.888 1.0 [/CIF]

WO3

P6_3/mcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.457 _cell_length_b 7.457 _cell_length_c 7.536 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural WO3 _chemical_formula_sum 'W6 O18' _cell_volume 362.906 _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 W W0 1 0.533 0.533 0.750 1.0 W W1 1 0.467 0.000 0.750 1.0 W W2 1 0.000 0.467 0.750 1.0 W W3 1 0.467 0.467 0.250 1.0 W W4 1 0.533 0.000 0.250 1.0 W W5 1 0.000 0.533 0.250 1.0 O O6 1 0.576 0.792 0.750 1.0 O O7 1 0.208 0.783 0.750 1.0 O O8 1 0.217 0.424 0.750 1.0 O O9 1 0.792 0.576 0.750 1.0 O O10 1 0.783 0.208 0.750 1.0 O O11 1 0.424 0.217 0.750 1.0 O O12 1 0.424 0.208 0.250 1.0 O O13 1 0.792 0.217 0.250 1.0 O O14 1 0.783 0.576 0.250 1.0 O O15 1 0.208 0.424 0.250 1.0 O O16 1 0.217 0.792 0.250 1.0 O O17 1 0.576 0.783 0.250 1.0 O O18 1 0.500 0.500 0.000 1.0 O O19 1 0.500 0.000 0.000 1.0 O O20 1 0.000 0.500 0.000 1.0 O O21 1 0.500 0.500 0.500 1.0 O O22 1 0.500 0.000 0.500 1.0 O O23 1 0.000 0.500 0.500 1.0 [/CIF]

Er2ZnHg

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.076 _cell_length_b 5.076 _cell_length_c 5.076 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2ZnHg _chemical_formula_sum 'Er2 Zn1 Hg1' _cell_volume 92.471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.250 0.250 0.250 1.0 Er Er1 1 0.750 0.750 0.750 1.0 Zn Zn2 1 0.000 0.000 0.000 1.0 Hg Hg3 1 0.500 0.500 0.500 1.0 [/CIF]

NaLiTiAl(PO4)3

C2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.559 _cell_length_b 8.559 _cell_length_c 8.776 _cell_angle_alpha 60.490 _cell_angle_beta 60.490 _cell_angle_gamma 59.753 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLiTiAl(PO4)3 _chemical_formula_sum 'Na2 Li2 Ti2 Al2 P6 O24' _cell_volume 457.056 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.988 0.498 0.747 1.0 Na Na1 1 0.502 0.012 0.253 1.0 Li Li2 1 0.845 0.753 0.002 1.0 Li Li3 1 0.247 0.155 0.998 1.0 Ti Ti4 1 0.358 0.859 0.676 1.0 Ti Ti5 1 0.141 0.642 0.324 1.0 Al Al6 1 0.848 0.354 0.192 1.0 Al Al7 1 0.646 0.152 0.808 1.0 P P8 1 0.958 0.042 0.000 1.0 P P9 1 0.466 0.251 0.504 1.0 P P10 1 0.749 0.534 0.496 1.0 P P11 1 0.251 0.461 0.000 1.0 P P12 1 0.539 0.749 1.000 1.0 P P13 1 0.031 0.969 0.500 1.0 O O14 1 0.714 0.365 0.669 1.0 O O15 1 0.864 0.993 0.679 1.0 O O16 1 0.943 0.222 0.017 1.0 O O17 1 0.988 0.866 0.173 1.0 O O18 1 0.922 0.559 0.486 1.0 O O19 1 0.485 0.211 0.686 1.0 O O20 1 0.635 0.286 0.331 1.0 O O21 1 0.778 0.057 0.983 1.0 O O22 1 0.441 0.078 0.514 1.0 O O23 1 0.278 0.424 0.491 1.0 O O24 1 0.789 0.515 0.314 1.0 O O25 1 0.576 0.722 0.509 1.0 O O26 1 0.418 0.271 0.983 1.0 O O27 1 0.222 0.490 0.173 1.0 O O28 1 0.729 0.582 0.017 1.0 O O29 1 0.561 0.927 0.986 1.0 O O30 1 0.218 0.943 0.511 1.0 O O31 1 0.363 0.722 0.172 1.0 O O32 1 0.510 0.778 0.827 1.0 O O33 1 0.073 0.439 0.014 1.0 O O34 1 0.007 0.136 0.321 1.0 O O35 1 0.057 0.782 0.489 1.0 O O36 1 0.134 0.012 0.827 1.0 O O37 1 0.278 0.637 0.828 1.0 [/CIF]

