# generated using pymatgen data_PdW47S96 _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 PdW47S96 _chemical_formula_sum 'Pd1 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 Pd Pd1 1 -0.000000 0.750049 0.500000 1 W W2 1 0.085736 0.876766 0.500000 1 W W3 1 0.000000 0.498487 0.500000 1 W W4 1 0.083901 0.622306 0.500000 1 W W5 1 0.169590 0.750938 0.500000 1 W W6 1 0.251392 0.875774 0.500000 1 W W7 1 -0.000000 0.249623 0.500000 1 W W8 1 0.083470 0.374214 0.500000 1 W W9 1 0.166851 0.499059 0.500000 1 W W10 1 0.250007 0.625007 0.500000 1 W W11 1 0.334193 0.750370 0.500000 1 W W12 1 0.417152 0.875390 0.500000 1 W W13 1 0.000000 -0.000026 0.500000 1 W W14 1 0.083415 0.124922 0.500000 1 W W15 1 0.166783 0.249716 0.500000 1 W W16 1 0.250215 0.374597 0.500000 1 W W17 1 0.333372 0.499921 0.500000 1 W W18 1 0.416720 0.625054 0.500000 1 W W19 1 0.500000 0.750130 0.500000 1 W W20 1 0.582848 0.875390 0.500000 1 W W21 1 0.167491 0.000576 0.500000 1 W W22 1 0.250300 0.125278 0.500000 1 W W23 1 0.333478 0.249996 0.500000 1 W W24 1 0.416706 0.374999 0.500000 1 W W25 1 0.500000 0.500019 0.500000 1 W W26 1 0.583280 0.625054 0.500000 1 W W27 1 0.665807 0.750370 0.500000 1 W W28 1 0.748608 0.875774 0.500000 1 W W29 1 0.333900 0.000517 0.500000 1 W W30 1 0.416831 0.125257 0.500000 1 W W31 1 0.500000 0.250103 0.500000 1 W W32 1 0.583294 0.374999 0.500000 1 W W33 1 0.666628 0.499921 0.500000 1 W W34 1 0.749993 0.625007 0.500000 1 W W35 1 0.830410 0.750938 0.500000 1 W W36 1 0.914264 0.876766 0.500000 1 W W37 1 0.500000 0.000359 0.500000 1 W W38 1 0.583169 0.125257 0.500000 1 W W39 1 0.666522 0.249996 0.500000 1 W W40 1 0.749785 0.374597 0.500000 1 W W41 1 0.833149 0.499059 0.500000 1 W W42 1 0.916099 0.622306 0.500000 1 W W43 1 0.666100 0.000517 0.500000 1 W W44 1 0.749700 0.125278 0.500000 1 W W45 1 0.833217 0.249716 0.500000 1 W W46 1 0.916530 0.374214 0.500000 1 W W47 1 0.832509 0.000576 0.500000 1 W W48 1 0.916585 0.124922 0.500000 1 S S49 1 0.088253 0.794145 0.387795 1 S S50 1 0.168411 0.917737 0.388769 1 S S51 1 0.083509 0.539792 0.388813 1 S S52 1 0.166281 0.666867 0.390192 1 S S53 1 0.251858 0.792499 0.388773 1 S S54 1 0.334292 0.917308 0.389059 1 S S55 1 0.083401 0.291127 0.389158 1 S S56 1 0.166874 0.415942 0.389212 1 S S57 1 0.250007 0.541553 0.389341 1 S S58 1 0.333416 0.666749 0.389325 1 S S59 1 0.417137 0.791968 0.389125 1 S S60 1 0.500000 0.917091 0.389027 1 S S61 1 0.083444 0.041648 0.389303 1 S S62 1 0.166734 0.166553 0.389205 1 S S63 1 0.250103 0.291400 0.389192 1 S S64 1 0.333389 0.416601 0.389271 1 S S65 1 0.416673 0.541689 0.389302 1 S S66 1 0.500000 0.666701 0.389252 1 S S67 1 0.582863 0.791968 0.389125 1 S S68 1 0.665708 0.917308 0.389059 1 S S69 1 0.250557 0.042148 0.389158 1 S S70 1 0.333541 0.166829 0.389158 1 S S71 