# 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 -0.000001 0.738448 0.500000 1 W W2 1 0.084406 0.879534 0.499998 1 W W3 1 0.000000 0.497023 0.500002 1 W W4 1 0.083296 0.620621 0.500001 1 W W5 1 0.167716 0.751625 0.500000 1 W W6 1 0.250572 0.876106 0.499997 1 W W7 1 -0.000000 0.249303 0.500000 1 W W8 1 0.083541 0.373546 0.500001 1 W W9 1 0.167010 0.498313 0.500002 1 W W10 1 0.249242 0.625269 0.500002 1 W W11 1 0.333327 0.750847 0.499999 1 W W12 1 0.416969 0.875764 0.499995 1 W W13 1 -0.000000 0.001139 0.499999 1 W W14 1 0.083695 0.125215 0.499998 1 W W15 1 0.167057 0.249584 0.499998 1 W W16 1 0.250387 0.374417 0.500000 1 W W17 1 0.333244 0.500213 0.500003 1 W W18 1 0.416490 0.625564 0.500002 1 W W19 1 0.500000 0.750632 0.499998 1 W W20 1 0.583031 0.875764 0.499997 1 W W21 1 0.167864 0.000568 0.499996 1 W W22 1 0.250655 0.125414 0.499995 1 W W23 1 0.333673 0.250185 0.499998 1 W W24 1 0.416739 0.375386 0.500002 1 W W25 1 0.500000 0.500504 0.500003 1 W W26 1 0.583510 0.625564 0.500001 1 W W27 1 0.666673 0.750847 0.499999 1 W W28 1 0.749428 0.876107 0.500000 1 W W29 1 0.333923 0.000819 0.499993 1 W W30 1 0.416967 0.125603 0.499996 1 W W31 1 0.500000 0.250518 0.500001 1 W W32 1 0.583261 0.375386 0.500004 1 W W33 1 0.666756 0.500213 0.500003 1 W W34 1 0.750759 0.625269 0.500001 1 W W35 1 0.832284 0.751626 0.500000 1 W W36 1 0.915593 0.879536 0.500000 1 W W37 1 0.500000 0.000669 0.499995 1 W W38 1 0.583032 0.125603 0.500000 1 W W39 1 0.666327 0.250185 0.500005 1 W W40 1 0.749613 0.374417 0.500005 1 W W41 1 0.832990 0.498313 0.500003 1 W W42 1 0.916704 0.620621 0.500001 1 W W43 1 0.666077 0.000818 0.500000 1 W W44 1 0.749345 0.125414 0.500003 1 W W45 1 0.832943 0.249584 0.500005 1 W W46 1 0.916459 0.373546 0.500004 1 W W47 1 0.832136 0.000568 0.500001 1 W W48 1 0.916305 0.125216 0.500002 1 S S49 1 0.084223 0.794382 0.390564 1 S S50 1 0.168009 0.918022 0.388068 1 S S51 1 0.083621 0.538227 0.388771 1 S S52 1 0.165091 0.667134 0.390635 1 S S53 1 0.250392 0.792753 0.388939 1 S S54 1 0.333894 0.917502 0.389242 1 S S55 1 0.083509 0.290626 0.389126 1 S S56 1 0.166960 0.415343 0.389159 1 S S57 1 0.249786 0.541741 0.389372 1 S S58 1 0.332772 0.667147 0.389548 1 S S59 1 0.416690 0.792324 0.389316 1 S S60 1 0.500000 0.917387 0.389124 1 S S61 1 0.083881 0.042248 0.389288 1 S S62 1 0.167094 0.166554 0.389183 1 S S63 1 0.250298 0.291346 0.389139 1 S S64 1 0.333367 0.416868 0.389324 1 S S65 1 0.416538 0.542186 0.389428 1 S S66 1 0.500000 0.667219 0.389423 1 S S67 1 0.583310 0.792324 0.389315 1 S S68 1 0.666106 0.917501 0.389241 1 S S69 1 0.250718 0.042299 0.389097 1 S S70 1 0.333770 0.167069 0.389131 1 S S71 1 0.416772 0.292136 0.389223 1 S S72 1 0.500000 0.417178 0.389298 1 S