# generated using pymatgen data_TeW47S96 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.14455100 _cell_length_b 22.10622300 _cell_length_c 14.20054100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeW47S96 _chemical_formula_sum 'Te1 W47 S96' _cell_volume 6009.86369232 _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 Te Te1 1 0.000000 0.749766 0.500000 1 W W2 1 0.086894 0.878373 0.500000 1 W W3 1 0.000000 0.497477 0.500000 1 W W4 1 0.084847 0.620531 0.500000 1 W W5 1 0.171638 0.751046 0.500000 1 W W6 1 0.252153 0.876315 0.500000 1 W W7 1 -0.000000 0.249346 0.499999 1 W W8 1 0.083599 0.373648 0.499999 1 W W9 1 0.167226 0.498060 0.500000 1 W W10 1 0.250303 0.624741 0.500000 1 W W11 1 0.335028 0.750536 0.500000 1 W W12 1 0.417430 0.875710 0.500000 1 W W13 1 0.000000 0.000350 0.500000 1 W W14 1 0.083557 0.125039 0.500000 1 W W15 1 0.166979 0.249561 0.499999 1 W W16 1 0.250420 0.374239 0.499999 1 W W17 1 0.333563 0.499661 0.500000 1 W W18 1 0.416853 0.624926 0.500000 1 W W19 1 0.500000 0.750292 0.500000 1 W W20 1 0.582570 0.875710 0.500000 1 W W21 1 0.168198 0.001340 0.500000 1 W W22 1 0.250656 0.125543 0.500000 1 W W23 1 0.333703 0.250063 0.499999 1 W W24 1 0.416804 0.374955 0.500000 1 W W25 1 0.500000 0.499916 0.500000 1 W W26 1 0.583147 0.624926 0.500000 1 W W27 1 0.664972 0.750536 0.500000 1 W W28 1 0.747847 0.876315 0.500000 1 W W29 1 0.334246 0.000987 0.500000 1 W W30 1 0.416976 0.125588 0.500000 1 W W31 1 0.500000 0.250292 0.500000 1 W W32 1 0.583196 0.374955 0.500000 1 W W33 1 0.666437 0.499661 0.500000 1 W W34 1 0.749697 0.624741 0.500000 1 W W35 1 0.828362 0.751046 0.500000 1 W W36 1 0.913106 0.878373 0.500000 1 W W37 1 0.500000 0.000768 0.500000 1 W W38 1 0.583024 0.125588 0.500000 1 W W39 1 0.666297 0.250062 0.500000 1 W W40 1 0.749580 0.374239 0.500000 1 W W41 1 0.832774 0.498060 0.500000 1 W W42 1 0.915153 0.620531 0.500000 1 W W43 1 0.665754 0.000987 0.500000 1 W W44 1 0.749344 0.125543 0.500000 1 W W45 1 0.833021 0.249561 0.499999 1 W W46 1 0.916401 0.373647 0.499999 1 W W47 1 0.831802 0.001340 0.500000 1 W W48 1 0.916443 0.125039 0.500000 1 S S49 1 0.092434 0.796323 0.385981 1 S S50 1 0.169512 0.918903 0.388672 1 S S51 1 0.084014 0.538235 0.388750 1 S S52 1 0.166704 0.666572 0.390379 1 S S53 1 0.253355 0.792898 0.388672 1 S S54 1 0.334760 0.917785 0.388960 1 S S55 1 0.083481 0.290716 0.389121 1 S S56 1 0.167076 0.415190 0.389068 1 S S57 1 0.250237 0.541177 0.389422 1 S S58 1 0.333685 0.666663 0.389408 1 S S59 1 0.417543 0.792247 0.388990 1 S S60 1 0.500000 0.917526 0.388961 1 S S61 1 0.083620 0.041917 0.389337 1 S S62 1 0.166954 0.166541 0.389146 1 S S63 1 0.250316 0.291209 0.389110 1 S S64 1 0.333514 0.416401 0.389215 1 S S65 1 0.416733 0.541563 0.389280 1 S S66 1 0.500000 0.666709 0.389285 1 S S67 1 0.582457 0.792247 0.388990 1 S S68 1 0.665240 0.917785 0.388960 1 S S69 