# 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 0.086146 0.878209 0.499997 1 W W2 1 0.000000 0.493959 0.500001 1 W W3 1 0.078182 0.619478 0.500000 1 W W4 1 0.170279 0.755756 0.500000 1 W W5 1 0.252665 0.877339 0.500002 1 W W6 1 0.000000 0.248815 0.499998 1 W W7 1 0.083609 0.372634 0.500000 1 W W8 1 0.168269 0.497131 0.500001 1 W W9 1 0.248027 0.626063 0.500000 1 W W10 1 0.334812 0.751617 0.500000 1 W W11 1 0.417509 0.876688 0.500004 1 W W12 1 -0.000000 0.000438 0.499996 1 W W13 1 0.083625 0.125016 0.499998 1 W W14 1 0.167291 0.249385 0.499997 1 W W15 1 0.250632 0.374237 0.499999 1 W W16 1 0.333008 0.500915 0.499999 1 W W17 1 0.416236 0.626059 0.499998 1 W W18 1 0.500000 0.751191 0.500000 1 W W19 1 0.582491 0.876688 0.500004 1 W W20 1 0.168644 0.002026 0.499999 1 W W21 1 0.250952 0.125895 0.500000 1 W W22 1 0.333877 0.250590 0.499999 1 W W23 1 0.416789 0.376002 0.499998 1 W W24 1 0.500000 0.501067 0.499998 1 W W25 1 0.583764 0.626059 0.499999 1 W W26 1 0.665188 0.751617 0.500000 1 W W27 1 0.747334 0.877339 0.500002 1 W W28 1 0.334510 0.001820 0.500003 1 W W29 1 0.417135 0.126363 0.500002 1 W W30 1 0.500000 0.251198 0.500003 1 W W31 1 0.583211 0.376002 0.500000 1 W W32 1 0.666992 0.500915 0.500001 1 W W33 1 0.751973 0.626063 0.500001 1 W W34 1 0.829721 0.755756 0.500000 1 W W35 1 0.913854 0.878209 0.499997 1 W W36 1 0.500000 0.001573 0.500005 1 W W37 1 0.582866 0.126362 0.500003 1 W W38 1 0.666123 0.250590 0.500003 1 W W39 1 0.749368 0.374236 0.500002 1 W W40 1 0.831731 0.497131 0.500002 1 W W41 1 0.921818 0.619478 0.500001 1 W W42 1 0.665490 0.001819 0.500004 1 W W43 1 0.749048 0.125895 0.500003 1 W W44 1 0.832709 0.249385 0.500000 1 W W45 1 0.916391 0.372634 0.500002 1 W W46 1 0.831356 0.002026 0.500000 1 W W47 1 0.916375 0.125016 0.499999 1 S S48 1 0.090100 0.796785 0.389810 1 S S49 1 0.169394 0.919495 0.389073 1 S S50 1 0.084012 0.536022 0.390326 1 S S51 1 0.162290 0.669125 0.392794 1 S S52 1 0.253671 0.794420 0.388287 1 S S53 1 0.335017 0.918776 0.388794 1 S S54 1 0.083648 0.289956 0.389038 1 S S55 1 0.167221 0.414534 0.388981 1 S S56 1 0.249425 0.542643 0.389339 1 S S57 1 0.332142 0.667602 0.389858 1 S S58 1 0.417547 0.793132 0.389060 1 S S59 1 0.500000 0.918363 0.388853 1 S S60 1 0.083711 0.042009 0.389361 1 S S61 1 0.167074 0.166491 0.389126 1 S S62 1 0.250507 0.291324 0.389017 1 S S63 1 0.333367 0.417430 0.389408 1 S S64 1 0.416428 0.542738 0.389471 1 S S65 1 0.500000 0.667558 0.389462 1 S S66 1 0.582453 0.793132 0.389060 1 S S67 1 0.664982 0.918776 0.388794 1 S S68 1 0.251372 0.043205 0.388763 1 S S69 1 0.333949 0.167629 0.389010 1 S S70 1 0.416838 0.292779 0.389188 1 S S71 1 0.500000 0.417825 0.389265 1 S S72 1 0.583572 0.542738 0.389471 1 S S73 