# generated using pymatgen data_BaW48S95 _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 BaW48S95 _chemical_formula_sum 'Ba1 W48 S95' _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 0.083333 0.791958 0.282195 1 W W2 1 0.003470 0.751825 0.512394 1 W W3 1 0.083333 0.871513 0.512370 1 W W4 1 0.000042 0.501097 0.500985 1 W W5 1 0.083333 0.627129 0.505754 1 W W6 1 0.163196 0.751825 0.512393 1 W W7 1 0.248120 0.873998 0.505614 1 W W8 1 0.000121 0.250210 0.498983 1 W W9 1 0.083333 0.375717 0.499720 1 W W10 1 0.166624 0.501097 0.500985 1 W W11 1 0.249419 0.626231 0.501554 1 W W12 1 0.332087 0.749913 0.501386 1 W W13 1 0.415988 0.874394 0.500795 1 W W14 1 0.000777 -0.001003 0.501515 1 W W15 1 0.083333 0.124803 0.499347 1 W W16 1 0.166546 0.250209 0.498983 1 W W17 1 0.249819 0.375544 0.499238 1 W W18 1 0.333062 0.500690 0.499164 1 W W19 1 0.416444 0.625225 0.498921 1 W W20 1 0.499644 0.749804 0.498928 1 W W21 1 0.583333 0.874487 0.499603 1 W W22 1 0.165890 -0.001003 0.501515 1 W W23 1 0.249531 0.124564 0.499348 1 W W24 1 0.333039 0.249938 0.498905 1 W W25 1 0.416482 0.375246 0.498658 1 W W26 1 0.499911 0.500241 0.498254 1 W W27 1 0.583333 0.625086 0.498142 1 W W28 1 0.667023 0.749804 0.498928 1 W W29 1 0.750679 0.874393 0.500796 1 W W30 1 0.332539 -0.000636 0.500930 1 W W31 1 0.416306 0.124515 0.499485 1 W W32 1 0.499844 0.249786 0.498934 1 W W33 1 0.583333 0.375078 0.498478 1 W W34 1 0.666755 0.500241 0.498253 1 W W35 1 0.750222 0.625225 0.498922 1 W W36 1 0.834580 0.749913 0.501387 1 W W37 1 0.918546 0.873999 0.505615 1 W W38 1 0.499697 -0.000656 0.500054 1 W W39 1 0.583333 0.124451 0.499481 1 W W40 1 0.666823 0.249786 0.498934 1 W W41 1 0.750185 0.375246 0.498658 1 W W42 1 0.833604 0.500690 0.499164 1 W W43 1 0.917248 0.626232 0.501554 1 W W44 1 0.666970 -0.000656 0.500054 1 W W45 1 0.750361 0.124516 0.499486 1 W W46 1 0.833628 0.249938 0.498905 1 W W47 1 0.916847 0.375544 0.499238 1 W W48 1 0.834128 -0.000636 0.500931 1 W W49 1 0.917136 0.124564 0.499349 1 S S50 1 0.163613 0.911788 0.395103 1 S S51 1 0.083333 0.544463 0.392179 1 S S52 1 0.163327 0.671536 0.395173 1 S S53 1 0.243648 0.791792 0.395114 1 S S54 1 0.330900 0.915259 0.392025 1 S S55 1 0.083333 0.292356 0.388622 1 S S56 1 0.166392 0.418048 0.389420 1 S S57 1 0.249012 0.543270 0.389840 1 S S58 1 0.332117 0.667322 0.389729 1 S S59 1 0.414983 0.791571 0.389569 1 S S60 1 0.499239 0.915990 0.389511 1 S S61 1 0.083333 0.040548 0.389940 1 S S62 1 0.166528 0.166447 0.388514 1 S S63 1 0.249772 0.292058 0.388478 1 S S64 1 0.332906 0.417308 0.388437 1 S S65 1 0.416134 0.542079 0.387963 1 S S66 1 0.499581 0.666853 0.387721 1 S S67 