# 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 0.749942 0.500000 1 W W2 1 0.085665 0.878319 0.500001 1 W W3 1 0.000000 0.497626 0.500000 1 W W4 1 0.085509 0.621503 0.500000 1 W W5 1 0.171077 0.750052 0.500001 1 W W6 1 0.252140 0.876139 0.500001 1 W W7 1 0.000000 0.249424 0.500001 1 W W8 1 0.082501 0.374595 0.500000 1 W W9 1 0.166767 0.498668 0.500000 1 W W10 1 0.249495 0.625191 0.500001 1 W W11 1 0.334418 0.750557 0.500001 1 W W12 1 0.416444 0.875694 0.500001 1 W W13 1 0.000000 -0.000518 0.500000 1 W W14 1 0.084540 0.125121 0.500001 1 W W15 1 0.167084 0.248765 0.500001 1 W W16 1 0.251307 0.374893 0.500000 1 W W17 1 0.333120 0.499162 0.500000 1 W W18 1 0.417306 0.625542 0.500001 1 W W19 1 0.500000 0.749509 0.500001 1 W W20 1 0.583556 0.875694 0.499999 1 W W21 1 0.167901 0.000694 0.500001 1 W W22 1 0.249446 0.125928 0.500000 1 W W23 1 0.333596 0.250090 0.500000 1 W W24 1 0.415389 0.375484 0.500000 1 W W25 1 0.500000 0.500144 0.500000 1 W W26 1 0.582694 0.625542 0.500000 1 W W27 1 0.665582 0.750557 0.500000 1 W W28 1 0.747860 0.876139 0.499999 1 W W29 1 0.333879 -0.000350 0.500001 1 W W30 1 0.417966 0.126141 0.499999 1 W W31 1 0.500000 0.249106 0.499999 1 W W32 1 0.584611 0.375484 0.500000 1 W W33 1 0.666880 0.499162 0.500000 1 W W34 1 0.750505 0.625191 0.500000 1 W W35 1 0.828923 0.750052 0.499999 1 W W36 1 0.914335 0.878319 0.500000 1 W W37 1 0.500000 0.000511 0.499999 1 W W38 1 0.582034 0.126141 0.500000 1 W W39 1 0.666404 0.250090 0.500000 1 W W40 1 0.748693 0.374893 0.500000 1 W W41 1 0.833233 0.498668 0.500000 1 W W42 1 0.914491 0.621503 0.500000 1 W W43 1 0.666121 -0.000350 0.499999 1 W W44 1 0.750554 0.125928 0.500000 1 W W45 1 0.832916 0.248765 0.500000 1 W W46 1 0.917499 0.374595 0.500000 1 W W47 1 0.832099 0.000694 0.499999 1 W W48 1 0.915460 0.125121 0.500000 1 S S49 1 0.091981 0.796014 0.384044 1 S S50 1 0.168857 0.918105 0.388818 1 S S51 1 0.083639 0.539201 0.388858 1 S S52 1 0.166516 0.666677 0.389644 1 S S53 1 0.252339 0.792644 0.388799 1 S S54 1 0.334329 0.917244 0.388372 1 S S55 1 0.083595 0.291019 0.389717 1 S S56 1 0.166929 0.415416 0.389654 1 S S57 1 0.250006 0.541494 0.389663 1 S S58 1 0.333419 0.666680 0.389638 1 S S59 1 0.417402 0.792082 0.389395 1 S S60 1 0.500000 0.917146 0.389460 1 S S61 1 0.083471 0.041656 0.389650 1 S S62 1 0.166771 0.166558 0.388359 1 S S63 1 0.250145 0.291419 0.389458 1 S S64 1 0.333276 0.416757 0.388388 1 S S65 1 0.416486 0.541776 0.389772 1 S S66 1 0.500000 0.666703 0.388728 1 S S67 1 0.582599 0.792082 0.389396 1 S S68 1 0.665671 0.917244 0.388373 1 S S69 1 0.250993 0.042448 0.389584 1 S S70 1 0.333632 0.166840 0.389486 1 S S71 1 0.416965 0.291888 0.389613 1 S S72 1 0.500000 0.416500 0.389969 1 S S73 