ZnNiSb

F-43m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.162 _cell_length_b 4.162 _cell_length_c 4.162 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNiSb _chemical_formula_sum 'Zn1 Ni1 Sb1' _cell_volume 50.980 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.250 0.250 0.250 1.0 Ni Ni1 1 0.000 0.000 0.000 1.0 Sb Sb2 1 0.750 0.750 0.750 1.0 [/CIF]

In(IO4)3

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.207 _cell_length_b 7.274 _cell_length_c 10.479 _cell_angle_alpha 87.732 _cell_angle_beta 106.148 _cell_angle_gamma 98.352 _symmetry_Int_Tables_number 1 _chemical_formula_structural In(IO4)3 _chemical_formula_sum 'In2 I6 O24' _cell_volume 522.133 _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 In In0 1 0.500 0.000 0.000 1.0 In In1 1 0.500 0.000 0.500 1.0 I I2 1 0.161 0.100 0.676 1.0 I I3 1 0.839 0.900 0.324 1.0 I I4 1 0.010 0.737 0.997 1.0 I I5 1 0.990 0.263 0.003 1.0 I I6 1 0.337 0.576 0.807 1.0 I I7 1 0.663 0.424 0.193 1.0 O O8 1 0.403 0.114 0.798 1.0 O O9 1 0.597 0.886 0.202 1.0 O O10 1 0.216 0.997 0.533 1.0 O O11 1 0.784 0.003 0.467 1.0 O O12 1 0.191 0.342 0.624 1.0 O O13 1 0.809 0.658 0.376 1.0 O O14 1 0.197 0.950 0.016 1.0 O O15 1 0.803 0.050 0.984 1.0 O O16 1 0.967 0.734 0.161 1.0 O O17 1 0.033 0.266 0.839 1.0 O O18 1 0.191 0.572 0.031 1.0 O O19 1 0.809 0.428 0.969 1.0 O O20 1 0.499 0.638 0.662 1.0 O O21 1 0.501 0.362 0.338 1.0 O O22 1 0.527 0.732 0.928 1.0 O O23 1 0.473 0.268 0.072 1.0 O O24 1 0.147 0.722 0.752 1.0 O O25 1 0.853 0.278 0.248 1.0 O O26 1 0.597 0.814 0.670 1.0 O O27 1 0.403 0.186 0.330 1.0 O O28 1 0.651 0.279 0.623 1.0 O O29 1 0.349 0.721 0.377 1.0 O O30 1 0.263 0.594 0.434 1.0 O O31 1 0.737 0.406 0.566 1.0 [/CIF]

Sr2Cu3O5

Cmmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.891 _cell_length_b 9.891 _cell_length_c 3.475 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 157.180 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Cu3O5 _chemical_formula_sum 'Sr2 Cu3 O5' _cell_volume 131.856 _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 0.399 0.601 0.500 1.0 Sr Sr1 1 0.601 0.399 0.500 1.0 Cu Cu2 1 0.801 0.199 0.000 1.0 Cu Cu3 1 0.199 0.801 0.000 1.0 Cu Cu4 1 0.000 0.000 0.000 1.0 O O5 1 0.297 0.703 0.000 1.0 O O6 1 0.703 0.297 0.000 1.0 O O7 1 0.102 0.898 0.000 1.0 O O8 1 0.898 0.102 0.000 1.0 O O9 1 0.500 0.500 0.000 1.0 [/CIF]

