# 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 0.750003 0.500000 1 W W2 1 0.084797 0.877996 0.500000 1 W W3 1 -0.000000 0.499283 0.500000 1 W W4 1 0.085606 0.622401 0.500000 1 W W5 1 0.170361 0.749627 0.500000 1 W W6 1 0.250580 0.875396 0.500000 1 W W7 1 -0.000000 0.249530 0.500000 1 W W8 1 0.083467 0.374235 0.500000 1 W W9 1 0.166172 0.499022 0.500000 1 W W10 1 0.250276 0.624912 0.500000 1 W W11 1 0.333913 0.750946 0.500000 1 W W12 1 0.417127 0.875441 0.500000 1 W W13 1 -0.000000 0.000205 0.500000 1 W W14 1 0.083551 0.124931 0.500000 1 W W15 1 0.166766 0.249684 0.500000 1 W W16 1 0.250048 0.374612 0.500000 1 W W17 1 0.333379 0.499821 0.500000 1 W W18 1 0.416828 0.625223 0.500000 1 W W19 1 0.500000 0.750440 0.500000 1 W W20 1 0.582873 0.875441 0.500000 1 W W21 1 0.167854 0.000076 0.500000 1 W W22 1 0.250342 0.125107 0.500000 1 W W23 1 0.333448 0.249951 0.500000 1 W W24 1 0.416689 0.374953 0.500000 1 W W25 1 0.500000 0.500105 0.500000 1 W W26 1 0.583172 0.625223 0.500000 1 W W27 1 0.666087 0.750946 0.500000 1 W W28 1 0.749420 0.875396 0.500000 1 W W29 1 0.333816 0.000488 0.500000 1 W W30 1 0.416837 0.125195 0.500000 1 W W31 1 0.500000 0.250061 0.500000 1 W W32 1 0.583311 0.374953 0.500000 1 W W33 1 0.666621 0.499821 0.500000 1 W W34 1 0.749724 0.624912 0.500000 1 W W35 1 0.829639 0.749627 0.500000 1 W W36 1 0.915203 0.877996 0.500000 1 W W37 1 0.500000 0.000363 0.500000 1 W W38 1 0.583163 0.125195 0.500000 1 W W39 1 0.666552 0.249951 0.500000 1 W W40 1 0.749952 0.374612 0.500000 1 W W41 1 0.833828 0.499022 0.500000 1 W W42 1 0.914394 0.622401 0.500000 1 W W43 1 0.666184 0.000488 0.500000 1 W W44 1 0.749658 0.125107 0.500000 1 W W45 1 0.833234 0.249684 0.500000 1 W W46 1 0.916533 0.374235 0.500000 1 W W47 1 0.832146 0.000076 0.500000 1 W W48 1 0.916449 0.124931 0.500000 1 S S49 1 0.081758 0.790895 0.395658 1 S S50 1 0.167917 0.917327 0.388264 1 S S51 1 0.083341 0.540347 0.388306 1 S S52 1 0.167248 0.666400 0.389552 1 S S53 1 0.251202 0.792368 0.388250 1 S S54 1 0.333871 0.917112 0.389367 1 S S55 1 0.083341 0.291118 0.389201 1 S S56 1 0.166679 0.415975 0.389186 1 S S57 1 0.249910 0.541299 0.389552 1 S S58 1 0.333646 0.667021 0.389511 1 S S59 1 0.417039 0.792166 0.389092 1 S S60 1 0.500000 0.917138 0.389037 1 S S61 1 0.083770 0.041684 0.389494 1 S S62 1 0.166825 0.166506 0.389233 1 S S63 1 0.250054 0.291400 0.389236 1 S S64 1 0.333324 0.416541 0.389319 1 S S65 1 0.416628 0.541795 0.389393 1 S S66 1 0.500000 0.666961 0.389311 1 S S67 1 0.582961 0.792166 0.389092 1 S S68 1 0.666129 0.917112 0.389367 1 S S69 1 0.250584 0.041974 0.389107 1 S S70 1 0.333528 0.166756 0.389200 1 S S71 1 0.416696 0.291690 0.389260 1 S S72 1 0.500000 0.416745 0.389342 1 S S73 1 