# generated using pymatgen data_PbW47S96 _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 PbW47S96 _chemical_formula_sum 'Pb1 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 Pb Pb1 1 0.000000 0.749444 0.500000 1 W W2 1 0.089164 0.879489 0.500000 1 W W3 1 -0.000000 0.494921 0.499999 1 W W4 1 0.084957 0.617695 0.500000 1 W W5 1 0.173968 0.752147 0.499999 1 W W6 1 0.254090 0.877317 0.499997 1 W W7 1 0.000000 0.248233 0.499997 1 W W8 1 0.083193 0.372760 0.499999 1 W W9 1 0.166699 0.496724 0.500000 1 W W10 1 0.249126 0.625302 0.500000 1 W W11 1 0.335673 0.751658 0.499997 1 W W12 1 0.417579 0.876658 0.499993 1 W W13 1 -0.000000 -0.000989 0.499999 1 W W14 1 0.084755 0.124482 0.499999 1 W W15 1 0.167458 0.248507 0.499999 1 W W16 1 0.251294 0.373998 0.500000 1 W W17 1 0.332977 0.499599 0.499999 1 W W18 1 0.416901 0.625666 0.499998 1 W W19 1 0.500000 0.750590 0.499994 1 W W20 1 0.582422 0.876658 0.499992 1 W W21 1 0.169389 0.001324 0.499998 1 W W22 1 0.250498 0.125954 0.499998 1 W W23 1 0.333781 0.249999 0.499998 1 W W24 1 0.414609 0.375378 0.499999 1 W W25 1 0.500000 0.500285 0.499998 1 W W26 1 0.583099 0.625666 0.499997 1 W W27 1 0.664327 0.751658 0.499995 1 W W28 1 0.745909 0.877317 0.499994 1 W W29 1 0.334613 0.001177 0.499996 1 W W30 1 0.417693 0.127361 0.499996 1 W W31 1 0.500000 0.249557 0.499997 1 W W32 1 0.585391 0.375378 0.499997 1 W W33 1 0.667023 0.499599 0.499997 1 W W34 1 0.750874 0.625302 0.499997 1 W W35 1 0.826032 0.752147 0.499998 1 W W36 1 0.910837 0.879489 0.499998 1 W W37 1 0.500000 0.001707 0.499992 1 W W38 1 0.582307 0.127361 0.499994 1 W W39 1 0.666219 0.249999 0.499994 1 W W40 1 0.748706 0.373998 0.499995 1 W W41 1 0.833301 0.496724 0.499998 1 W W42 1 0.915043 0.617696 0.500000 1 W W43 1 0.665387 0.001177 0.499992 1 W W44 1 0.749502 0.125954 0.499992 1 W W45 1 0.832542 0.248506 0.499996 1 W W46 1 0.916807 0.372759 0.499998 1 W W47 1 0.830612 0.001324 0.499994 1 W W48 1 0.915245 0.124482 0.499997 1 S S49 1 0.098397 0.799243 0.382166 1 S S50 1 0.171281 0.919443 0.388211 1 S S51 1 0.083718 0.536043 0.388335 1 S S52 1 0.165280 0.667121 0.391434 1 S S53 1 0.254753 0.793989 0.388243 1 S S54 1 0.335812 0.918650 0.388024 1 S S55 1 0.083611 0.289703 0.389428 1 S S56 1 0.167156 0.414002 0.389087 1 S S57 1 0.249500 0.541338 0.389741 1 S S58 1 0.333182 0.667180 0.389719 1 S S59 1 0.417985 0.793042 0.388981 1 S S60 1 0.500001 0.918526 0.388957 1 S S61 1 0.083742 0.041119 0.389618 1 S S62 1 0.167262 0.166192 0.388348 1 S S63 1 0.250376 0.290755 0.388873 1 S S64 1 0.332829 0.417037 0.388109 1 S S65 1 0.416469 0.541988 0.389714 1 S S66 1 0.500000 0.667170 0.389123 1 S S67 1 0.582015 0.793041 0.388982 1 S S68 1 0.664187 0.918651 0.388026 1 S S69 1 0.251793 0.042973 0.388877 1 S S70 1 0.333683 0.167442 0.388521 1 S S71 1 