Rb2PrAgBr6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.157 _cell_length_b 8.157 _cell_length_c 8.157 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2PrAgBr6 _chemical_formula_sum 'Rb2 Pr1 Ag1 Br6' _cell_volume 383.769 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.750 0.750 0.750 1.0 Rb Rb1 1 0.250 0.250 0.250 1.0 Pr Pr2 1 0.500 0.500 0.500 1.0 Ag Ag3 1 0.000 0.000 0.000 1.0 Br Br4 1 0.751 0.249 0.249 1.0 Br Br5 1 0.249 0.249 0.751 1.0 Br Br6 1 0.249 0.751 0.751 1.0 Br Br7 1 0.249 0.751 0.249 1.0 Br Br8 1 0.751 0.249 0.751 1.0 Br Br9 1 0.751 0.751 0.249 1.0 [/CIF]

Tl8Ge5O14

R-3c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.561 _cell_length_b 14.561 _cell_length_c 14.561 _cell_angle_alpha 38.393 _cell_angle_beta 38.393 _cell_angle_gamma 38.393 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl8Ge5O14 _chemical_formula_sum 'Tl16 Ge10 O28' _cell_volume 1069.631 _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 Tl Tl0 1 0.342 0.877 0.179 1.0 Tl Tl1 1 0.321 0.623 0.158 1.0 Tl Tl2 1 0.658 0.123 0.821 1.0 Tl Tl3 1 0.679 0.377 0.842 1.0 Tl Tl4 1 0.158 0.321 0.623 1.0 Tl Tl5 1 0.877 0.179 0.342 1.0 Tl Tl6 1 0.842 0.679 0.377 1.0 Tl Tl7 1 0.123 0.821 0.658 1.0 Tl Tl8 1 0.447 0.447 0.447 1.0 Tl Tl9 1 0.053 0.053 0.053 1.0 Tl Tl10 1 0.553 0.553 0.553 1.0 Tl Tl11 1 0.947 0.947 0.947 1.0 Tl Tl12 1 0.623 0.158 0.321 1.0 Tl Tl13 1 0.179 0.342 0.877 1.0 Tl Tl14 1 0.377 0.842 0.679 1.0 Tl Tl15 1 0.821 0.658 0.123 1.0 Ge Ge16 1 0.022 0.750 0.478 1.0 Ge Ge17 1 0.978 0.250 0.522 1.0 Ge Ge18 1 0.703 0.703 0.703 1.0 Ge Ge19 1 0.797 0.797 0.797 1.0 Ge Ge20 1 0.297 0.297 0.297 1.0 Ge Ge21 1 0.203 0.203 0.203 1.0 Ge Ge22 1 0.478 0.022 0.750 1.0 Ge Ge23 1 0.750 0.478 0.022 1.0 Ge Ge24 1 0.522 0.978 0.250 1.0 Ge Ge25 1 0.250 0.522 0.978 1.0 O O26 1 0.519 0.844 0.789 1.0 O O27 1 0.711 0.656 0.981 1.0 O O28 1 0.481 0.156 0.211 1.0 O O29 1 0.289 0.344 0.019 1.0 O O30 1 0.191 0.574 0.445 1.0 O O31 1 0.055 0.926 0.309 1.0 O O32 1 0.809 0.426 0.555 1.0 O O33 1 0.945 0.074 0.691 1.0 O O34 1 0.445 0.191 0.574 1.0 O O35 1 0.926 0.309 0.055 1.0 O O36 1 0.555 0.809 0.426 1.0 O O37 1 0.074 0.691 0.945 1.0 O O38 1 0.574 0.445 0.191 1.0 O O39 1 0.309 0.055 0.926 1.0 O O40 1 0.426 0.555 0.809 1.0 O O41 1 0.691 0.945 0.074 1.0 O O42 1 0.844 0.789 0.519 1.0 O O43 1 0.981 0.711 0.656 1.0 O O44 1 0.156 0.211 0.481 1.0 O O45 1 0.019 0.289 0.344 1.0 O O46 1 0.340 0.340 0.340 1.0 O O47 1 0.160 0.160 0.160 1.0 O O48 1 0.660 0.660 0.660 1.0 O O49 1 0.840 0.840 0.840 1.0 O O50 1 0.656 0.981 0.711 1.0 O O51 1 0.789 0.519 0.844 1.0 O O52 1 0.211 0.481 0.156 1.0 O O53 1 0.344 0.019 0.289 1.0 [/CIF]