1 0.667858 0.667602 0.389858 1 S S74 1 0.746330 0.794420 0.388287 1 S S75 1 0.830606 0.919495 0.389073 1 S S76 1 0.417275 0.043311 0.388924 1 S S77 1 0.500000 0.168108 0.389006 1 S S78 1 0.583162 0.292779 0.389188 1 S S79 1 0.666632 0.417430 0.389408 1 S S80 1 0.750575 0.542643 0.389338 1 S S81 1 0.837710 0.669125 0.392795 1 S S82 1 0.909900 0.796785 0.389810 1 S S83 1 -0.000000 0.917035 0.390163 1 S S84 1 0.582725 0.043312 0.388924 1 S S85 1 0.666051 0.167629 0.389010 1 S S86 1 0.749493 0.291324 0.389015 1 S S87 1 0.832779 0.414534 0.388979 1 S S88 1 0.915989 0.536022 0.390326 1 S S89 1 -0.000000 0.637499 0.362859 1 S S90 1 0.748628 0.043205 0.388763 1 S S91 1 0.832926 0.166491 0.389125 1 S S92 1 0.916353 0.289956 0.389036 1 S S93 1 0.000000 0.412438 0.387959 1 S S94 1 0.916289 0.042009 0.389361 1 S S95 1 -0.000000 0.166001 0.389097 1 S S96 1 0.090099 0.796786 0.610188 1 S S97 1 0.169393 0.919494 0.610926 1 S S98 1 0.084011 0.536022 0.609672 1 S S99 1 0.162291 0.669125 0.607204 1 S S100 1 0.253670 0.794420 0.611711 1 S S101 1 0.335017 0.918776 0.611202 1 S S102 1 0.083649 0.289957 0.610967 1 S S103 1 0.167222 0.414535 0.611021 1 S S104 1 0.249425 0.542644 0.610660 1 S S105 1 0.332142 0.667602 0.610140 1 S S106 1 0.417547 0.793132 0.610938 1 S S107 1 0.500000 0.918363 0.611143 1 S S108 1 0.083711 0.042008 0.610644 1 S S109 1 0.167075 0.166492 0.610879 1 S S110 1 0.250508 0.291324 0.610985 1 S S111 1 0.333368 0.417430 0.610591 1 S S112 1 0.416429 0.542738 0.610526 1 S S113 1 0.500000 0.667558 0.610534 1 S S114 1 0.582453 0.793132 0.610938 1 S S115 1 0.664982 0.918776 0.611203 1 S S116 1 0.251373 0.043205 0.611239 1 S S117 1 0.333949 0.167630 0.610991 1 S S118 1 0.416837 0.292780 0.610811 1 S S119 1 0.500000 0.417825 0.610731 1 S S120 1 0.583572 0.542737 0.610526 1 S S121 1 0.667858 0.667602 0.610140 1 S S122 1 0.746330 0.794420 0.611711 1 S S123 1 0.830607 0.919494 0.610926 1 S S124 1 0.417276 0.043311 0.611077 1 S S125 1 0.500000 0.168108 0.610995 1 S S126 1 0.583163 0.292779 0.610811 1 S S127 1 0.666633 0.417430 0.610590 1 S S128 1 0.750575 0.542643 0.610659 1 S S129 1 0.837710 0.669125 0.607204 1 S S130 1 0.909901 0.796786 0.610188 1 S S131 1 0.000000 0.917033 0.609835 1 S S132 1 0.582724 0.043311 0.611077 1 S S133 1 0.666051 0.167630 0.610990 1 S S134 1 0.749493 0.291325 0.610982 1 S S135 1 0.832778 0.414534 0.611019 1 S S136 1 0.915989 0.536022 0.609672 1 S S137 1 -0.000000 0.637498 0.637140 1 S S138 1 0.748627 0.043205 0.611238 1 S S139 1 0.832925 0.166492 0.610878 1 S S140 1 0.916351 0.289957 0.610966 1 S S141 1 -0.000000 0.412440 0.612041 1 S S142 1 0.916289 0.042008 0.610643 1 S S143 1 -0.000000 0.166001 0.610911 1 Br Br144 1 -0.000000 0.718065 0.500000 1