# generated using pymatgen data_BaW47S96 _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 BaW47S96 _chemical_formula_sum 'Ba1 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 Ba Ba1 1 0.000006 0.746873 0.500000 1 W W2 1 0.091743 0.881473 0.499999 1 W W3 1 -0.000001 0.492402 0.500001 1 W W4 1 0.084184 0.612514 0.500000 1 W W5 1 0.176318 0.755231 0.499999 1 W W6 1 0.255314 0.878458 0.499998 1 W W7 1 -0.000000 0.248382 0.499999 1 W W8 1 0.084086 0.371269 0.500000 1 W W9 1 0.168911 0.494753 0.500000 1 W W10 1 0.249440 0.624969 0.500000 1 W W11 1 0.337233 0.750868 0.499998 1 W W12 1 0.418349 0.876741 0.499998 1 W W13 1 0.000000 0.000789 0.499999 1 W W14 1 0.083743 0.125171 0.499998 1 W W15 1 0.167455 0.248911 0.499999 1 W W16 1 0.251346 0.373015 0.500000 1 W W17 1 0.333630 0.499628 0.500000 1 W W18 1 0.416697 0.625057 0.500000 1 W W19 1 0.500001 0.750544 0.499999 1 W W20 1 0.581654 0.876741 0.499999 1 W W21 1 0.170126 0.004148 0.499998 1 W W22 1 0.251673 0.126603 0.499998 1 W W23 1 0.334329 0.250319 0.499999 1 W W24 1 0.416993 0.375304 0.500000 1 W W25 1 0.499999 0.500099 0.500000 1 W W26 1 0.583301 0.625057 0.500000 1 W W27 1 0.662768 0.750867 0.500000 1 W W28 1 0.744689 0.878456 0.499999 1 W W29 1 0.335517 0.002474 0.499997 1 W W30 1 0.417426 0.126557 0.499998 1 W W31 1 0.500000 0.251004 0.499999 1 W W32 1 0.583006 0.375303 0.500000 1 W W33 1 0.666369 0.499626 0.500001 1 W W34 1 0.750557 0.624967 0.500001 1 W W35 1 0.823686 0.755227 0.500000 1 W W36 1 0.908259 0.881470 0.500000 1 W W37 1 0.500000 0.001861 0.499998 1 W W38 1 0.582575 0.126556 0.499999 1 W W39 1 0.665671 0.250318 0.500000 1 W W40 1 0.748653 0.373015 0.500001 1 W W41 1 0.831086 0.494752 0.500001 1 W W42 1 0.915810 0.612515 0.500000 1 W W43 1 0.664485 0.002472 0.499999 1 W W44 1 0.748328 0.126599 0.499999 1 W W45 1 0.832544 0.248910 0.500000 1 W W46 1 0.915913 0.371268 0.500001 1 W W47 1 0.829876 0.004146 0.499999 1 W W48 1 0.916257 0.125171 0.499999 1 S S49 1 0.102708 0.802721 0.384899 1 S S50 1 0.173334 0.922802 0.388699 1 S S51 1 0.085513 0.531504 0.388166 1 S S52 1 0.163798 0.667437 0.393021 1 S S53 1 0.258230 0.794740 0.388271 1 S S54 1 0.336782 0.919519 0.388423 1 S S55 1 0.083759 0.289100 0.388746 1 S S56 1 0.168050 0.412473 0.388705 1 S S57 1 0.250340 0.541125 0.389527 1 S S58 1 0.333269 0.666573 0.389471 1 S S59 1 0.418764 0.792972 0.388710 1 S S60 1 0.500001 0.918687 0.388545 1 S S61 1 0.083804 0.042474 0.389244 1 S S62 1 0.167307 0.166427 0.388920 1 S S63 1 0.250864 0.290477 0.388799 1 S S64 1 0.333785 0.416403 0.389103 1 S S65 1 0.416738 0.541694 0.389327 1 S S66 1 0.499999 0.666711 0.389278 1 S S67 1 0.581237 0.792971 0.388709 1 S S68 1 0.663220 0.919518 0.388422 1 S S69 1 0.252824 0.044517 0.388465 1 S S70 1 0.334541 0.167850 0.388643 1 S S71 1 