Li3Fe

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.574 _cell_length_b 5.574 _cell_length_c 4.560 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Fe _chemical_formula_sum 'Li6 Fe2' _cell_volume 122.710 _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 0.173 0.346 0.250 1.0 Li Li1 1 0.654 0.827 0.250 1.0 Li Li2 1 0.173 0.827 0.250 1.0 Li Li3 1 0.827 0.654 0.750 1.0 Li Li4 1 0.346 0.173 0.750 1.0 Li Li5 1 0.827 0.173 0.750 1.0 Fe Fe6 1 0.333 0.667 0.750 1.0 Fe Fe7 1 0.667 0.333 0.250 1.0 [/CIF]

NaTl2Sn

Immm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.781 _cell_length_b 12.774 _cell_length_c 12.774 _cell_angle_alpha 61.941 _cell_angle_beta 62.539 _cell_angle_gamma 62.539 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTl2Sn _chemical_formula_sum 'Na1 Tl2 Sn1' _cell_volume 1430.179 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.000 0.000 0.000 1.0 Tl Tl1 1 0.736 0.000 0.000 1.0 Tl Tl2 1 0.264 0.000 0.000 1.0 Sn Sn3 1 0.500 0.000 0.000 1.0 [/CIF]

LiMnPO4

I-4

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.935 _cell_length_b 5.140 _cell_length_c 4.935 _cell_angle_alpha 118.687 _cell_angle_beta 90.000 _cell_angle_gamma 118.687 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnPO4 _chemical_formula_sum 'Li1 Mn1 P1 O4' _cell_volume 91.929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.000 0.500 1.0 Mn Mn1 1 0.000 0.000 0.000 1.0 O O2 1 0.546 0.735 0.056 1.0 O O3 1 0.322 0.265 0.454 1.0 O O4 1 0.189 0.735 0.678 1.0 O O5 1 0.944 0.265 0.811 1.0 P P6 1 0.250 0.500 0.750 1.0 [/CIF]

La2Nb2N2O5

C2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.620 _cell_length_b 7.620 _cell_length_c 7.615 _cell_angle_alpha 60.087 _cell_angle_beta 60.087 _cell_angle_gamma 90.101 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Nb2N2O5 _chemical_formula_sum 'La4 Nb4 N4 O10' _cell_volume 313.173 _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 0.120 0.255 1.0 La La1 1 0.373 0.629 0.747 1.0 La La2 1 0.371 0.627 0.253 1.0 La La3 1 0.880 0.626 0.745 1.0 Nb Nb4 1 0.869 0.109 0.764 1.0 Nb Nb5 1 0.863 0.624 0.256 1.0 Nb Nb6 1 0.376 0.137 0.744 1.0 Nb Nb7 1 0.891 0.131 0.236 1.0 N N8 1 0.810 0.810 0.995 1.0 N N9 1 0.557 0.443 0.500 1.0 N N10 1 0.249 0.751 0.500 1.0 N N11 1 0.190 0.190 0.005 1.0 O O12 1 0.196 0.198 0.602 1.0 O O13 1 0.801 0.199 0.000 1.0 O O14 1 0.203 0.797 0.000 1.0 O O15 1 0.802 0.804 0.398 1.0 O O16 1 0.502 0.498 0.000 1.0 O O17 1 0.950 0.451 0.500 1.0 O O18 1 0.555 0.054 0.893 1.0 O O19 1 0.944 0.056 0.500 1.0 O O20 1 0.946 0.445 0.107 1.0 O O21 1 0.549 0.050 0.500 1.0 [/CIF]

AgBiSe2

P4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.160 _cell_length_b 4.160 _cell_length_c 5.893 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBiSe2 _chemical_formula_sum 'Ag1 Bi1 Se2' _cell_volume 102.012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.000 0.000 0.000 1.0 Bi Bi1 1 0.500 0.500 0.500 1.0 Se Se2 1 0.000 0.000 0.500 1.0 Se Se3 1 0.500 0.500 0.000 1.0 [/CIF]