0.583372 0.541795 0.389393 1 S S74 1 0.666354 0.667021 0.389511 1 S S75 1 0.748798 0.792368 0.388251 1 S S76 1 0.832083 0.917327 0.388264 1 S S77 1 0.416900 0.041983 0.389113 1 S S78 1 0.500000 0.166828 0.389179 1 S S79 1 0.583304 0.291690 0.389260 1 S S80 1 0.666676 0.416541 0.389319 1 S S81 1 0.750090 0.541299 0.389552 1 S S82 1 0.832752 0.666400 0.389552 1 S S83 1 0.918242 0.790895 0.395658 1 S S84 1 -0.000000 0.917209 0.389547 1 S S85 1 0.583100 0.041983 0.389114 1 S S86 1 0.666472 0.166756 0.389200 1 S S87 1 0.749946 0.291400 0.389236 1 S S88 1 0.833321 0.415975 0.389186 1 S S89 1 0.916659 0.540347 0.388306 1 S S90 1 -0.000000 0.668234 0.395693 1 S S91 1 0.749416 0.041974 0.389107 1 S S92 1 0.833175 0.166506 0.389233 1 S S93 1 0.916659 0.291118 0.389201 1 S S94 1 -0.000000 0.415874 0.389462 1 S S95 1 0.916230 0.041684 0.389494 1 S S96 1 -0.000000 0.166301 0.389306 1 S S97 1 0.081758 0.790895 0.604342 1 S S98 1 0.167917 0.917327 0.611736 1 S S99 1 0.083341 0.540347 0.611694 1 S S100 1 0.167248 0.666400 0.610448 1 S S101 1 0.251202 0.792368 0.611748 1 S S102 1 0.333871 0.917112 0.610632 1 S S103 1 0.083341 0.291118 0.610799 1 S S104 1 0.166679 0.415975 0.610814 1 S S105 1 0.249910 0.541299 0.610448 1 S S106 1 0.333646 0.667021 0.610489 1 S S107 1 0.417039 0.792166 0.610908 1 S S108 1 0.500000 0.917138 0.610963 1 S S109 1 0.083770 0.041684 0.610507 1 S S110 1 0.166825 0.166506 0.610767 1 S S111 1 0.250054 0.291400 0.610764 1 S S112 1 0.333324 0.416541 0.610681 1 S S113 1 0.416628 0.541795 0.610607 1 S S114 1 0.500000 0.666961 0.610689 1 S S115 1 0.582961 0.792166 0.610908 1 S S116 1 0.666129 0.917112 0.610633 1 S S117 1 0.250584 0.041974 0.610893 1 S S118 1 0.333528 0.166756 0.610800 1 S S119 1 0.416696 0.291690 0.610740 1 S S120 1 0.500000 0.416745 0.610658 1 S S121 1 0.583372 0.541795 0.610607 1 S S122 1 0.666354 0.667021 0.610489 1 S S123 1 0.748798 0.792368 0.611749 1 S S124 1 0.832083 0.917327 0.611736 1 S S125 1 0.416900 0.041983 0.610886 1 S S126 1 0.500000 0.166828 0.610821 1 S S127 1 0.583304 0.291690 0.610740 1 S S128 1 0.666676 0.416541 0.610681 1 S S129 1 0.750090 0.541299 0.610448 1 S S130 1 0.832752 0.666400 0.610448 1 S S131 1 0.918242 0.790895 0.604342 1 S S132 1 0.000000 0.917209 0.610454 1 S S133 1 0.583100 0.041983 0.610887 1 S S134 1 0.666472 0.166756 0.610800 1 S S135 1 0.749946 0.291400 0.610764 1 S S136 1 0.833321 0.415975 0.610814 1 S S137 1 0.916659 0.540347 0.611694 1 S S138 1 -0.000000 0.668234 0.604307 1 S S139 1 0.749416 0.041974 0.610893 1 S S140 1 0.833175 0.166506 0.610767 1 S S141 1 0.916659 0.291118 0.610799 1 S S142 1 -0.000000 0.415874 0.610538 1 S S143 1 0.916230 0.041684 0.610507 1 S S144 1 0.000000 0.166301 0.610694 1