# 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 0.747330 0.500000 1 W W2 1 0.089572 0.880837 0.499999 1 W W3 1 0.000000 0.494940 0.500001 1 W W4 1 0.084750 0.615609 0.500001 1 W W5 1 0.173984 0.752971 0.500001 1 W W6 1 0.253078 0.877136 0.500000 1 W W7 1 0.000000 0.248933 0.500001 1 W W8 1 0.083915 0.372451 0.500002 1 W W9 1 0.168032 0.496396 0.500003 1 W W10 1 0.249943 0.624611 0.500003 1 W W11 1 0.335385 0.750647 0.500002 1 W W12 1 0.417803 0.876040 0.500000 1 W W13 1 0.000000 0.000990 0.500000 1 W W14 1 0.083716 0.125310 0.500000 1 W W15 1 0.167256 0.249352 0.500001 1 W W16 1 0.250943 0.373673 0.500002 1 W W17 1 0.333580 0.499642 0.500002 1 W W18 1 0.416805 0.625078 0.500003 1 W W19 1 0.500000 0.750225 0.499999 1 W W20 1 0.582197 0.876039 0.499998 1 W W21 1 0.169394 0.002795 0.500000 1 W W22 1 0.251164 0.126176 0.500000 1 W W23 1 0.334053 0.250299 0.500000 1 W W24 1 0.416950 0.375241 0.500002 1 W W25 1 0.500000 0.500080 0.500001 1 W W26 1 0.583195 0.625078 0.500000 1 W W27 1 0.664615 0.750648 0.499998 1 W W28 1 0.746922 0.877136 0.499998 1 W W29 1 0.334790 0.001768 0.500000 1 W W30 1 0.417224 0.126116 0.499999 1 W W31 1 0.500000 0.250740 0.500000 1 W W32 1 0.583050 0.375241 0.500000 1 W W33 1 0.666421 0.499643 0.500000 1 W W34 1 0.750057 0.624610 0.499999 1 W W35 1 0.826016 0.752971 0.499999 1 W W36 1 0.910428 0.880837 0.499999 1 W W37 1 0.500000 0.001191 0.499999 1 W W38 1 0.582776 0.126116 0.499998 1 W W39 1 0.665947 0.250300 0.499998 1 W W40 1 0.749057 0.373674 0.499999 1 W W41 1 0.831968 0.496396 0.500001 1 W W42 1 0.915250 0.615609 0.500001 1 W W43 1 0.665210 0.001769 0.499997 1 W W44 1 0.748836 0.126176 0.499998 1 W W45 1 0.832744 0.249352 0.499998 1 W W46 1 0.916085 0.372451 0.500001 1 W W47 1 0.830606 0.002795 0.499998 1 W W48 1 0.916284 0.125310 0.500000 1 S S49 1 0.094552 0.799272 0.387993 1 S S50 1 0.171583 0.921101 0.388131 1 S S51 1 0.084776 0.534459 0.387991 1 S S52 1 0.165318 0.666829 0.391609 1 S S53 1 0.254995 0.793730 0.387943 1 S S54 1 0.335532 0.918486 0.388961 1 S S55 1 0.083625 0.289930 0.388906 1 S S56 1 0.167654 0.413789 0.388859 1 S S57 1 0.250338 0.540996 0.389351 1 S S58 1 0.333391 0.666592 0.389422 1 S S59 1 0.417863 0.792400 0.388997 1 S S60 1 0.500000 0.917942 0.388788 1 S S61 1 0.083927 0.042467 0.389316 1 S S62 1 0.167173 0.166634 0.388992 1 S S63 1 0.250637 0.290902 0.388924 1 S S64 1 0.333706 0.416427 0.389119 1 S S65 1 0.416733 0.541682 0.389317 1 S S66 1 0.500000 0.666697 0.389166 1 S S67 1 0.582137 0.792400 0.388998 1 S S68 1 0.664469 0.918486 0.388963 1 S S69 1 0.252064 0.043747 0.388650 1 S S70 1 0.334208 0.167551 0.388867 1 S S71 1 0.416977 0.292229 0.388985 1 S S72 1 0.500000 0.416973 0.389076 1 S S73 1 