0.417059 0.292408 0.388896 1 S S72 1 0.499999 0.417044 0.389045 1 S S73 1 0.583260 0.541693 0.389326 1 S S74 1 0.666729 0.666572 0.389470 1 S S75 1 0.741773 0.794738 0.388271 1 S S76 1 0.826670 0.922799 0.388699 1 S S77 1 0.417788 0.043756 0.388595 1 S S78 1 0.500000 0.168193 0.388738 1 S S79 1 0.582941 0.292408 0.388896 1 S S80 1 0.666214 0.416402 0.389103 1 S S81 1 0.749658 0.541122 0.389526 1 S S82 1 0.836197 0.667434 0.393020 1 S S83 1 0.897297 0.802716 0.384901 1 S S84 1 0.000001 0.916709 0.392025 1 S S85 1 0.582213 0.043755 0.388594 1 S S86 1 0.665459 0.167849 0.388642 1 S S87 1 0.749136 0.290476 0.388799 1 S S88 1 0.831949 0.412472 0.388704 1 S S89 1 0.914485 0.531504 0.388166 1 S S90 1 -0.000003 0.642527 0.383496 1 S S91 1 0.747177 0.044515 0.388464 1 S S92 1 0.832693 0.166426 0.388920 1 S S93 1 0.916241 0.289100 0.388746 1 S S94 1 -0.000001 0.410919 0.388497 1 S S95 1 0.916197 0.042473 0.389244 1 S S96 1 -0.000000 0.165883 0.388966 1 S S97 1 0.102707 0.802721 0.615101 1 S S98 1 0.173333 0.922802 0.611304 1 S S99 1 0.085513 0.531504 0.611833 1 S S100 1 0.163798 0.667437 0.606979 1 S S101 1 0.258230 0.794740 0.611731 1 S S102 1 0.336782 0.919519 0.611579 1 S S103 1 0.083759 0.289100 0.611254 1 S S104 1 0.168050 0.412473 0.611295 1 S S105 1 0.250340 0.541125 0.610473 1 S S106 1 0.333269 0.666573 0.610530 1 S S107 1 0.418764 0.792972 0.611292 1 S S108 1 0.500001 0.918687 0.611456 1 S S109 1 0.083803 0.042474 0.610757 1 S S110 1 0.167307 0.166427 0.611082 1 S S111 1 0.250864 0.290477 0.611201 1 S S112 1 0.333785 0.416403 0.610897 1 S S113 1 0.416738 0.541694 0.610673 1 S S114 1 0.499999 0.666711 0.610722 1 S S115 1 0.581237 0.792972 0.611291 1 S S116 1 0.663220 0.919518 0.611578 1 S S117 1 0.252824 0.044517 0.611538 1 S S118 1 0.334542 0.167850 0.611359 1 S S119 1 0.417059 0.292409 0.611104 1 S S120 1 0.499999 0.417044 0.610955 1 S S121 1 0.583260 0.541693 0.610673 1 S S122 1 0.666729 0.666572 0.610530 1 S S123 1 0.741773 0.794738 0.611729 1 S S124 1 0.826670 0.922799 0.611302 1 S S125 1 0.417788 0.043756 0.611408 1 S S126 1 0.500000 0.168194 0.611264 1 S S127 1 0.582941 0.292408 0.611104 1 S S128 1 0.666214 0.416402 0.610897 1 S S129 1 0.749658 0.541122 0.610473 1 S S130 1 0.836197 0.667434 0.606980 1 S S131 1 0.897297 0.802716 0.615099 1 S S132 1 0.000001 0.916709 0.607975 1 S S133 1 0.582213 0.043755 0.611407 1 S S134 1 0.665459 0.167849 0.611359 1 S S135 1 0.749136 0.290476 0.611201 1 S S136 1 0.831949 0.412472 0.611295 1 S S137 1 0.914484 0.531504 0.611833 1 S S138 1 -0.000003 0.642527 0.616504 1 S S139 1 0.747177 0.044515 0.611537 1 S S140 1 0.832693 0.166427 0.611081 1 S S141 1 0.916241 0.289100 0.611254 1 S S142 1 -0.000001 0.410919 0.611502 1 S S143 1 0.916197 0.042473 0.610757 1 S S144 1 -0.000000 0.165883 0.611035 1