Na3ZrGaSi(PO6)2

Cc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.954 _cell_length_b 9.016 _cell_length_c 8.988 _cell_angle_alpha 119.396 _cell_angle_beta 90.000 _cell_angle_gamma 119.773 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3ZrGaSi(PO6)2 _chemical_formula_sum 'Na6 Zr2 Ga2 Si2 P4 O24' _cell_volume 519.439 _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 Ga Ga0 1 0.156 0.791 0.441 1.0 Ga Ga1 1 0.635 0.791 0.941 1.0 Na Na2 1 0.027 0.500 0.009 1.0 Na Na3 1 0.472 0.500 0.509 1.0 Na Na4 1 0.389 0.993 0.242 1.0 Na Na5 1 0.604 0.993 0.742 1.0 Na Na6 1 0.880 0.625 0.719 1.0 Na Na7 1 0.745 0.625 0.219 1.0 O O8 1 0.272 0.711 0.264 1.0 O O9 1 0.593 0.311 0.240 1.0 O O10 1 0.718 0.311 0.740 1.0 O O11 1 0.439 0.711 0.764 1.0 O O12 1 0.996 0.108 0.406 1.0 O O13 1 0.879 0.858 0.065 1.0 O O14 1 0.980 0.858 0.565 1.0 O O15 1 0.112 0.108 0.906 1.0 O O16 1 0.918 0.491 0.253 1.0 O O17 1 0.441 0.521 0.246 1.0 O O18 1 0.080 0.521 0.746 1.0 O O19 1 0.573 0.491 0.753 1.0 O O20 1 0.801 0.305 0.413 1.0 O O21 1 0.512 0.731 0.091 1.0 O O22 1 0.219 0.731 0.591 1.0 O O23 1 0.503 0.305 0.913 1.0 O O24 1 0.721 0.099 0.069 1.0 O O25 1 0.625 0.928 0.445 1.0 O O26 1 0.303 0.928 0.945 1.0 O O27 1 0.378 0.099 0.569 1.0 O O28 1 0.056 0.831 0.253 1.0 O O29 1 0.222 0.148 0.246 1.0 O O30 1 0.926 0.148 0.746 1.0 O O31 1 0.775 0.831 0.753 1.0 P P32 1 0.036 0.984 0.239 1.0 P P33 1 0.948 0.984 0.739 1.0 P P34 1 0.763 0.299 0.240 1.0 P P35 1 0.536 0.299 0.740 1.0 Si Si36 1 0.457 0.717 0.258 1.0 Si Si37 1 0.260 0.717 0.758 1.0 Zr Zr38 1 0.348 0.211 0.063 1.0 Zr Zr39 1 0.863 0.211 0.563 1.0 [/CIF]

HfMg14CoO16

Pmmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.647 _cell_length_b 8.642 _cell_length_c 4.289 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMg14CoO16 _chemical_formula_sum 'Hf1 Mg14 Co1 O16' _cell_volume 320.446 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.000 0.500 0.000 1.0 Mg Mg1 1 0.500 0.000 0.000 1.0 Mg Mg2 1 0.500 0.500 0.000 1.0 Mg Mg3 1 0.000 0.233 0.500 1.0 Mg Mg4 1 0.000 0.767 0.500 1.0 Mg Mg5 1 0.500 0.247 0.500 1.0 Mg Mg6 1 0.500 0.753 0.500 1.0 Mg Mg7 1 0.247 0.000 0.500 1.0 Mg Mg8 1 0.258 0.500 0.500 1.0 Mg Mg9 1 0.753 0.000 0.500 1.0 Mg Mg10 1 0.742 0.500 0.500 1.0 Mg Mg11 1 0.254 0.240 0.000 1.0 Mg Mg12 1 0.254 0.760 0.000 1.0 Mg Mg13 1 0.746 0.240 0.000 1.0 Mg Mg14 1 0.746 0.760 0.000 1.0 Co Co15 1 0.000 0.000 0.000 1.0 O O16 1 0.264 0.000 0.000 1.0 O O17 1 0.254 0.500 0.000 1.0 O O18 1 0.736 0.000 0.000 1.0 O O19 1 0.746 0.500 0.000 1.0 O O20 1 0.248 0.251 0.500 1.0 O O21 1 0.248 0.749 0.500 1.0 O O22 1 0.752 0.251 0.500 1.0 O O23 1 0.752 0.749 0.500 1.0 O O24 1 0.000 0.000 0.500 1.0 O O25 1 0.000 0.500 0.500 1.0 O O26 1 0.500 0.000 0.500 1.0 O O27 1 0.500 0.500 0.500 1.0 O O28 1 0.000 0.262 0.000 1.0 O O29 1 0.000 0.738 0.000 1.0 O O30 1 0.500 0.253 0.000 1.0 O O31 1 0.500 0.747 0.000 1.0 [/CIF]

