# generated using pymatgen data_BiW47S96 _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 BiW47S96 _chemical_formula_sum 'Bi1 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 Bi Bi1 1 0.000000 0.749861 0.500000 1 W W2 1 0.087957 0.879064 0.499998 1 W W3 1 0.000000 0.496405 0.499996 1 W W4 1 0.085037 0.619261 0.499998 1 W W5 1 0.172862 0.751518 0.499997 1 W W6 1 0.253063 0.876794 0.499995 1 W W7 1 0.000000 0.248808 0.499996 1 W W8 1 0.083518 0.373169 0.499996 1 W W9 1 0.166861 0.497526 0.499996 1 W W10 1 0.249693 0.625106 0.499997 1 W W11 1 0.335296 0.751082 0.499995 1 W W12 1 0.417587 0.876093 0.499995 1 W W13 1 0.000000 -0.000407 0.499998 1 W W14 1 0.083816 0.124651 0.499997 1 W W15 1 0.167094 0.249027 0.499996 1 W W16 1 0.250572 0.374114 0.499996 1 W W17 1 0.333363 0.499714 0.499997 1 W W18 1 0.416827 0.625277 0.499997 1 W W19 1 0.500000 0.750510 0.499997 1 W W20 1 0.582413 0.876093 0.499998 1 W W21 1 0.168851 0.001226 0.499996 1 W W22 1 0.250690 0.125602 0.499996 1 W W23 1 0.333737 0.250135 0.499997 1 W W24 1 0.416386 0.375169 0.499999 1 W W25 1 0.500000 0.500237 0.499998 1 W W26 1 0.583173 0.625276 0.499998 1 W W27 1 0.664704 0.751082 0.499999 1 W W28 1 0.746937 0.876794 0.500000 1 W W29 1 0.334471 0.001111 0.499995 1 W W30 1 0.417328 0.126015 0.499997 1 W W31 1 0.500000 0.250259 0.499999 1 W W32 1 0.583613 0.375170 0.499998 1 W W33 1 0.666637 0.499714 0.499998 1 W W34 1 0.750307 0.625106 0.499999 1 W W35 1 0.827137 0.751518 0.500000 1 W W36 1 0.912043 0.879064 0.500000 1 W W37 1 0.500000 0.001023 0.499996 1 W W38 1 0.582672 0.126015 0.499997 1 W W39 1 0.666263 0.250135 0.499997 1 W W40 1 0.749428 0.374114 0.499997 1 W W41 1 0.833139 0.497526 0.499997 1 W W42 1 0.914963 0.619261 0.499999 1 W W43 1 0.665529 0.001111 0.499998 1 W W44 1 0.749310 0.125602 0.499997 1 W W45 1 0.832906 0.249027 0.499996 1 W W46 1 0.916482 0.373169 0.499996 1 W W47 1 0.831149 0.001226 0.499999 1 W W48 1 0.916184 0.124651 0.499997 1 S S49 1 0.096418 0.798325 0.382015 1 S S50 1 0.170332 0.919123 0.388499 1 S S51 1 0.083856 0.537360 0.388616 1 S S52 1 0.166033 0.666907 0.391008 1 S S53 1 0.254007 0.793411 0.388571 1 S S54 1 0.335266 0.918147 0.388728 1 S S55 1 0.083507 0.290184 0.389322 1 S S56 1 0.167040 0.414758 0.389169 1 S S57 1 0.249870 0.541320 0.389708 1 S S58 1 0.333415 0.666921 0.389632 1 S S59 1 0.417724 0.792583 0.389044 1 S S60 1 0.500000 0.917908 0.388954 1 S S61 1 0.083685 0.041430 0.389560 1 S S62 1 0.167015 0.166191 0.389130 1 S S63 1 0.250294 0.291071 0.389260 1 S S64 1 0.333315 0.416576 0.389231 1 S S65 1 0.416595 0.541814 0.389542 1 S S66 1 0.500000 0.666969 0.389384 1 S S67 1 0.582276 0.792583 0.389043 1 S S68 1 0.664734 0.918147 0.388726 1 S S69 1 0.251418 0.042783 0.389009 1 S S70 1 0.333850 0.167159 0.389180 1 S S71 1 