# generated using pymatgen data_SiW47S96 _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 SiW47S96 _chemical_formula_sum 'Si1 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 Si Si1 1 -0.000000 0.749945 0.500000 1 W W2 1 0.085297 0.877270 0.500000 1 W W3 1 0.000000 0.500356 0.500000 1 W W4 1 0.084661 0.622294 0.500000 1 W W5 1 0.169937 0.750350 0.500000 1 W W6 1 0.249670 0.874807 0.500000 1 W W7 1 -0.000000 0.249508 0.500000 1 W W8 1 0.084984 0.374124 0.500000 1 W W9 1 0.165709 0.498960 0.500000 1 W W10 1 0.250623 0.624477 0.500000 1 W W11 1 0.333871 0.751136 0.500000 1 W W12 1 0.417938 0.874327 0.500000 1 W W13 1 0.000000 0.000771 0.500000 1 W W14 1 0.082355 0.124616 0.500000 1 W W15 1 0.166740 0.250946 0.500000 1 W W16 1 0.248596 0.374516 0.500000 1 W W17 1 0.333592 0.500958 0.500000 1 W W18 1 0.416055 0.624346 0.500000 1 W W19 1 0.500000 0.751378 0.500000 1 W W20 1 0.582062 0.874327 0.500000 1 W W21 1 0.168057 -0.000041 0.500000 1 W W22 1 0.251309 0.124080 0.500000 1 W W23 1 0.333744 0.250241 0.500000 1 W W24 1 0.417682 0.373858 0.500000 1 W W25 1 0.500000 0.500492 0.500000 1 W W26 1 0.583945 0.624346 0.500000 1 W W27 1 0.666129 0.751136 0.500000 1 W W28 1 0.750330 0.874807 0.500000 1 W W29 1 0.333201 0.001693 0.500000 1 W W30 1 0.415423 0.124814 0.500000 1 W W31 1 0.500000 0.251797 0.500000 1 W W32 1 0.582318 0.373858 0.500000 1 W W33 1 0.666408 0.500958 0.500000 1 W W34 1 0.749377 0.624477 0.500000 1 W W35 1 0.830063 0.750350 0.500000 1 W W36 1 0.914703 0.877270 0.500000 1 W W37 1 0.500000 0.000203 0.500000 1 W W38 1 0.584577 0.124814 0.500000 1 W W39 1 0.666256 0.250241 0.500000 1 W W40 1 0.751404 0.374516 0.500000 1 W W41 1 0.834291 0.498960 0.500000 1 W W42 1 0.915339 0.622294 0.500000 1 W W43 1 0.666799 0.001693 0.500000 1 W W44 1 0.748691 0.124080 0.500000 1 W W45 1 0.833260 0.250946 0.500000 1 W W46 1 0.915016 0.374124 0.500000 1 W W47 1 0.831943 -0.000041 0.500000 1 W W48 1 0.917645 0.124616 0.500000 1 S S49 1 0.081798 0.790899 0.394347 1 S S50 1 0.167797 0.917189 0.387986 1 S S51 1 0.083201 0.540538 0.387844 1 S S52 1 0.167105 0.666438 0.390065 1 S S53 1 0.251019 0.792274 0.387888 1 S S54 1 0.333924 0.917167 0.390006 1 S S55 1 0.083036 0.291250 0.388825 1 S S56 1 0.166753 0.416483 0.388029 1 S S57 1 0.249520 0.541216 0.389283 1 S S58 1 0.333498 0.667074 0.389470 1 S S59 1 0.416821 0.791740 0.388269 1 S S60 1 0.500000 0.917058 0.388935 1 S S61 1 0.083854 0.041524 0.389260 1 S S62 1 0.167056 0.166560 0.389979 1 S S63 1 0.250296 0.291493 0.388784 1 S S64 1 0.333310 0.416407 0.390073 1 S S65 1 0.416816 0.541565 0.388656 1 S S66 1 0.500000 0.666970 0.389874 1 S S67 1 0.583179 0.791739 0.388269 1 S S68 1 0.666076 0.917167 0.390006 1 S S69 1 0.250069 0.041776 0.387969 1 S S70 1 0.333297 0.167117 0.388620 1 S S71 