# generated using pymatgen data_W47S96Br _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 W47S96Br _chemical_formula_sum 'W47 S96 Br1' _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 0.090193 0.880541 0.500001 1 W W2 1 -0.000000 0.495219 0.499998 1 W W3 1 0.083682 0.618186 0.500000 1 W W4 1 0.173155 0.751891 0.500001 1 W W5 1 0.253127 0.876989 0.500003 1 W W6 1 -0.000000 0.247924 0.500000 1 W W7 1 0.083411 0.372090 0.500000 1 W W8 1 0.166300 0.497064 0.500001 1 W W9 1 0.248852 0.625113 0.500001 1 W W10 1 0.334482 0.751577 0.500003 1 W W11 1 0.417759 0.876266 0.500004 1 W W12 1 0.000000 -0.000847 0.500002 1 W W13 1 0.083623 0.123963 0.500003 1 W W14 1 0.167061 0.248594 0.500003 1 W W15 1 0.250238 0.373686 0.500003 1 W W16 1 0.333051 0.500014 0.500002 1 W W17 1 0.416459 0.625721 0.500001 1 W W18 1 0.500000 0.750986 0.500001 1 W W19 1 0.582241 0.876266 0.500001 1 W W20 1 0.169263 0.000232 0.500005 1 W W21 1 0.251348 0.125527 0.500006 1 W W22 1 0.333784 0.250095 0.500005 1 W W23 1 0.416663 0.375505 0.500002 1 W W24 1 0.500000 0.500716 0.499999 1 W W25 1 0.583541 0.625721 0.499998 1 W W26 1 0.665517 0.751577 0.499998 1 W W27 1 0.746873 0.876989 0.499999 1 W W28 1 0.334925 0.001390 0.500007 1 W W29 1 0.417159 0.126096 0.500006 1 W W30 1 0.500000 0.250810 0.500002 1 W W31 1 0.583337 0.375505 0.499998 1 W W32 1 0.666949 0.500014 0.499996 1 W W33 1 0.751148 0.625113 0.499998 1 W W34 1 0.826845 0.751891 0.500000 1 W W35 1 0.909807 0.880541 0.500000 1 W W36 1 0.500000 0.001251 0.500005 1 W W37 1 0.582841 0.126096 0.500004 1 W W38 1 0.666216 0.250095 0.499999 1 W W39 1 0.749762 0.373686 0.499995 1 W W40 1 0.833700 0.497064 0.499996 1 W W41 1 0.916318 0.618186 0.499999 1 W W42 1 0.665076 0.001390 0.500003 1 W W43 1 0.748652 0.125527 0.500001 1 W W44 1 0.832939 0.248594 0.499998 1 W W45 1 0.916589 0.372090 0.499997 1 W W46 1 0.830737 0.000232 0.500001 1 W W47 1 0.916377 0.123963 0.500001 1 S S48 1 0.093580 0.797763 0.385945 1 S S49 1 0.171561 0.918959 0.386795 1 S S50 1 0.083189 0.536584 0.388143 1 S S51 1 0.164539 0.667121 0.391492 1 S S52 1 0.253343 0.793783 0.387701 1 S S53 1 0.335623 0.918350 0.388665 1 S S54 1 0.083458 0.289305 0.389074 1 S S55 1 0.166690 0.414260 0.389164 1 S S56 1 0.249312 0.541265 0.389672 1 S S57 1 0.332718 0.667172 0.389671 1 S S58 1 0.417386 0.792760 0.389073 1 S S59 1 0.500000 0.918049 0.388791 1 S S60 1 0.083861 0.040911 0.389345 1 S S61 1 0.167079 0.165600 0.389285 1 S S62 1 0.250184 0.290732 0.389139 1 S S63 1 0.333092 0.416680 0.389422 1 S S64 1 0.416333 0.542306 0.389603 1 S S65 1 0.500000 0.667413 0.389533 1 S S66 1 0.582615 0.792760 0.389074 1 S S67 1 0.664377 0.918350 0.388667 1 S S68 1 0.251537 0.042611 0.389112 1 S S69 1 0.334100 0.167294 0.388888 1 S S70 1 0.416750 0.292372 0.389243 1 S S71 1 