1 0.583514 0.541776 0.389772 1 S S74 1 0.666581 0.666680 0.389639 1 S S75 1 0.747661 0.792644 0.388800 1 S S76 1 0.831143 0.918105 0.388819 1 S S77 1 0.416769 0.042360 0.389689 1 S S78 1 0.500000 0.167102 0.388011 1 S S79 1 0.583035 0.291888 0.389613 1 S S80 1 0.666724 0.416757 0.388389 1 S S81 1 0.749994 0.541494 0.389664 1 S S82 1 0.833483 0.666677 0.389644 1 S S83 1 0.908019 0.796014 0.384044 1 S S84 1 -0.000000 0.916533 0.389651 1 S S85 1 0.583231 0.042360 0.389690 1 S S86 1 0.666368 0.166840 0.389487 1 S S87 1 0.749855 0.291419 0.389459 1 S S88 1 0.833071 0.415416 0.389654 1 S S89 1 0.916361 0.539201 0.388859 1 S S90 1 -0.000000 0.657902 0.384146 1 S S91 1 0.749007 0.042448 0.389585 1 S S92 1 0.833229 0.166558 0.388360 1 S S93 1 0.916405 0.291019 0.389717 1 S S94 1 -0.000000 0.415467 0.388277 1 S S95 1 0.916529 0.041656 0.389651 1 S S96 1 -0.000000 0.166042 0.389815 1 S S97 1 0.091981 0.796014 0.615955 1 S S98 1 0.168857 0.918105 0.611181 1 S S99 1 0.083639 0.539201 0.611141 1 S S100 1 0.166517 0.666677 0.610355 1 S S101 1 0.252339 0.792644 0.611199 1 S S102 1 0.334329 0.917244 0.611627 1 S S103 1 0.083595 0.291019 0.610282 1 S S104 1 0.166929 0.415416 0.610346 1 S S105 1 0.250006 0.541494 0.610336 1 S S106 1 0.333419 0.666680 0.610361 1 S S107 1 0.417402 0.792082 0.610604 1 S S108 1 0.500000 0.917145 0.610540 1 S S109 1 0.083471 0.041656 0.610349 1 S S110 1 0.166771 0.166558 0.611640 1 S S111 1 0.250145 0.291419 0.610541 1 S S112 1 0.333276 0.416757 0.611612 1 S S113 1 0.416486 0.541776 0.610228 1 S S114 1 0.500000 0.666703 0.611271 1 S S115 1 0.582598 0.792082 0.610604 1 S S116 1 0.665671 0.917244 0.611628 1 S S117 1 0.250993 0.042448 0.610415 1 S S118 1 0.333632 0.166840 0.610514 1 S S119 1 0.416965 0.291888 0.610387 1 S S120 1 0.500000 0.416500 0.610031 1 S S121 1 0.583514 0.541776 0.610228 1 S S122 1 0.666581 0.666680 0.610361 1 S S123 1 0.747661 0.792644 0.611200 1 S S124 1 0.831143 0.918105 0.611182 1 S S125 1 0.416769 0.042360 0.610311 1 S S126 1 0.500000 0.167102 0.611990 1 S S127 1 0.583035 0.291888 0.610387 1 S S128 1 0.666724 0.416757 0.611612 1 S S129 1 0.749994 0.541494 0.610336 1 S S130 1 0.833484 0.666677 0.610356 1 S S131 1 0.908019 0.796014 0.615956 1 S S132 1 0.000000 0.916533 0.610349 1 S S133 1 0.583231 0.042360 0.610311 1 S S134 1 0.666368 0.166840 0.610515 1 S S135 1 0.749856 0.291419 0.610542 1 S S136 1 0.833071 0.415416 0.610346 1 S S137 1 0.916361 0.539201 0.611141 1 S S138 1 0.000000 0.657902 0.615854 1 S S139 1 0.749007 0.042448 0.610416 1 S S140 1 0.833229 0.166558 0.611641 1 S S141 1 0.916405 0.291019 0.610282 1 S S142 1 0.000000 0.415467 0.611723 1 S S143 1 0.916529 0.041656 0.610350 1 S S144 1 0.000000 0.166042 0.610184 1