# generated using pymatgen data_W47S96I _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 W47S96I _chemical_formula_sum 'W47 S96 I1' _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 W W1 1 0.086848 0.877878 0.499998 1 W W2 1 0.000000 0.497648 0.499995 1 W W3 1 0.083999 0.621030 0.499999 1 W W4 1 0.172089 0.750487 0.499999 1 W W5 1 0.251872 0.875990 0.499998 1 W W6 1 -0.000000 0.249390 0.499996 1 W W7 1 0.083529 0.373775 0.499994 1 W W8 1 0.167179 0.498283 0.499996 1 W W9 1 0.250249 0.624524 0.499997 1 W W10 1 0.334700 0.750171 0.499998 1 W W11 1 0.417307 0.875364 0.500001 1 W W12 1 -0.000000 0.000267 0.499999 1 W W13 1 0.083471 0.124956 0.499999 1 W W14 1 0.166871 0.249582 0.499997 1 W W15 1 0.250318 0.374308 0.499997 1 W W16 1 0.333505 0.499668 0.499995 1 W W17 1 0.416840 0.624829 0.499997 1 W W18 1 0.500000 0.749962 0.500000 1 W W19 1 0.582693 0.875364 0.500000 1 W W20 1 0.167671 0.001040 0.500001 1 W W21 1 0.250419 0.125406 0.500002 1 W W22 1 0.333584 0.250014 0.499998 1 W W23 1 0.416774 0.374951 0.499996 1 W W24 1 0.500000 0.499871 0.499995 1 W W25 1 0.583160 0.624829 0.499997 1 W W26 1 0.665300 0.750171 0.500000 1 W W27 1 0.748128 0.875990 0.499997 1 W W28 1 0.334053 0.000703 0.500004 1 W W29 1 0.416891 0.125397 0.500002 1 W W30 1 0.500000 0.250186 0.499999 1 W W31 1 0.583226 0.374951 0.499996 1 W W32 1 0.666496 0.499668 0.499997 1 W W33 1 0.749751 0.624524 0.499999 1 W W34 1 0.827911 0.750486 0.500000 1 W W35 1 0.913152 0.877879 0.499998 1 W W36 1 0.500000 0.000451 0.500004 1 W W37 1 0.583108 0.125397 0.500001 1 W W38 1 0.666415 0.250014 0.499997 1 W W39 1 0.749683 0.374308 0.499996 1 W W40 1 0.832821 0.498283 0.499997 1 W W41 1 0.916000 0.621030 0.500000 1 W W42 1 0.665947 0.000703 0.500002 1 W W43 1 0.749580 0.125406 0.500000 1 W W44 1 0.833129 0.249582 0.499996 1 W W45 1 0.916471 0.373775 0.499994 1 W W46 1 0.832329 0.001040 0.500000 1 W W47 1 0.916529 0.124956 0.499999 1 S S48 1 0.094387 0.796438 0.382661 1 S S49 1 0.169197 0.918512 0.388687 1 S S50 1 0.083824 0.538547 0.388757 1 S S51 1 0.166518 0.666360 0.390318 1 S S52 1 0.253217 0.792688 0.388400 1 S S53 1 0.334664 0.917526 0.389001 1 S S54 1 0.083432 0.290804 0.389105 1 S S55 1 0.166990 0.415329 0.389068 1 S S56 1 0.250195 0.541095 0.389299 1 S S57 1 0.333602 0.666405 0.389299 1 S S58 1 0.417425 0.791891 0.389066 1 S S59 1 0.500000 0.917173 0.389000 1 S S60 1 0.083420 0.041810 0.389221 1 S S61 1 0.166829 0.166530 0.389130 1 S S62 1 0.250207 0.291231 0.389106 1 S S63 1 0.333461 0.416405 0.389206 1 S S64 1 0.416727 0.541499 0.389244 1 S S65 1 0.500000 0.666530 0.389193 1 S S66 1 0.582576 0.791891 0.389067 1 S S67 1 0.665336 0.917526 0.389003 1 S S68 1 0.250809 0.042430 0.389073 1 S S69 1 0.333657 0.166939 0.389094 1 S S70 1 0.416762 0.291772 0.389141 1 S S71 