CaMn2O4

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.054 _cell_length_b 6.473 _cell_length_c 15.566 _cell_angle_alpha 93.849 _cell_angle_beta 90.191 _cell_angle_gamma 117.812 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMn2O4 _chemical_formula_sum 'Ca6 Mn12 O24' _cell_volume 537.894 _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 Ca Ca0 1 0.339 0.171 0.950 1.0 Ca Ca1 1 0.001 0.487 0.616 1.0 Ca Ca2 1 0.665 0.830 0.665 1.0 Ca Ca3 1 0.665 0.822 0.275 1.0 Ca Ca4 1 0.010 0.518 0.006 1.0 Ca Ca5 1 0.992 0.492 0.380 1.0 Mn Mn6 1 0.332 0.664 0.834 1.0 Mn Mn7 1 0.835 0.668 0.834 1.0 Mn Mn8 1 0.992 0.982 0.498 1.0 Mn Mn9 1 0.837 0.179 0.832 1.0 Mn Mn10 1 0.492 0.988 0.496 1.0 Mn Mn11 1 0.328 0.159 0.335 1.0 Mn Mn12 1 0.324 0.164 0.719 1.0 Mn Mn13 1 0.668 0.338 0.169 1.0 Mn Mn14 1 0.499 0.498 0.490 1.0 Mn Mn15 1 0.170 0.338 0.169 1.0 Mn Mn16 1 0.178 0.853 0.173 1.0 Mn Mn17 1 0.675 0.846 0.048 1.0 O O18 1 0.709 0.379 0.893 1.0 O O19 1 0.014 0.535 0.760 1.0 O O20 1 0.141 0.343 0.900 1.0 O O21 1 0.146 0.792 0.904 1.0 O O22 1 0.361 0.675 0.552 1.0 O O23 1 0.515 0.532 0.759 1.0 O O24 1 0.699 0.833 0.420 1.0 O O25 1 0.525 0.009 0.764 1.0 O O26 1 0.653 0.799 0.910 1.0 O O27 1 0.826 0.683 0.553 1.0 O O28 1 0.805 0.112 0.563 1.0 O O29 1 0.971 0.972 0.773 1.0 O O30 1 0.056 0.029 0.250 1.0 O O31 1 0.187 0.874 0.427 1.0 O O32 1 0.173 0.280 0.428 1.0 O O33 1 0.352 0.204 0.099 1.0 O O34 1 0.278 0.126 0.582 1.0 O O35 1 0.473 0.027 0.253 1.0 O O36 1 0.472 0.442 0.249 1.0 O O37 1 0.606 0.286 0.428 1.0 O O38 1 0.849 0.202 0.095 1.0 O O39 1 0.859 0.694 0.107 1.0 O O40 1 0.990 0.479 0.237 1.0 O O41 1 0.337 0.695 0.106 1.0 [/CIF]

YGaCu2

Immm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.786 _cell_length_b 10.786 _cell_length_c 10.786 _cell_angle_alpha 122.412 _cell_angle_beta 119.122 _cell_angle_gamma 88.701 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGaCu2 _chemical_formula_sum 'Y1 Ga1 Cu2' _cell_volume 875.810 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.000 0.500 0.500 1.0 Ga Ga1 1 0.000 0.000 0.000 1.0 Cu Cu2 1 0.000 0.232 0.232 1.0 Cu Cu3 1 0.000 0.768 0.768 1.0 [/CIF]