1 0.416716 0.291731 0.389234 1 S S72 1 0.500000 0.416703 0.389268 1 S S73 1 0.583327 0.541689 0.389302 1 S S74 1 0.666584 0.666749 0.389325 1 S S75 1 0.748142 0.792499 0.388773 1 S S76 1 0.831589 0.917737 0.388769 1 S S77 1 0.416945 0.042063 0.389085 1 S S78 1 0.500000 0.166872 0.389160 1 S S79 1 0.583284 0.291731 0.389234 1 S S80 1 0.666611 0.416601 0.389271 1 S S81 1 0.749993 0.541553 0.389341 1 S S82 1 0.833719 0.666867 0.390192 1 S S83 1 0.911747 0.794145 0.387795 1 S S84 1 -0.000000 0.916259 0.390188 1 S S85 1 0.583055 0.042063 0.389085 1 S S86 1 0.666459 0.166829 0.389158 1 S S87 1 0.749897 0.291400 0.389192 1 S S88 1 0.833126 0.415942 0.389212 1 S S89 1 0.916491 0.539792 0.388813 1 S S90 1 0.000000 0.661745 0.387855 1 S S91 1 0.749443 0.042148 0.389158 1 S S92 1 0.833267 0.166553 0.389205 1 S S93 1 0.916599 0.291127 0.389158 1 S S94 1 -0.000000 0.415477 0.389134 1 S S95 1 0.916556 0.041648 0.389303 1 S S96 1 -0.000000 0.166438 0.389236 1 S S97 1 0.088253 0.794145 0.612205 1 S S98 1 0.168411 0.917737 0.611231 1 S S99 1 0.083509 0.539792 0.611187 1 S S100 1 0.166281 0.666867 0.609808 1 S S101 1 0.251858 0.792499 0.611227 1 S S102 1 0.334292 0.917308 0.610941 1 S S103 1 0.083401 0.291127 0.610842 1 S S104 1 0.166874 0.415942 0.610788 1 S S105 1 0.250007 0.541553 0.610659 1 S S106 1 0.333416 0.666749 0.610675 1 S S107 1 0.417137 0.791968 0.610875 1 S S108 1 0.500000 0.917091 0.610973 1 S S109 1 0.083444 0.041648 0.610697 1 S S110 1 0.166734 0.166553 0.610795 1 S S111 1 0.250103 0.291400 0.610808 1 S S112 1 0.333389 0.416601 0.610729 1 S S113 1 0.416673 0.541689 0.610698 1 S S114 1 0.500000 0.666701 0.610748 1 S S115 1 0.582863 0.791968 0.610875 1 S S116 1 0.665708 0.917308 0.610941 1 S S117 1 0.250557 0.042148 0.610842 1 S S118 1 0.333541 0.166829 0.610842 1 S S119 1 0.416716 0.291731 0.610766 1 S S120 1 0.500000 0.416703 0.610732 1 S S121 1 0.583327 0.541689 0.610698 1 S S122 1 0.666584 0.666749 0.610675 1 S S123 1 0.748142 0.792499 0.611227 1 S S124 1 0.831589 0.917737 0.611231 1 S S125 1 0.416945 0.042063 0.610915 1 S S126 1 0.500000 0.166872 0.610840 1 S S127 1 0.583284 0.291731 0.610766 1 S S128 1 0.666611 0.416601 0.610729 1 S S129 1 0.749993 0.541553 0.610659 1 S S130 1 0.833719 0.666867 0.609808 1 S S131 1 0.911747 0.794145 0.612205 1 S S132 1 0.000000 0.916259 0.609812 1 S S133 1 0.583055 0.042063 0.610915 1 S S134 1 0.666459 0.166829 0.610842 1 S S135 1 0.749897 0.291400 0.610808 1 S S136 1 0.833126 0.415942 0.610788 1 S S137 1 0.916491 0.539792 0.611187 1 S S138 1 -0.000000 0.661745 0.612145 1 S S139 1 0.749443 0.042148 0.610842 1 S S140 1 0.833267 0.166553 0.610795 1 S S141 1 0.916599 0.291127 0.610842 1 S S142 1 0.000000 0.415477 0.610866 1 S S143 1 0.916556 0.041648 0.610697 1 S S144 1 0.000000 0.166438 0.610764 1