# generated using pymatgen data_TiW47S96 _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 TiW47S96 _chemical_formula_sum 'Ti1 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 Ti Ti1 1 -0.000000 0.750000 0.500000 1 W W2 1 0.083955 0.875174 0.500000 1 W W3 1 -0.000000 0.499845 0.500000 1 W W4 1 0.083218 0.624457 0.500000 1 W W5 1 0.167191 0.750363 0.500000 1 W W6 1 0.250209 0.875064 0.500000 1 W W7 1 0.000000 0.249891 0.500000 1 W W8 1 0.083314 0.374952 0.500000 1 W W9 1 0.166311 0.499874 0.500000 1 W W10 1 0.249625 0.625234 0.500000 1 W W11 1 0.333385 0.750336 0.500000 1 W W12 1 0.416745 0.875011 0.500000 1 W W13 1 0.000000 -0.000425 0.500000 1 W W14 1 0.083316 0.124743 0.500000 1 W W15 1 0.166605 0.249933 0.500000 1 W W16 1 0.249806 0.375068 0.500000 1 W W17 1 0.333120 0.500208 0.500000 1 W W18 1 0.416516 0.625222 0.500000 1 W W19 1 0.500000 0.750184 0.500000 1 W W20 1 0.583255 0.875011 0.500000 1 W W21 1 0.166999 -0.000207 0.500000 1 W W22 1 0.250016 0.124826 0.500000 1 W W23 1 0.333269 0.250002 0.500000 1 W W24 1 0.416599 0.375108 0.500000 1 W W25 1 0.500000 0.500217 0.500000 1 W W26 1 0.583484 0.625222 0.500000 1 W W27 1 0.666615 0.750336 0.500000 1 W W28 1 0.749791 0.875064 0.500000 1 W W29 1 0.333380 -0.000059 0.500000 1 W W30 1 0.416652 0.124900 0.500000 1 W W31 1 0.500000 0.250030 0.500000 1 W W32 1 0.583401 0.375108 0.500000 1 W W33 1 0.666880 0.500208 0.500000 1 W W34 1 0.750375 0.625234 0.500000 1 W W35 1 0.832809 0.750363 0.500000 1 W W36 1 0.916045 0.875174 0.500000 1 W W37 1 0.500000 -0.000109 0.500000 1 W W38 1 0.583348 0.124900 0.500000 1 W W39 1 0.666731 0.250002 0.500000 1 W W40 1 0.750194 0.375068 0.500000 1 W W41 1 0.833689 0.499874 0.500000 1 W W42 1 0.916782 0.624458 0.500000 1 W W43 1 0.666620 -0.000059 0.500000 1 W W44 1 0.749984 0.124826 0.500000 1 W W45 1 0.833395 0.249933 0.500000 1 W W46 1 0.916686 0.374952 0.500000 1 W W47 1 0.833001 -0.000207 0.500000 1 W W48 1 0.916684 0.124743 0.500000 1 S S49 1 0.083634 0.791797 0.389630 1 S S50 1 0.166988 0.916675 0.389224 1 S S51 1 0.083210 0.541440 0.389208 1 S S52 1 0.166206 0.666904 0.389759 1 S S53 1 0.250224 0.791865 0.389204 1 S S54 1 0.333441 0.916658 0.389489 1 S S55 1 0.083283 0.291613 0.389605 1 S S56 1 0.166549 0.416657 0.389484 1 S S57 1 0.249672 0.541852 0.389642 1 S S58 1 0.333069 0.666854 0.389614 1 S S59 1 0.416712 0.791746 0.389432 1 S S60 1 0.500000 0.916644 0.389489 1 S S61 1 0.083346 0.041334 0.389640 1 S S62 1 0.166624 0.166520 0.389662 1 S S63 1 0.249920 0.291689 0.389664 1 S S64 1 0.333188 0.416808 0.389687 1 S S65 1 0.416551 0.541846 0.389655 1 S S66 1 0.500000 0.666800 0.389618 1 S S67 1 0.583288 0.791746 0.389432 1 S S68 1 0.666559 0.916658 0.389489 1 S S69 1 0.250081 0.041572 0.389478 1 S S70 1 0.333293 0.166611 0.389680 1 S S71 