# 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 0.749649 0.499999 1 W W2 1 0.089529 0.879429 0.499997 1 W W3 1 0.000000 0.495188 0.499990 1 W W4 1 0.084450 0.617475 0.499996 1 W W5 1 0.173934 0.752665 0.499996 1 W W6 1 0.253923 0.877397 0.499992 1 W W7 1 -0.000000 0.247817 0.499995 1 W W8 1 0.085692 0.372955 0.499995 1 W W9 1 0.166548 0.496410 0.499993 1 W W10 1 0.249716 0.624996 0.499993 1 W W11 1 0.335890 0.750866 0.499992 1 W W12 1 0.419005 0.876816 0.499994 1 W W13 1 0.000000 -0.000299 0.499998 1 W W14 1 0.083542 0.125158 0.499996 1 W W15 1 0.167381 0.248903 0.499992 1 W W16 1 0.249333 0.374315 0.499995 1 W W17 1 0.333362 0.499786 0.499991 1 W W18 1 0.416071 0.625648 0.499992 1 W W19 1 0.500000 0.750706 0.499992 1 W W20 1 0.580995 0.876816 0.499999 1 W W21 1 0.169771 0.001711 0.499992 1 W W22 1 0.252707 0.126215 0.499993 1 W W23 1 0.334993 0.248226 0.499994 1 W W24 1 0.416666 0.375041 0.499994 1 W W25 1 0.500000 0.498819 0.499993 1 W W26 1 0.583929 0.625648 0.499991 1 W W27 1 0.664111 0.750866 0.499995 1 W W28 1 0.746077 0.877397 0.499999 1 W W29 1 0.335290 0.002085 0.499993 1 W W30 1 0.412617 0.129193 0.499997 1 W W31 1 0.500000 0.250845 0.499993 1 W W32 1 0.583333 0.375040 0.499993 1 W W33 1 0.666638 0.499786 0.499989 1 W W34 1 0.750285 0.624996 0.499992 1 W W35 1 0.826066 0.752665 0.499998 1 W W36 1 0.910471 0.879429 0.499998 1 W W37 1 0.500000 -0.003182 0.500000 1 W W38 1 0.587381 0.129191 0.500001 1 W W39 1 0.665007 0.248229 0.499997 1 W W40 1 0.750666 0.374315 0.499992 1 W W41 1 0.833453 0.496411 0.499990 1 W W42 1 0.915550 0.617475 0.499995 1 W W43 1 0.664710 0.002085 0.500002 1 W W44 1 0.747294 0.126215 0.500000 1 W W45 1 0.832619 0.248902 0.499995 1 W W46 1 0.914308 0.372955 0.499993 1 W W47 1 0.830229 0.001710 0.500001 1 W W48 1 0.916458 0.125158 0.499997 1 S S49 1 0.098284 0.799238 0.381691 1 S S50 1 0.171416 0.919809 0.388260 1 S S51 1 0.083658 0.536001 0.388092 1 S S52 1 0.165350 0.667130 0.392034 1 S S53 1 0.255210 0.793922 0.388361 1 S S54 1 0.335940 0.919059 0.388445 1 S S55 1 0.083637 0.289800 0.389413 1 S S56 1 0.167365 0.414757 0.387177 1 S S57 1 0.249701 0.541018 0.389632 1 S S58 1 0.333041 0.666855 0.388974 1 S S59 1 0.417991 0.792994 0.388989 1 S S60 1 0.500000 0.916460 0.385087 1 S S61 1 0.083971 0.041676 0.389778 1 S S62 1 0.167790 0.166162 0.388986 1 S S63 1 0.251206 0.290437 0.389363 1 S S64 1 0.332819 0.416343 0.389220 1 S S65 1 0.416802 0.541763 0.389787 1 S S66 1 0.499999 0.666922 0.389573 1 S S67 1 0.582009 0.792993 0.388989 1 S S68 1 0.664060 0.919059 0.388443 1 S S69 1 0.252213 0.042981 0.388395 1 S S70 1 0.332280 0.168101 0.384057 1 S S71 1 0.417387 0.292285 0.388179 1 S S72 1 0.500000 0.415831 0.388617 1 S S73 