0.416861 0.292005 0.389297 1 S S72 1 0.500000 0.416847 0.389610 1 S S73 1 0.583405 0.541814 0.389541 1 S S74 1 0.666585 0.666921 0.389631 1 S S75 1 0.745993 0.793411 0.388568 1 S S76 1 0.829668 0.919123 0.388498 1 S S77 1 0.417226 0.042838 0.389163 1 S S78 1 0.500000 0.167515 0.388871 1 S S79 1 0.583139 0.292005 0.389297 1 S S80 1 0.666685 0.416576 0.389230 1 S S81 1 0.750130 0.541320 0.389707 1 S S82 1 0.833968 0.666907 0.391007 1 S S83 1 0.903582 0.798325 0.382014 1 S S84 1 0.000000 0.916058 0.390913 1 S S85 1 0.582774 0.042839 0.389162 1 S S86 1 0.666150 0.167159 0.389180 1 S S87 1 0.749706 0.291071 0.389260 1 S S88 1 0.832960 0.414758 0.389169 1 S S89 1 0.916144 0.537360 0.388616 1 S S90 1 -0.000000 0.653258 0.382149 1 S S91 1 0.748582 0.042783 0.389008 1 S S92 1 0.832985 0.166191 0.389130 1 S S93 1 0.916493 0.290184 0.389322 1 S S94 1 0.000000 0.413931 0.388900 1 S S95 1 0.916316 0.041430 0.389559 1 S S96 1 0.000000 0.165717 0.389457 1 S S97 1 0.096418 0.798325 0.617987 1 S S98 1 0.170332 0.919123 0.611505 1 S S99 1 0.083856 0.537360 0.611387 1 S S100 1 0.166032 0.666907 0.608995 1 S S101 1 0.254007 0.793411 0.611434 1 S S102 1 0.335266 0.918147 0.611277 1 S S103 1 0.083507 0.290184 0.610682 1 S S104 1 0.167039 0.414758 0.610835 1 S S105 1 0.249869 0.541319 0.610295 1 S S106 1 0.333415 0.666921 0.610372 1 S S107 1 0.417724 0.792583 0.610961 1 S S108 1 0.500000 0.917908 0.611050 1 S S109 1 0.083684 0.041430 0.610444 1 S S110 1 0.167014 0.166191 0.610874 1 S S111 1 0.250294 0.291071 0.610744 1 S S112 1 0.333315 0.416576 0.610772 1 S S113 1 0.416595 0.541814 0.610460 1 S S114 1 0.500000 0.666969 0.610619 1 S S115 1 0.582276 0.792583 0.610959 1 S S116 1 0.664734 0.918147 0.611275 1 S S117 1 0.251418 0.042783 0.610996 1 S S118 1 0.333850 0.167159 0.610823 1 S S119 1 0.416861 0.292005 0.610706 1 S S120 1 0.500000 0.416847 0.610393 1 S S121 1 0.583405 0.541814 0.610459 1 S S122 1 0.666585 0.666921 0.610370 1 S S123 1 0.745993 0.793411 0.611432 1 S S124 1 0.829668 0.919123 0.611503 1 S S125 1 0.417226 0.042839 0.610842 1 S S126 1 0.500000 0.167515 0.611131 1 S S127 1 0.583139 0.292005 0.610706 1 S S128 1 0.666685 0.416576 0.610772 1 S S129 1 0.750131 0.541319 0.610294 1 S S130 1 0.833968 0.666907 0.608994 1 S S131 1 0.903582 0.798325 0.617986 1 S S132 1 -0.000000 0.916058 0.609089 1 S S133 1 0.582774 0.042838 0.610841 1 S S134 1 0.666150 0.167159 0.610823 1 S S135 1 0.749706 0.291071 0.610744 1 S S136 1 0.832961 0.414758 0.610835 1 S S137 1 0.916144 0.537360 0.611386 1 S S138 1 0.000000 0.653258 0.617852 1 S S139 1 0.748582 0.042782 0.610995 1 S S140 1 0.832985 0.166191 0.610874 1 S S141 1 0.916493 0.290184 0.610682 1 S S142 1 -0.000000 0.413929 0.611103 1 S S143 1 0.916315 0.041430 0.610443 1 S S144 1 -0.000000 0.165717 0.610546 1