# generated using pymatgen data_SiW48S95 _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 SiW48S95 _chemical_formula_sum 'Si1 W48 S95' _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 0.083333 0.791611 0.405298 1 W W2 1 -0.007399 0.746426 0.499216 1 W W3 1 0.083333 0.882354 0.499239 1 W W4 1 -0.000447 0.499594 0.499902 1 W W5 1 0.083333 0.624377 0.499114 1 W W6 1 0.174066 0.746426 0.499216 1 W W7 1 0.250564 0.875274 0.499141 1 W W8 1 0.000058 0.250274 0.500165 1 W W9 1 0.083333 0.374877 0.500057 1 W W10 1 0.167114 0.499594 0.499902 1 W W11 1 0.250669 0.624036 0.499948 1 W W12 1 0.334641 0.749911 0.499985 1 W W13 1 0.417262 0.874923 0.499940 1 W W14 1 -0.000652 0.001031 0.499941 1 W W15 1 0.083333 0.125862 0.500224 1 W W16 1 0.166608 0.250274 0.500165 1 W W17 1 0.250182 0.375052 0.500081 1 W W18 1 0.333739 0.499268 0.500076 1 W W19 1 0.417429 0.624571 0.500224 1 W W20 1 0.500576 0.749983 0.500139 1 W W21 1 0.583333 0.874973 0.500146 1 W W22 1 0.167318 0.001031 0.499941 1 W W23 1 0.250559 0.125666 0.500104 1 W W24 1 0.333477 0.250130 0.500074 1 W W25 1 0.416809 0.374866 0.500053 1 W W26 1 0.500227 0.499880 0.500154 1 W W27 1 0.583333 0.624539 0.500245 1 W W28 1 0.666091 0.749983 0.500139 1 W W29 1 0.749404 0.874923 0.499940 1 W W30 1 0.333592 0.000589 0.499910 1 W W31 1 0.416686 0.125087 0.500091 1 W W32 1 0.500229 0.250034 0.500027 1 W W33 1 0.583333 0.374763 0.500033 1 W W34 1 0.666440 0.499880 0.500154 1 W W35 1 0.749238 0.624571 0.500224 1 W W36 1 0.832026 0.749911 0.499985 1 W W37 1 0.916103 0.875274 0.499141 1 W W38 1 0.500239 0.000093 0.500076 1 W W39 1 0.583333 0.125034 0.500076 1 W W40 1 0.666438 0.250034 0.500027 1 W W41 1 0.749858 0.374866 0.500053 1 W W42 1 0.832928 0.499268 0.500076 1 W W43 1 0.915997 0.624036 0.499948 1 W W44 1 0.666428 0.000093 0.500076 1 W W45 1 0.749981 0.125087 0.500091 1 W W46 1 0.833189 0.250130 0.500074 1 W W47 1 0.916484 0.375051 0.500081 1 W W48 1 0.833075 0.000589 0.499910 1 W W49 1 0.916108 0.125666 0.500104 1 S S50 1 0.168276 0.918650 0.387641 1 S S51 1 0.083333 0.540845 0.389106 1 S S52 1 0.167854 0.664501 0.387654 1 S S53 1 0.252826 0.791898 0.387587 1 S S54 1 0.334110 0.917090 0.389135 1 S S55 1 0.083333 0.291758 0.389207 1 S S56 1 0.166686 0.416403 0.389194 1 S S57 1 0.250694 0.540805 0.389116 1 S S58 1 0.334482 0.666051 0.389387 1 S S59 1 0.417748 0.791607 0.389079 1 S S60 1 0.500245 0.916810 0.389209 1 S S61 1 0.083334 0.042879 0.389440 1 S S62 1 0.166869 0.167100 0.389411 1 S S63 1 0.250074 0.291758 0.389402 1 S S64 1 0.333580 0.416286 0.389114 1 S S65 1 0.416978 0.541293 0.389353 1 S S66 1 0.500412 0.666495 0.389373 1 S S67 1 0.583333 0.791739 0.389115 1 S S68 1 0.666422 0.916810 0.389209 1 S S69 1 0.250565 0.042631 0.389127 1 S S70 1 0.333694 0.167010 0.389168 1 S S71 1 