1 0.251097 0.042674 0.388966 1 S S70 1 0.333785 0.167064 0.389042 1 S S71 1 0.416814 0.291825 0.389106 1 S S72 1 0.500000 0.416672 0.389192 1 S S73 1 0.583267 0.541563 0.389280 1 S S74 1 0.666315 0.666663 0.389407 1 S S75 1 0.746645 0.792898 0.388672 1 S S76 1 0.830488 0.918903 0.388671 1 S S77 1 0.417118 0.042497 0.388985 1 S S78 1 0.500000 0.167204 0.389039 1 S S79 1 0.583186 0.291825 0.389106 1 S S80 1 0.666485 0.416401 0.389215 1 S S81 1 0.749763 0.541177 0.389422 1 S S82 1 0.833296 0.666572 0.390379 1 S S83 1 0.907566 0.796323 0.385981 1 S S84 1 0.000000 0.916779 0.390346 1 S S85 1 0.582882 0.042497 0.388985 1 S S86 1 0.666215 0.167064 0.389042 1 S S87 1 0.749684 0.291209 0.389110 1 S S88 1 0.832924 0.415190 0.389068 1 S S89 1 0.915987 0.538235 0.388750 1 S S90 1 0.000000 0.657356 0.385966 1 S S91 1 0.748904 0.042674 0.388966 1 S S92 1 0.833046 0.166541 0.389146 1 S S93 1 0.916518 0.290716 0.389121 1 S S94 1 0.000000 0.414711 0.389050 1 S S95 1 0.916380 0.041917 0.389336 1 S S96 1 0.000000 0.166297 0.389199 1 S S97 1 0.092435 0.796323 0.614019 1 S S98 1 0.169512 0.918902 0.611329 1 S S99 1 0.084014 0.538235 0.611251 1 S S100 1 0.166704 0.666573 0.609621 1 S S101 1 0.253355 0.792898 0.611328 1 S S102 1 0.334760 0.917785 0.611040 1 S S103 1 0.083482 0.290716 0.610879 1 S S104 1 0.167076 0.415190 0.610932 1 S S105 1 0.250237 0.541177 0.610579 1 S S106 1 0.333685 0.666663 0.610593 1 S S107 1 0.417543 0.792247 0.611010 1 S S108 1 0.500000 0.917526 0.611039 1 S S109 1 0.083620 0.041917 0.610664 1 S S110 1 0.166954 0.166541 0.610855 1 S S111 1 0.250316 0.291209 0.610890 1 S S112 1 0.333514 0.416401 0.610785 1 S S113 1 0.416733 0.541563 0.610720 1 S S114 1 0.500000 0.666709 0.610715 1 S S115 1 0.582457 0.792247 0.611010 1 S S116 1 0.665240 0.917785 0.611040 1 S S117 1 0.251097 0.042674 0.611035 1 S S118 1 0.333785 0.167064 0.610959 1 S S119 1 0.416814 0.291825 0.610895 1 S S120 1 0.500000 0.416671 0.610806 1 S S121 1 0.583267 0.541563 0.610720 1 S S122 1 0.666315 0.666663 0.610593 1 S S123 1 0.746645 0.792898 0.611327 1 S S124 1 0.830488 0.918902 0.611329 1 S S125 1 0.417118 0.042497 0.611016 1 S S126 1 0.500000 0.167204 0.610961 1 S S127 1 0.583186 0.291825 0.610895 1 S S128 1 0.666485 0.416401 0.610785 1 S S129 1 0.749763 0.541177 0.610579 1 S S130 1 0.833296 0.666573 0.609621 1 S S131 1 0.907565 0.796323 0.614019 1 S S132 1 0.000000 0.916779 0.609654 1 S S133 1 0.582882 0.042497 0.611016 1 S S134 1 0.666215 0.167064 0.610959 1 S S135 1 0.749684 0.291209 0.610890 1 S S136 1 0.832924 0.415190 0.610932 1 S S137 1 0.915987 0.538235 0.611251 1 S S138 1 0.000000 0.657356 0.614035 1 S S139 1 0.748904 0.042674 0.611035 1 S S140 1 0.833046 0.166541 0.610854 1 S S141 1 0.916518 0.290717 0.610879 1 S S142 1 -0.000000 0.414711 0.610950 1 S S143 1 0.916380 0.041917 0.610664 1 S S144 1 -0.000000 0.166297 0.610801 1