# generated using pymatgen data_TlW47S96 _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 TlW47S96 _chemical_formula_sum 'Tl1 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 Tl Tl1 1 -0.000000 0.749913 0.500000 1 W W2 1 0.089019 0.879507 0.500001 1 W W3 1 -0.000000 0.497078 0.500000 1 W W4 1 0.084934 0.618385 0.500000 1 W W5 1 0.173809 0.752051 0.500001 1 W W6 1 0.252580 0.876522 0.500002 1 W W7 1 0.000000 0.249491 0.500000 1 W W8 1 0.083740 0.373528 0.500000 1 W W9 1 0.167605 0.497791 0.500000 1 W W10 1 0.250554 0.624560 0.500001 1 W W11 1 0.335422 0.750353 0.500001 1 W W12 1 0.417616 0.875666 0.500001 1 W W13 1 0.000000 0.000660 0.500001 1 W W14 1 0.083624 0.125237 0.500001 1 W W15 1 0.167036 0.249656 0.500000 1 W W16 1 0.250700 0.374102 0.500000 1 W W17 1 0.333629 0.499494 0.500000 1 W W18 1 0.416947 0.624785 0.500000 1 W W19 1 0.500000 0.749965 0.500001 1 W W20 1 0.582384 0.875666 0.500001 1 W W21 1 0.168292 0.001796 0.500002 1 W W22 1 0.250720 0.125852 0.500001 1 W W23 1 0.333821 0.250083 0.500000 1 W W24 1 0.416887 0.374885 0.500000 1 W W25 1 0.500000 0.499718 0.500000 1 W W26 1 0.583053 0.624785 0.500000 1 W W27 1 0.664578 0.750353 0.500000 1 W W28 1 0.747420 0.876522 0.500001 1 W W29 1 0.334406 0.001188 0.500002 1 W W30 1 0.417018 0.125639 0.500001 1 W W31 1 0.500000 0.250277 0.500001 1 W W32 1 0.583113 0.374885 0.500000 1 W W33 1 0.666371 0.499494 0.500000 1 W W34 1 0.749446 0.624560 0.500000 1 W W35 1 0.826191 0.752051 0.500000 1 W W36 1 0.910981 0.879507 0.500001 1 W W37 1 0.500000 0.000795 0.500001 1 W W38 1 0.582982 0.125639 0.500001 1 W W39 1 0.666179 0.250083 0.500001 1 W W40 1 0.749300 0.374102 0.500000 1 W W41 1 0.832395 0.497791 0.500000 1 W W42 1 0.915066 0.618385 0.500000 1 W W43 1 0.665594 0.001188 0.500001 1 W W44 1 0.749280 0.125852 0.500001 1 W W45 1 0.832964 0.249656 0.500001 1 W W46 1 0.916260 0.373528 0.500000 1 W W47 1 0.831708 0.001796 0.500001 1 W W48 1 0.916376 0.125237 0.500001 1 S S49 1 0.094689 0.797446 0.386146 1 S S50 1 0.170531 0.919837 0.388074 1 S S51 1 0.084429 0.537036 0.388140 1 S S52 1 0.166319 0.666756 0.391098 1 S S53 1 0.254739 0.793184 0.388082 1 S S54 1 0.335139 0.917986 0.388997 1 S S55 1 0.083548 0.290717 0.389021 1 S S56 1 0.167402 0.414924 0.389044 1 S S57 1 0.250493 0.541109 0.389245 1 S S58 1 0.333807 0.666423 0.389246 1 S S59 1 0.417843 0.792119 0.388956 1 S S60 1 0.500000 0.917537 0.388869 1 S S61 1 0.083531 0.042195 0.389191 1 S S62 1 0.166979 0.166737 0.389046 1 S S63 1 0.250461 0.291147 0.389029 1 S S64 1 0.333693 0.416282 0.389100 1 S S65 1 0.416818 0.541374 0.389254 1 S S66 1 0.500000 0.666446 0.389104 1 S S67 1 0.582157 0.792119 0.388957 1 S S68 1 0.664861 0.917986 0.388997 1 S S69 1 0.251273 0.043075 0.388972 1 S S70 1 0.333913 0.167169 0.388952 1 S S71 1 