0.500000 0.417428 0.389432 1 S S72 1 0.583667 0.542306 0.389604 1 S S73 1 0.667282 0.667172 0.389672 1 S S74 1 0.746657 0.793783 0.387703 1 S S75 1 0.828438 0.918959 0.386797 1 S S76 1 0.417383 0.043037 0.388870 1 S S77 1 0.500000 0.167796 0.389018 1 S S78 1 0.583250 0.292372 0.389244 1 S S79 1 0.666908 0.416680 0.389425 1 S S80 1 0.750688 0.541265 0.389674 1 S S81 1 0.835461 0.667121 0.391492 1 S S82 1 0.906420 0.797763 0.385945 1 S S83 1 -0.000000 0.915251 0.391519 1 S S84 1 0.582617 0.043037 0.388871 1 S S85 1 0.665900 0.167294 0.388890 1 S S86 1 0.749816 0.290732 0.389142 1 S S87 1 0.833309 0.414260 0.389167 1 S S88 1 0.916811 0.536584 0.388144 1 S S89 1 0.000000 0.656300 0.388152 1 S S90 1 0.748463 0.042611 0.389114 1 S S91 1 0.832921 0.165600 0.389287 1 S S92 1 0.916542 0.289305 0.389076 1 S S93 1 -0.000000 0.412803 0.388665 1 S S94 1 0.916139 0.040911 0.389345 1 S S95 1 -0.000000 0.164950 0.389277 1 S S96 1 0.093580 0.797763 0.614055 1 S S97 1 0.171562 0.918959 0.613201 1 S S98 1 0.083189 0.536584 0.611857 1 S S99 1 0.164539 0.667121 0.608508 1 S S100 1 0.253343 0.793783 0.612296 1 S S101 1 0.335623 0.918350 0.611329 1 S S102 1 0.083458 0.289305 0.610924 1 S S103 1 0.166691 0.414260 0.610834 1 S S104 1 0.249312 0.541265 0.610328 1 S S105 1 0.332718 0.667172 0.610328 1 S S106 1 0.417386 0.792759 0.610926 1 S S107 1 0.500000 0.918049 0.611205 1 S S108 1 0.083861 0.040911 0.610653 1 S S109 1 0.167079 0.165600 0.610711 1 S S110 1 0.250184 0.290732 0.610858 1 S S111 1 0.333092 0.416680 0.610576 1 S S112 1 0.416333 0.542306 0.610397 1 S S113 1 0.500000 0.667413 0.610467 1 S S114 1 0.582614 0.792760 0.610925 1 S S115 1 0.664377 0.918350 0.611331 1 S S116 1 0.251537 0.042611 0.610883 1 S S117 1 0.334100 0.167294 0.611107 1 S S118 1 0.416750 0.292371 0.610755 1 S S119 1 0.500000 0.417428 0.610569 1 S S120 1 0.583667 0.542306 0.610398 1 S S121 1 0.667282 0.667172 0.610329 1 S S122 1 0.746657 0.793783 0.612297 1 S S123 1 0.828438 0.918959 0.613202 1 S S124 1 0.417382 0.043036 0.611124 1 S S125 1 0.500000 0.167796 0.610978 1 S S126 1 0.583250 0.292371 0.610757 1 S S127 1 0.666908 0.416680 0.610579 1 S S128 1 0.750688 0.541265 0.610329 1 S S129 1 0.835461 0.667121 0.608508 1 S S130 1 0.906420 0.797763 0.614055 1 S S131 1 0.000000 0.915252 0.608481 1 S S132 1 0.582618 0.043036 0.611125 1 S S133 1 0.665900 0.167294 0.611109 1 S S134 1 0.749816 0.290731 0.610861 1 S S135 1 0.833310 0.414261 0.610836 1 S S136 1 0.916811 0.536584 0.611858 1 S S137 1 -0.000000 0.656300 0.611848 1 S S138 1 0.748463 0.042611 0.610884 1 S S139 1 0.832921 0.165600 0.610713 1 S S140 1 0.916542 0.289305 0.610926 1 S S141 1 0.000000 0.412803 0.611337 1 S S142 1 0.916139 0.040911 0.610653 1 S S143 1 0.000000 0.164950 0.610721 1 Br Br144 1 -0.000000 0.757463 0.500000 1