0.416933 0.292094 0.389245 1 S S72 1 0.500000 0.416317 0.390460 1 S S73 1 0.583532 0.541988 0.389714 1 S S74 1 0.666819 0.667180 0.389720 1 S S75 1 0.745247 0.793989 0.388245 1 S S76 1 0.828719 0.919443 0.388212 1 S S77 1 0.417128 0.043690 0.389451 1 S S78 1 0.500000 0.167845 0.387345 1 S S79 1 0.583067 0.292094 0.389244 1 S S80 1 0.667172 0.417037 0.388109 1 S S81 1 0.750500 0.541338 0.389742 1 S S82 1 0.834719 0.667121 0.391435 1 S S83 1 0.901603 0.799243 0.382166 1 S S84 1 -0.000000 0.915342 0.391287 1 S S85 1 0.582872 0.043690 0.389451 1 S S86 1 0.666317 0.167442 0.388522 1 S S87 1 0.749625 0.290754 0.388874 1 S S88 1 0.832843 0.414003 0.389089 1 S S89 1 0.916281 0.536043 0.388336 1 S S90 1 -0.000000 0.650746 0.382281 1 S S91 1 0.748207 0.042973 0.388878 1 S S92 1 0.832738 0.166192 0.388349 1 S S93 1 0.916389 0.289702 0.389427 1 S S94 1 -0.000000 0.412920 0.388035 1 S S95 1 0.916258 0.041118 0.389618 1 S S96 1 -0.000000 0.164990 0.389715 1 S S97 1 0.098397 0.799243 0.617835 1 S S98 1 0.171281 0.919443 0.611791 1 S S99 1 0.083719 0.536043 0.611667 1 S S100 1 0.165281 0.667121 0.608567 1 S S101 1 0.254753 0.793989 0.611758 1 S S102 1 0.335812 0.918651 0.611980 1 S S103 1 0.083611 0.289703 0.610575 1 S S104 1 0.167157 0.414003 0.610913 1 S S105 1 0.249500 0.541338 0.610260 1 S S106 1 0.333181 0.667180 0.610283 1 S S107 1 0.417984 0.793042 0.611024 1 S S108 1 0.500000 0.918526 0.611049 1 S S109 1 0.083742 0.041119 0.610384 1 S S110 1 0.167263 0.166192 0.611654 1 S S111 1 0.250376 0.290755 0.611129 1 S S112 1 0.332828 0.417037 0.611892 1 S S113 1 0.416468 0.541988 0.610289 1 S S114 1 0.500000 0.667170 0.610881 1 S S115 1 0.582016 0.793042 0.611024 1 S S116 1 0.664187 0.918652 0.611981 1 S S117 1 0.251792 0.042974 0.611125 1 S S118 1 0.333683 0.167442 0.611482 1 S S119 1 0.416932 0.292094 0.610758 1 S S120 1 0.500000 0.416316 0.609540 1 S S121 1 0.583533 0.541988 0.610288 1 S S122 1 0.666819 0.667180 0.610285 1 S S123 1 0.745247 0.793989 0.611760 1 S S124 1 0.828720 0.919443 0.611792 1 S S125 1 0.417129 0.043689 0.610553 1 S S126 1 0.500000 0.167844 0.612659 1 S S127 1 0.583068 0.292094 0.610757 1 S S128 1 0.667171 0.417037 0.611892 1 S S129 1 0.750500 0.541338 0.610261 1 S S130 1 0.834720 0.667121 0.608568 1 S S131 1 0.901603 0.799244 0.617835 1 S S132 1 0.000000 0.915344 0.608718 1 S S133 1 0.582871 0.043690 0.610553 1 S S134 1 0.666317 0.167442 0.611483 1 S S135 1 0.749624 0.290755 0.611130 1 S S136 1 0.832843 0.414002 0.610914 1 S S137 1 0.916281 0.536043 0.611667 1 S S138 1 -0.000000 0.650746 0.617721 1 S S139 1 0.748208 0.042974 0.611127 1 S S140 1 0.832738 0.166192 0.611656 1 S S141 1 0.916390 0.289703 0.610575 1 S S142 1 -0.000000 0.412920 0.611967 1 S S143 1 0.916258 0.041119 0.610385 1 S S144 1 0.000000 0.164990 0.610289 1