0.416894 0.291799 0.389028 1 S S72 1 0.500000 0.416556 0.389073 1 S S73 1 0.583182 0.541374 0.389254 1 S S74 1 0.666193 0.666423 0.389246 1 S S75 1 0.745261 0.793184 0.388082 1 S S76 1 0.829469 0.919837 0.388074 1 S S77 1 0.417223 0.042594 0.388899 1 S S78 1 0.500000 0.167231 0.388966 1 S S79 1 0.583106 0.291799 0.389028 1 S S80 1 0.666307 0.416282 0.389101 1 S S81 1 0.749507 0.541109 0.389245 1 S S82 1 0.833681 0.666756 0.391099 1 S S83 1 0.905311 0.797446 0.386146 1 S S84 1 -0.000000 0.916408 0.391070 1 S S85 1 0.582777 0.042594 0.388899 1 S S86 1 0.666087 0.167169 0.388952 1 S S87 1 0.749539 0.291147 0.389029 1 S S88 1 0.832598 0.414924 0.389045 1 S S89 1 0.915571 0.537036 0.388140 1 S S90 1 -0.000000 0.655110 0.386199 1 S S91 1 0.748727 0.043075 0.388972 1 S S92 1 0.833021 0.166737 0.389046 1 S S93 1 0.916452 0.290717 0.389021 1 S S94 1 -0.000000 0.414361 0.389089 1 S S95 1 0.916469 0.042195 0.389191 1 S S96 1 -0.000000 0.166513 0.389194 1 S S97 1 0.094689 0.797446 0.613853 1 S S98 1 0.170531 0.919837 0.611924 1 S S99 1 0.084429 0.537036 0.611860 1 S S100 1 0.166319 0.666756 0.608901 1 S S101 1 0.254739 0.793184 0.611917 1 S S102 1 0.335139 0.917986 0.611002 1 S S103 1 0.083548 0.290717 0.610978 1 S S104 1 0.167402 0.414924 0.610955 1 S S105 1 0.250493 0.541109 0.610755 1 S S106 1 0.333807 0.666423 0.610754 1 S S107 1 0.417843 0.792119 0.611043 1 S S108 1 0.500000 0.917537 0.611130 1 S S109 1 0.083531 0.042195 0.610808 1 S S110 1 0.166979 0.166737 0.610953 1 S S111 1 0.250461 0.291147 0.610970 1 S S112 1 0.333693 0.416282 0.610899 1 S S113 1 0.416818 0.541374 0.610746 1 S S114 1 0.500000 0.666446 0.610896 1 S S115 1 0.582157 0.792119 0.611043 1 S S116 1 0.664861 0.917986 0.611002 1 S S117 1 0.251273 0.043075 0.611027 1 S S118 1 0.333913 0.167169 0.611047 1 S S119 1 0.416894 0.291799 0.610972 1 S S120 1 0.500000 0.416556 0.610927 1 S S121 1 0.583182 0.541374 0.610746 1 S S122 1 0.666193 0.666423 0.610754 1 S S123 1 0.745261 0.793184 0.611917 1 S S124 1 0.829469 0.919837 0.611925 1 S S125 1 0.417223 0.042594 0.611099 1 S S126 1 0.500000 0.167231 0.611033 1 S S127 1 0.583106 0.291799 0.610972 1 S S128 1 0.666307 0.416282 0.610900 1 S S129 1 0.749507 0.541109 0.610755 1 S S130 1 0.833681 0.666756 0.608901 1 S S131 1 0.905311 0.797446 0.613853 1 S S132 1 0.000000 0.916408 0.608929 1 S S133 1 0.582777 0.042594 0.611100 1 S S134 1 0.666087 0.167169 0.611047 1 S S135 1 0.749539 0.291147 0.610970 1 S S136 1 0.832598 0.414924 0.610955 1 S S137 1 0.915571 0.537036 0.611860 1 S S138 1 0.000000 0.655110 0.613801 1 S S139 1 0.748727 0.043075 0.611027 1 S S140 1 0.833021 0.166737 0.610953 1 S S141 1 0.916452 0.290717 0.610978 1 S S142 1 0.000000 0.414361 0.610911 1 S S143 1 0.916469 0.042195 0.610808 1 S S144 1 0.000000 0.166513 0.610805 1