1 0.416482 0.291522 0.387954 1 S S72 1 0.500000 0.416965 0.389026 1 S S73 1 0.583184 0.541565 0.388656 1 S S74 1 0.666502 0.667074 0.389470 1 S S75 1 0.748981 0.792274 0.387888 1 S S76 1 0.832203 0.917189 0.387986 1 S S77 1 0.417022 0.041861 0.388929 1 S S78 1 0.500000 0.167163 0.390095 1 S S79 1 0.583518 0.291522 0.387954 1 S S80 1 0.666690 0.416407 0.390073 1 S S81 1 0.750480 0.541216 0.389283 1 S S82 1 0.832895 0.666438 0.390065 1 S S83 1 0.918202 0.790899 0.394347 1 S S84 1 -0.000000 0.917119 0.390059 1 S S85 1 0.582978 0.041861 0.388929 1 S S86 1 0.666703 0.167117 0.388620 1 S S87 1 0.749704 0.291493 0.388784 1 S S88 1 0.833247 0.416483 0.388029 1 S S89 1 0.916799 0.540538 0.387844 1 S S90 1 -0.000000 0.668131 0.394348 1 S S91 1 0.749931 0.041776 0.387969 1 S S92 1 0.832944 0.166560 0.389979 1 S S93 1 0.916964 0.291250 0.388825 1 S S94 1 -0.000000 0.415843 0.390086 1 S S95 1 0.916146 0.041524 0.389260 1 S S96 1 0.000000 0.166591 0.388620 1 S S97 1 0.081798 0.790899 0.605653 1 S S98 1 0.167797 0.917189 0.612014 1 S S99 1 0.083201 0.540538 0.612156 1 S S100 1 0.167105 0.666438 0.609935 1 S S101 1 0.251019 0.792274 0.612112 1 S S102 1 0.333924 0.917167 0.609994 1 S S103 1 0.083036 0.291250 0.611175 1 S S104 1 0.166753 0.416483 0.611971 1 S S105 1 0.249520 0.541216 0.610717 1 S S106 1 0.333498 0.667074 0.610530 1 S S107 1 0.416821 0.791740 0.611731 1 S S108 1 0.500000 0.917058 0.611065 1 S S109 1 0.083854 0.041524 0.610740 1 S S110 1 0.167056 0.166560 0.610021 1 S S111 1 0.250296 0.291493 0.611216 1 S S112 1 0.333310 0.416407 0.609927 1 S S113 1 0.416816 0.541565 0.611344 1 S S114 1 0.500000 0.666970 0.610126 1 S S115 1 0.583179 0.791739 0.611731 1 S S116 1 0.666076 0.917167 0.609994 1 S S117 1 0.250069 0.041776 0.612031 1 S S118 1 0.333297 0.167117 0.611380 1 S S119 1 0.416482 0.291522 0.612046 1 S S120 1 0.500000 0.416965 0.610974 1 S S121 1 0.583184 0.541565 0.611344 1 S S122 1 0.666502 0.667074 0.610530 1 S S123 1 0.748981 0.792274 0.612112 1 S S124 1 0.832203 0.917189 0.612014 1 S S125 1 0.417022 0.041861 0.611071 1 S S126 1 0.500000 0.167163 0.609905 1 S S127 1 0.583518 0.291522 0.612046 1 S S128 1 0.666690 0.416407 0.609927 1 S S129 1 0.750480 0.541216 0.610717 1 S S130 1 0.832895 0.666438 0.609935 1 S S131 1 0.918202 0.790899 0.605653 1 S S132 1 0.000000 0.917119 0.609941 1 S S133 1 0.582978 0.041861 0.611071 1 S S134 1 0.666703 0.167117 0.611380 1 S S135 1 0.749704 0.291493 0.611216 1 S S136 1 0.833247 0.416483 0.611971 1 S S137 1 0.916799 0.540538 0.612156 1 S S138 1 -0.000000 0.668131 0.605652 1 S S139 1 0.749931 0.041776 0.612031 1 S S140 1 0.832944 0.166560 0.610021 1 S S141 1 0.916964 0.291250 0.611175 1 S S142 1 -0.000000 0.415843 0.609914 1 S S143 1 0.916146 0.041524 0.610740 1 S S144 1 0.000000 0.166591 0.611380 1