0.583267 0.541682 0.389318 1 S S74 1 0.666609 0.666592 0.389422 1 S S75 1 0.745004 0.793731 0.387944 1 S S76 1 0.828416 0.921101 0.388134 1 S S77 1 0.417463 0.043113 0.388844 1 S S78 1 0.500000 0.167779 0.388881 1 S S79 1 0.583024 0.292228 0.388986 1 S S80 1 0.666294 0.416427 0.389119 1 S S81 1 0.749662 0.540996 0.389351 1 S S82 1 0.834682 0.666828 0.391610 1 S S83 1 0.905448 0.799272 0.387993 1 S S84 1 -0.000001 0.917491 0.391245 1 S S85 1 0.582537 0.043113 0.388846 1 S S86 1 0.665792 0.167551 0.388869 1 S S87 1 0.749364 0.290904 0.388925 1 S S88 1 0.832346 0.413789 0.388859 1 S S89 1 0.915224 0.534459 0.387992 1 S S90 1 0.000000 0.650205 0.386291 1 S S91 1 0.747936 0.043746 0.388654 1 S S92 1 0.832827 0.166634 0.388995 1 S S93 1 0.916375 0.289930 0.388907 1 S S94 1 -0.000000 0.412691 0.388816 1 S S95 1 0.916073 0.042467 0.389318 1 S S96 1 -0.000000 0.166199 0.389061 1 S S97 1 0.094552 0.799273 0.612007 1 S S98 1 0.171583 0.921101 0.611864 1 S S99 1 0.084776 0.534459 0.612007 1 S S100 1 0.165318 0.666828 0.608390 1 S S101 1 0.254996 0.793731 0.612056 1 S S102 1 0.335531 0.918486 0.611037 1 S S103 1 0.083626 0.289930 0.611092 1 S S104 1 0.167655 0.413788 0.611140 1 S S105 1 0.250339 0.540997 0.610649 1 S S106 1 0.333391 0.666592 0.610578 1 S S107 1 0.417863 0.792400 0.611003 1 S S108 1 0.499999 0.917941 0.611212 1 S S109 1 0.083927 0.042467 0.610682 1 S S110 1 0.167173 0.166634 0.611005 1 S S111 1 0.250637 0.290903 0.611076 1 S S112 1 0.333705 0.416427 0.610880 1 S S113 1 0.416733 0.541682 0.610682 1 S S114 1 0.500000 0.666697 0.610833 1 S S115 1 0.582137 0.792399 0.611003 1 S S116 1 0.664468 0.918486 0.611039 1 S S117 1 0.252064 0.043746 0.611346 1 S S118 1 0.334208 0.167552 0.611133 1 S S119 1 0.416976 0.292228 0.611013 1 S S120 1 0.500000 0.416972 0.610924 1 S S121 1 0.583267 0.541682 0.610682 1 S S122 1 0.666608 0.666592 0.610577 1 S S123 1 0.745004 0.793730 0.612058 1 S S124 1 0.828416 0.921101 0.611868 1 S S125 1 0.417463 0.043113 0.611156 1 S S126 1 0.500000 0.167779 0.611121 1 S S127 1 0.583024 0.292229 0.611015 1 S S128 1 0.666294 0.416427 0.610881 1 S S129 1 0.749662 0.540997 0.610650 1 S S130 1 0.834682 0.666829 0.608390 1 S S131 1 0.905448 0.799272 0.612006 1 S S132 1 0.000000 0.917490 0.608754 1 S S133 1 0.582537 0.043113 0.611157 1 S S134 1 0.665792 0.167552 0.611136 1 S S135 1 0.749363 0.290905 0.611077 1 S S136 1 0.832346 0.413789 0.611142 1 S S137 1 0.915225 0.534459 0.612008 1 S S138 1 0.000000 0.650205 0.613708 1 S S139 1 0.747936 0.043746 0.611350 1 S S140 1 0.832827 0.166635 0.611008 1 S S141 1 0.916374 0.289930 0.611093 1 S S142 1 -0.000000 0.412692 0.611185 1 S S143 1 0.916073 0.042467 0.610684 1 S S144 1 0.000001 0.166199 0.610938 1