1 0.500000 0.416637 0.389174 1 S S72 1 0.583274 0.541499 0.389245 1 S S73 1 0.666398 0.666405 0.389299 1 S S74 1 0.746783 0.792688 0.388400 1 S S75 1 0.830802 0.918512 0.388688 1 S S76 1 0.417035 0.042247 0.389044 1 S S77 1 0.500000 0.167035 0.389076 1 S S78 1 0.583238 0.291772 0.389141 1 S S79 1 0.666539 0.416405 0.389207 1 S S80 1 0.749805 0.541095 0.389300 1 S S81 1 0.833482 0.666359 0.390319 1 S S82 1 0.905613 0.796438 0.382659 1 S S83 1 -0.000000 0.916452 0.389885 1 S S84 1 0.582965 0.042247 0.389045 1 S S85 1 0.666342 0.166939 0.389095 1 S S86 1 0.749793 0.291231 0.389106 1 S S87 1 0.833010 0.415329 0.389067 1 S S88 1 0.916176 0.538548 0.388757 1 S S89 1 0.000000 0.659583 0.388467 1 S S90 1 0.749190 0.042430 0.389074 1 S S91 1 0.833170 0.166529 0.389130 1 S S92 1 0.916568 0.290804 0.389105 1 S S93 1 -0.000000 0.414825 0.389007 1 S S94 1 0.916579 0.041810 0.389221 1 S S95 1 -0.000000 0.166304 0.389164 1 S S96 1 0.094387 0.796438 0.617339 1 S S97 1 0.169198 0.918512 0.611308 1 S S98 1 0.083825 0.538548 0.611245 1 S S99 1 0.166517 0.666360 0.609682 1 S S100 1 0.253217 0.792688 0.611599 1 S S101 1 0.334664 0.917526 0.610995 1 S S102 1 0.083431 0.290805 0.610902 1 S S103 1 0.166990 0.415330 0.610937 1 S S104 1 0.250196 0.541095 0.610705 1 S S105 1 0.333601 0.666406 0.610706 1 S S106 1 0.417423 0.791891 0.610936 1 S S107 1 0.500000 0.917174 0.610996 1 S S108 1 0.083421 0.041810 0.610781 1 S S109 1 0.166830 0.166529 0.610874 1 S S110 1 0.250207 0.291231 0.610898 1 S S111 1 0.333462 0.416404 0.610798 1 S S112 1 0.416726 0.541498 0.610760 1 S S113 1 0.500000 0.666530 0.610811 1 S S114 1 0.582577 0.791892 0.610936 1 S S115 1 0.665336 0.917526 0.610995 1 S S116 1 0.250810 0.042429 0.610924 1 S S117 1 0.333658 0.166938 0.610904 1 S S118 1 0.416763 0.291772 0.610860 1 S S119 1 0.500000 0.416636 0.610830 1 S S120 1 0.583274 0.541499 0.610761 1 S S121 1 0.666399 0.666406 0.610707 1 S S122 1 0.746784 0.792688 0.611599 1 S S123 1 0.830802 0.918512 0.611309 1 S S124 1 0.417035 0.042246 0.610952 1 S S125 1 0.500000 0.167034 0.610924 1 S S126 1 0.583237 0.291772 0.610860 1 S S127 1 0.666538 0.416404 0.610797 1 S S128 1 0.749806 0.541096 0.610706 1 S S129 1 0.833483 0.666360 0.609682 1 S S130 1 0.905613 0.796439 0.617341 1 S S131 1 0.000000 0.916452 0.610114 1 S S132 1 0.582965 0.042246 0.610952 1 S S133 1 0.666342 0.166938 0.610905 1 S S134 1 0.749793 0.291231 0.610898 1 S S135 1 0.833010 0.415330 0.610937 1 S S136 1 0.916176 0.538549 0.611245 1 S S137 1 0.000001 0.659583 0.611530 1 S S138 1 0.749190 0.042429 0.610924 1 S S139 1 0.833170 0.166529 0.610874 1 S S140 1 0.916569 0.290805 0.610902 1 S S141 1 0.000000 0.414824 0.610998 1 S S142 1 0.916579 0.041810 0.610781 1 S S143 1 0.000000 0.166304 0.610843 1 I I144 1 -0.000003 0.760631 0.500000 1