# generated using pymatgen data_TaW47S96 _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 TaW47S96 _chemical_formula_sum 'Ta1 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 Ta Ta1 1 -0.000000 0.749999 0.500000 1 W W2 1 0.083835 0.875371 0.500000 1 W W3 1 -0.000000 0.499891 0.500000 1 W W4 1 0.083466 0.624447 0.500000 1 W W5 1 0.167303 0.750183 0.500000 1 W W6 1 0.250136 0.875050 0.500000 1 W W7 1 -0.000000 0.249967 0.500000 1 W W8 1 0.083353 0.374979 0.500000 1 W W9 1 0.166627 0.499836 0.500000 1 W W10 1 0.249972 0.625037 0.500000 1 W W11 1 0.333518 0.750117 0.500000 1 W W12 1 0.416716 0.874981 0.500000 1 W W13 1 -0.000000 -0.000048 0.500000 1 W W14 1 0.083313 0.124906 0.500000 1 W W15 1 0.166652 0.250005 0.500000 1 W W16 1 0.249911 0.375003 0.500000 1 W W17 1 0.333263 0.500094 0.500000 1 W W18 1 0.416605 0.625074 0.500000 1 W W19 1 0.500000 0.750100 0.500000 1 W W20 1 0.583283 0.874981 0.500000 1 W W21 1 0.166866 0.000052 0.500000 1 W W22 1 0.250037 0.124933 0.500000 1 W W23 1 0.333319 0.250005 0.500000 1 W W24 1 0.416662 0.375023 0.500000 1 W W25 1 0.500000 0.500082 0.500000 1 W W26 1 0.583395 0.625074 0.500000 1 W W27 1 0.666482 0.750117 0.500000 1 W W28 1 0.749864 0.875050 0.500000 1 W W29 1 0.333345 0.000002 0.500000 1 W W30 1 0.416635 0.124953 0.500000 1 W W31 1 0.500000 0.250033 0.500000 1 W W32 1 0.583338 0.375023 0.500000 1 W W33 1 0.666737 0.500094 0.500000 1 W W34 1 0.750028 0.625037 0.500000 1 W W35 1 0.832697 0.750183 0.500000 1 W W36 1 0.916165 0.875371 0.500000 1 W W37 1 0.500000 -0.000039 0.500000 1 W W38 1 0.583365 0.124953 0.500000 1 W W39 1 0.666681 0.250005 0.500000 1 W W40 1 0.750089 0.375003 0.500000 1 W W41 1 0.833373 0.499836 0.500000 1 W W42 1 0.916534 0.624447 0.500000 1 W W43 1 0.666655 0.000002 0.500000 1 W W44 1 0.749963 0.124933 0.500000 1 W W45 1 0.833348 0.250005 0.500000 1 W W46 1 0.916647 0.374979 0.500000 1 W W47 1 0.833134 0.000052 0.500000 1 W W48 1 0.916687 0.124906 0.500000 1 S S49 1 0.084810 0.792399 0.388263 1 S S50 1 0.166963 0.916911 0.389358 1 S S51 1 0.083444 0.541330 0.389355 1 S S52 1 0.166624 0.666692 0.389701 1 S S53 1 0.250416 0.791748 0.389355 1 S S54 1 0.333381 0.916665 0.389531 1 S S55 1 0.083307 0.291652 0.389585 1 S S56 1 0.166657 0.416595 0.389491 1 S S57 1 0.249932 0.541710 0.389552 1 S S58 1 0.333289 0.666712 0.389538 1 S S59 1 0.416760 0.791699 0.389464 1 S S60 1 0.500000 0.916662 0.389545 1 S S61 1 0.083341 0.041591 0.389556 1 S S62 1 0.166657 0.166625 0.389625 1 S S63 1 0.249982 0.291674 0.389597 1 S S64 1 0.333286 0.416711 0.389636 1 S S65 1 0.416643 0.541724 0.389592 1 S S66 1 0.500000 0.666714 0.389590 1 S S67 1 0.583240 0.791699 0.389464 1 S S68 1 0.666619 0.916665 0.389531 1 S S69 1 0.250083 0.041691 0.389490 1 S S70 1 0.333316 0.166653 0.389606 1 S S71 