1 0.583198 0.541763 0.389787 1 S S74 1 0.666959 0.666855 0.388973 1 S S75 1 0.744789 0.793923 0.388360 1 S S76 1 0.828584 0.919810 0.388258 1 S S77 1 0.418728 0.044263 0.390746 1 S S78 1 0.500000 0.167163 0.389901 1 S S79 1 0.582613 0.292284 0.388178 1 S S80 1 0.667181 0.416343 0.389218 1 S S81 1 0.750299 0.541018 0.389633 1 S S82 1 0.834650 0.667130 0.392035 1 S S83 1 0.901716 0.799238 0.381691 1 S S84 1 0.000000 0.915635 0.391746 1 S S85 1 0.581273 0.044263 0.390746 1 S S86 1 0.667718 0.168101 0.384061 1 S S87 1 0.748796 0.290437 0.389359 1 S S88 1 0.832635 0.414758 0.387176 1 S S89 1 0.916342 0.536001 0.388091 1 S S90 1 0.000000 0.650948 0.381692 1 S S91 1 0.747786 0.042981 0.388394 1 S S92 1 0.832210 0.166161 0.388985 1 S S93 1 0.916363 0.289800 0.389412 1 S S94 1 0.000001 0.412357 0.389323 1 S S95 1 0.916030 0.041676 0.389778 1 S S96 1 0.000000 0.165449 0.388511 1 S S97 1 0.098284 0.799237 0.618309 1 S S98 1 0.171416 0.919810 0.611744 1 S S99 1 0.083658 0.536003 0.611916 1 S S100 1 0.165349 0.667131 0.607970 1 S S101 1 0.255210 0.793923 0.611645 1 S S102 1 0.335939 0.919060 0.611562 1 S S103 1 0.083637 0.289799 0.610595 1 S S104 1 0.167365 0.414758 0.612833 1 S S105 1 0.249700 0.541017 0.610376 1 S S106 1 0.333040 0.666856 0.611035 1 S S107 1 0.417991 0.792993 0.611023 1 S S108 1 0.500000 0.916462 0.614922 1 S S109 1 0.083971 0.041676 0.610224 1 S S110 1 0.167790 0.166161 0.611019 1 S S111 1 0.251206 0.290436 0.610646 1 S S112 1 0.332821 0.416342 0.610790 1 S S113 1 0.416802 0.541763 0.610224 1 S S114 1 0.500001 0.666921 0.610441 1 S S115 1 0.582010 0.792993 0.611021 1 S S116 1 0.664060 0.919060 0.611561 1 S S117 1 0.252214 0.042980 0.611607 1 S S118 1 0.332281 0.168100 0.615944 1 S S119 1 0.417387 0.292284 0.611825 1 S S120 1 0.500000 0.415831 0.611389 1 S S121 1 0.583198 0.541762 0.610222 1 S S122 1 0.666959 0.666855 0.611036 1 S S123 1 0.744790 0.793923 0.611644 1 S S124 1 0.828585 0.919810 0.611742 1 S S125 1 0.418727 0.044264 0.609255 1 S S126 1 0.499999 0.167163 0.610099 1 S S127 1 0.582613 0.292284 0.611824 1 S S128 1 0.667179 0.416342 0.610787 1 S S129 1 0.750300 0.541018 0.610375 1 S S130 1 0.834652 0.667131 0.607970 1 S S131 1 0.901716 0.799238 0.618309 1 S S132 1 -0.000000 0.915635 0.608254 1 S S133 1 0.581272 0.044263 0.609255 1 S S134 1 0.667719 0.168101 0.615942 1 S S135 1 0.748795 0.290437 0.610644 1 S S136 1 0.832635 0.414758 0.612831 1 S S137 1 0.916343 0.536003 0.611916 1 S S138 1 0.000000 0.650949 0.618308 1 S S139 1 0.747787 0.042981 0.611607 1 S S140 1 0.832210 0.166161 0.611019 1 S S141 1 0.916362 0.289799 0.610594 1 S S142 1 0.000000 0.412357 0.610685 1 S S143 1 0.916029 0.041676 0.610223 1 S S144 1 -0.000001 0.165449 0.611490 1