0.416842 0.291625 0.389312 1 S S72 1 0.500106 0.416566 0.389346 1 S S73 1 0.583333 0.541447 0.389157 1 S S74 1 0.666255 0.666495 0.389373 1 S S75 1 0.748919 0.791607 0.389079 1 S S76 1 0.832557 0.917089 0.389135 1 S S77 1 0.417035 0.041817 0.389211 1 S S78 1 0.500033 0.166687 0.389373 1 S S79 1 0.583333 0.291643 0.389100 1 S S80 1 0.666561 0.416566 0.389346 1 S S81 1 0.749689 0.541293 0.389353 1 S S82 1 0.832185 0.666051 0.389386 1 S S83 1 0.913841 0.791898 0.387587 1 S S84 1 -0.001609 0.918650 0.387641 1 S S85 1 0.583333 0.041769 0.389221 1 S S86 1 0.666633 0.166687 0.389373 1 S S87 1 0.749824 0.291625 0.389312 1 S S88 1 0.833086 0.416286 0.389114 1 S S89 1 0.915973 0.540805 0.389116 1 S S90 1 -0.001187 0.664501 0.387654 1 S S91 1 0.749632 0.041817 0.389211 1 S S92 1 0.832972 0.167010 0.389168 1 S S93 1 0.916593 0.291758 0.389402 1 S S94 1 -0.000020 0.416403 0.389194 1 S S95 1 0.916102 0.042631 0.389126 1 S S96 1 -0.000202 0.167100 0.389411 1 S S97 1 0.083333 0.791670 0.598699 1 S S98 1 0.168323 0.918035 0.611463 1 S S99 1 0.083333 0.541291 0.610178 1 S S100 1 0.167155 0.664784 0.611412 1 S S101 1 0.252201 0.792269 0.611501 1 S S102 1 0.333681 0.916883 0.610185 1 S S103 1 0.083333 0.291798 0.611035 1 S S104 1 0.166704 0.416540 0.610853 1 S S105 1 0.250533 0.540943 0.610864 1 S S106 1 0.334094 0.666239 0.610636 1 S S107 1 0.417516 0.791657 0.610965 1 S S108 1 0.500108 0.916753 0.610940 1 S S109 1 0.083333 0.042480 0.610552 1 S S110 1 0.166892 0.167062 0.610963 1 S S111 1 0.250113 0.291779 0.610805 1 S S112 1 0.333586 0.416277 0.611067 1 S S113 1 0.416917 0.541286 0.610995 1 S S114 1 0.500346 0.666535 0.611068 1 S S115 1 0.583333 0.791755 0.611247 1 S S116 1 0.666559 0.916753 0.610940 1 S S117 1 0.250503 0.042435 0.610855 1 S S118 1 0.333701 0.167021 0.611040 1 S S119 1 0.416870 0.291619 0.610774 1 S S120 1 0.500116 0.416510 0.610784 1 S S121 1 0.583333 0.541402 0.611186 1 S S122 1 0.666320 0.666535 0.611068 1 S S123 1 0.749151 0.791657 0.610965 1 S S124 1 0.832985 0.916883 0.610185 1 S S125 1 0.416878 0.041763 0.610866 1 S S126 1 0.500044 0.166713 0.610747 1 S S127 1 0.583333 0.291633 0.610932 1 S S128 1 0.666551 0.416510 0.610784 1 S S129 1 0.749750 0.541286 0.610995 1 S S130 1 0.832572 0.666239 0.610636 1 S S131 1 0.914466 0.792269 0.611501 1 S S132 1 -0.001657 0.918035 0.611463 1 S S133 1 0.583333 0.041788 0.610951 1 S S134 1 0.666623 0.166713 0.610747 1 S S135 1 0.749796 0.291619 0.610774 1 S S136 1 0.833081 0.416277 0.611067 1 S S137 1 0.916133 0.540943 0.610864 1 S S138 1 -0.000489 0.664784 0.611412 1 S S139 1 0.749788 0.041762 0.610866 1 S S140 1 0.832965 0.167021 0.611039 1 S S141 1 0.916554 0.291779 0.610804 1 S S142 1 -0.000038 0.416540 0.610853 1 S S143 1 0.916164 0.042435 0.610855 1 S S144 1 -0.000225 0.167062 0.610963 1