1 0.416659 0.291675 0.389612 1 S S72 1 0.500000 0.416728 0.389624 1 S S73 1 0.583357 0.541724 0.389592 1 S S74 1 0.666711 0.666712 0.389538 1 S S75 1 0.749584 0.791748 0.389355 1 S S76 1 0.833037 0.916911 0.389358 1 S S77 1 0.416680 0.041621 0.389580 1 S S78 1 0.500000 0.166653 0.389651 1 S S79 1 0.583341 0.291675 0.389612 1 S S80 1 0.666714 0.416711 0.389636 1 S S81 1 0.750068 0.541710 0.389552 1 S S82 1 0.833376 0.666692 0.389701 1 S S83 1 0.915190 0.792399 0.388263 1 S S84 1 -0.000000 0.916612 0.389704 1 S S85 1 0.583320 0.041621 0.389580 1 S S86 1 0.666684 0.166653 0.389606 1 S S87 1 0.750018 0.291674 0.389597 1 S S88 1 0.833343 0.416595 0.389491 1 S S89 1 0.916556 0.541330 0.389355 1 S S90 1 -0.000000 0.665191 0.388268 1 S S91 1 0.749917 0.041691 0.389490 1 S S92 1 0.833343 0.166625 0.389625 1 S S93 1 0.916693 0.291652 0.389585 1 S S94 1 -0.000000 0.416634 0.389545 1 S S95 1 0.916659 0.041591 0.389556 1 S S96 1 0.000000 0.166625 0.389596 1 S S97 1 0.084810 0.792399 0.611737 1 S S98 1 0.166963 0.916911 0.610642 1 S S99 1 0.083444 0.541330 0.610645 1 S S100 1 0.166624 0.666692 0.610299 1 S S101 1 0.250416 0.791748 0.610645 1 S S102 1 0.333381 0.916665 0.610469 1 S S103 1 0.083307 0.291652 0.610415 1 S S104 1 0.166657 0.416595 0.610509 1 S S105 1 0.249932 0.541710 0.610448 1 S S106 1 0.333289 0.666712 0.610462 1 S S107 1 0.416760 0.791699 0.610536 1 S S108 1 0.500000 0.916662 0.610455 1 S S109 1 0.083341 0.041591 0.610444 1 S S110 1 0.166657 0.166625 0.610375 1 S S111 1 0.249982 0.291674 0.610403 1 S S112 1 0.333286 0.416711 0.610364 1 S S113 1 0.416643 0.541724 0.610408 1 S S114 1 0.500000 0.666714 0.610410 1 S S115 1 0.583240 0.791699 0.610536 1 S S116 1 0.666619 0.916665 0.610469 1 S S117 1 0.250083 0.041691 0.610510 1 S S118 1 0.333316 0.166653 0.610394 1 S S119 1 0.416659 0.291675 0.610388 1 S S120 1 0.500000 0.416728 0.610376 1 S S121 1 0.583357 0.541724 0.610408 1 S S122 1 0.666711 0.666712 0.610462 1 S S123 1 0.749584 0.791748 0.610645 1 S S124 1 0.833037 0.916911 0.610642 1 S S125 1 0.416680 0.041621 0.610420 1 S S126 1 0.500000 0.166653 0.610349 1 S S127 1 0.583341 0.291675 0.610388 1 S S128 1 0.666714 0.416711 0.610364 1 S S129 1 0.750068 0.541710 0.610448 1 S S130 1 0.833376 0.666692 0.610299 1 S S131 1 0.915190 0.792399 0.611737 1 S S132 1 0.000000 0.916612 0.610296 1 S S133 1 0.583320 0.041621 0.610420 1 S S134 1 0.666684 0.166653 0.610394 1 S S135 1 0.750018 0.291674 0.610403 1 S S136 1 0.833343 0.416595 0.610509 1 S S137 1 0.916556 0.541330 0.610645 1 S S138 1 -0.000000 0.665191 0.611732 1 S S139 1 0.749917 0.041691 0.610510 1 S S140 1 0.833343 0.166625 0.610375 1 S S141 1 0.916693 0.291652 0.610415 1 S S142 1 -0.000000 0.416634 0.610455 1 S S143 1 0.916659 0.041591 0.610444 1 S S144 1 0.000000 0.166625 0.610404 1