1 0.416632 0.291710 0.389702 1 S S72 1 0.500000 0.416816 0.389712 1 S S73 1 0.583449 0.541846 0.389655 1 S S74 1 0.666931 0.666854 0.389614 1 S S75 1 0.749776 0.791865 0.389204 1 S S76 1 0.833012 0.916675 0.389224 1 S S77 1 0.416694 0.041575 0.389592 1 S S78 1 0.500000 0.166632 0.389693 1 S S79 1 0.583368 0.291710 0.389702 1 S S80 1 0.666812 0.416808 0.389687 1 S S81 1 0.750328 0.541852 0.389642 1 S S82 1 0.833794 0.666904 0.389759 1 S S83 1 0.916366 0.791797 0.389630 1 S S84 1 -0.000000 0.916174 0.389769 1 S S85 1 0.583306 0.041575 0.389592 1 S S86 1 0.666707 0.166611 0.389680 1 S S87 1 0.750080 0.291689 0.389664 1 S S88 1 0.833451 0.416657 0.389484 1 S S89 1 0.916790 0.541440 0.389208 1 S S90 1 -0.000000 0.666392 0.389621 1 S S91 1 0.749919 0.041572 0.389478 1 S S92 1 0.833376 0.166520 0.389662 1 S S93 1 0.916717 0.291613 0.389605 1 S S94 1 -0.000000 0.416593 0.389526 1 S S95 1 0.916654 0.041334 0.389640 1 S S96 1 0.000000 0.166488 0.389647 1 S S97 1 0.083634 0.791797 0.610370 1 S S98 1 0.166988 0.916675 0.610776 1 S S99 1 0.083210 0.541440 0.610792 1 S S100 1 0.166206 0.666904 0.610241 1 S S101 1 0.250224 0.791865 0.610796 1 S S102 1 0.333441 0.916658 0.610511 1 S S103 1 0.083283 0.291613 0.610395 1 S S104 1 0.166549 0.416657 0.610516 1 S S105 1 0.249672 0.541852 0.610358 1 S S106 1 0.333069 0.666854 0.610386 1 S S107 1 0.416712 0.791746 0.610568 1 S S108 1 0.500000 0.916644 0.610511 1 S S109 1 0.083346 0.041334 0.610360 1 S S110 1 0.166624 0.166520 0.610338 1 S S111 1 0.249920 0.291689 0.610336 1 S S112 1 0.333188 0.416808 0.610313 1 S S113 1 0.416551 0.541846 0.610345 1 S S114 1 0.500000 0.666800 0.610382 1 S S115 1 0.583288 0.791746 0.610568 1 S S116 1 0.666559 0.916658 0.610511 1 S S117 1 0.250081 0.041572 0.610522 1 S S118 1 0.333293 0.166611 0.610320 1 S S119 1 0.416632 0.291710 0.610298 1 S S120 1 0.500000 0.416816 0.610288 1 S S121 1 0.583449 0.541846 0.610345 1 S S122 1 0.666931 0.666854 0.610386 1 S S123 1 0.749776 0.791865 0.610796 1 S S124 1 0.833012 0.916675 0.610776 1 S S125 1 0.416694 0.041575 0.610408 1 S S126 1 0.500000 0.166632 0.610307 1 S S127 1 0.583368 0.291710 0.610298 1 S S128 1 0.666812 0.416808 0.610313 1 S S129 1 0.750328 0.541852 0.610358 1 S S130 1 0.833794 0.666904 0.610241 1 S S131 1 0.916366 0.791797 0.610370 1 S S132 1 -0.000000 0.916174 0.610231 1 S S133 1 0.583306 0.041575 0.610408 1 S S134 1 0.666707 0.166611 0.610320 1 S S135 1 0.750080 0.291689 0.610336 1 S S136 1 0.833451 0.416657 0.610516 1 S S137 1 0.916790 0.541440 0.610792 1 S S138 1 -0.000000 0.666392 0.610379 1 S S139 1 0.749919 0.041572 0.610522 1 S S140 1 0.833376 0.166520 0.610338 1 S S141 1 0.916717 0.291613 0.610395 1 S S142 1 0.000000 0.416593 0.610474 1 S S143 1 0.916654 0.041334 0.610360 1 S S144 1 -0.000000 0.166488 0.610353 1