S73 1 0.583462 0.542186 0.389428 1 S S74 1 0.667229 0.667147 0.389547 1 S S75 1 0.749609 0.792754 0.388938 1 S S76 1 0.831991 0.918022 0.388067 1 S S77 1 0.416977 0.042372 0.389118 1 S S78 1 0.500000 0.167318 0.389140 1 S S79 1 0.583228 0.292137 0.389221 1 S S80 1 0.666632 0.416868 0.389322 1 S S81 1 0.750214 0.541741 0.389372 1 S S82 1 0.834909 0.667134 0.390635 1 S S83 1 0.915777 0.794383 0.390563 1 S S84 1 -0.000000 0.918513 0.389446 1 S S85 1 0.583022 0.042372 0.389116 1 S S86 1 0.666230 0.167069 0.389127 1 S S87 1 0.749702 0.291346 0.389136 1 S S88 1 0.833040 0.415343 0.389158 1 S S89 1 0.916379 0.538227 0.388771 1 S S90 1 0.000000 0.656435 0.384231 1 S S91 1 0.749282 0.042299 0.389094 1 S S92 1 0.832907 0.166554 0.389181 1 S S93 1 0.916492 0.290626 0.389124 1 S S94 1 0.000000 0.414403 0.388890 1 S S95 1 0.916119 0.042248 0.389286 1 S S96 1 0.000000 0.166291 0.389233 1 S S97 1 0.084223 0.794382 0.609436 1 S S98 1 0.168008 0.918022 0.611934 1 S S99 1 0.083621 0.538226 0.611228 1 S S100 1 0.165091 0.667134 0.609365 1 S S101 1 0.250391 0.792754 0.611063 1 S S102 1 0.333894 0.917501 0.610762 1 S S103 1 0.083508 0.290626 0.610874 1 S S104 1 0.166960 0.415343 0.610840 1 S S105 1 0.249786 0.541741 0.610626 1 S S106 1 0.332772 0.667147 0.610453 1 S S107 1 0.416691 0.792324 0.610686 1 S S108 1 0.500000 0.917386 0.610877 1 S S109 1 0.083881 0.042248 0.610714 1 S S110 1 0.167093 0.166554 0.610819 1 S S111 1 0.250298 0.291347 0.610863 1 S S112 1 0.333368 0.416868 0.610675 1 S S113 1 0.416538 0.542185 0.610570 1 S S114 1 0.500000 0.667219 0.610577 1 S S115 1 0.583310 0.792324 0.610685 1 S S116 1 0.666106 0.917501 0.610760 1 S S117 1 0.250718 0.042299 0.610909 1 S S118 1 0.333770 0.167069 0.610874 1 S S119 1 0.416772 0.292137 0.610777 1 S S120 1 0.500000 0.417178 0.610699 1 S S121 1 0.583462 0.542185 0.610570 1 S S122 1 0.667229 0.667147 0.610452 1 S S123 1 0.749609 0.792754 0.611062 1 S S124 1 0.831991 0.918023 0.611933 1 S S125 1 0.416978 0.042372 0.610887 1 S S126 1 0.500000 0.167318 0.610862 1 S S127 1 0.583228 0.292137 0.610775 1 S S128 1 0.666633 0.416868 0.610673 1 S S129 1 0.750214 0.541741 0.610626 1 S S130 1 0.834909 0.667134 0.609364 1 S S131 1 0.915777 0.794383 0.609437 1 S S132 1 0.000000 0.918513 0.610554 1 S S133 1 0.583022 0.042372 0.610885 1 S S134 1 0.666230 0.167069 0.610871 1 S S135 1 0.749702 0.291347 0.610859 1 S S136 1 0.833040 0.415343 0.610838 1 S S137 1 0.916379 0.538226 0.611227 1 S S138 1 0.000000 0.656434 0.615768 1 S S139 1 0.749282 0.042300 0.610905 1 S S140 1 0.832907 0.166554 0.610817 1 S S141 1 0.916491 0.290626 0.610872 1 S S142 1 -0.000000 0.414403 0.611108 1 S S143 1 0.916119 0.042248 0.610713 1 S S144 1 -0.000000 0.166291 0.610767 1