1 0.583333 0.791531 0.388364 1 S S68 1 0.667428 0.915990 0.389512 1 S S69 1 0.249091 0.040232 0.389888 1 S S70 1 0.332965 0.166126 0.388706 1 S S71 1 0.416449 0.291577 0.388420 1 S S72 1 0.499827 0.416747 0.387915 1 S S73 1 0.583333 0.541809 0.387438 1 S S74 1 0.667085 0.666853 0.387721 1 S S75 1 0.751684 0.791572 0.389570 1 S S76 1 0.835768 0.915259 0.392026 1 S S77 1 0.415899 0.040638 0.389636 1 S S78 1 0.499814 0.166010 0.388898 1 S S79 1 0.583333 0.291372 0.388436 1 S S80 1 0.666839 0.416747 0.387915 1 S S81 1 0.750532 0.542079 0.387963 1 S S82 1 0.834549 0.667322 0.389729 1 S S83 1 0.923018 0.791794 0.395115 1 S S84 1 0.003054 0.911788 0.395104 1 S S85 1 0.583333 0.040777 0.389373 1 S S86 1 0.666853 0.166010 0.388897 1 S S87 1 0.750218 0.291577 0.388420 1 S S88 1 0.833761 0.417308 0.388437 1 S S89 1 0.917654 0.543270 0.389840 1 S S90 1 0.003339 0.671536 0.395173 1 S S91 1 0.750768 0.040638 0.389638 1 S S92 1 0.833702 0.166126 0.388707 1 S S93 1 0.916895 0.292059 0.388477 1 S S94 1 0.000274 0.418048 0.389420 1 S S95 1 0.917576 0.040232 0.389889 1 S S96 1 0.000139 0.166447 0.388515 1 S S97 1 0.083333 0.791720 0.626765 1 S S98 1 0.166173 0.917599 0.617353 1 S S99 1 0.083333 0.541658 0.613005 1 S S100 1 0.167916 0.666738 0.617461 1 S S101 1 0.250810 0.790774 0.617327 1 S S102 1 0.333681 0.916576 0.612845 1 S S103 1 0.083334 0.291926 0.609741 1 S S104 1 0.166804 0.417028 0.610579 1 S S105 1 0.250511 0.542223 0.611204 1 S S106 1 0.333906 0.666526 0.611238 1 S S107 1 0.416781 0.790948 0.610977 1 S S108 1 0.500079 0.916019 0.610758 1 S S109 1 0.083334 0.042050 0.611322 1 S S110 1 0.166516 0.166811 0.609782 1 S S111 1 0.249885 0.291895 0.609508 1 S S112 1 0.333393 0.417103 0.609517 1 S S113 1 0.416872 0.541884 0.609437 1 S S114 1 0.500154 0.666476 0.609354 1 S S115 1 0.583333 0.791028 0.609750 1 S S116 1 0.666588 0.916019 0.610758 1 S S117 1 0.249407 0.041722 0.611132 1 S S118 1 0.332936 0.166558 0.609679 1 S S119 1 0.416476 0.291761 0.609222 1 S S120 1 0.499994 0.416923 0.608936 1 S S121 1 0.583333 0.541823 0.608845 1 S S122 1 0.666513 0.666476 0.609355 1 S S123 1 0.749886 0.790948 0.610977 1 S S124 1 0.832985 0.916576 0.612846 1 S S125 1 0.416455 0.041385 0.610702 1 S S126 1 0.499838 0.166418 0.609698 1 S S127 1 0.583333 0.291693 0.609132 1 S S128 1 0.666673 0.416923 0.608936 1 S S129 1 0.749795 0.541884 0.609437 1 S S130 1 0.832761 0.666526 0.611238 1 S S131 1 0.915856 0.790774 0.617328 1 S S132 1 0.000494 0.917598 0.617354 1 S S133 1 0.583334 0.041158 0.610354 1 S S134 1 0.666828 0.166418 0.609698 1 S S135 1 0.750191 0.291761 0.609222 1 S S136 1 0.833273 0.417103 0.609517 1 S S137 1 0.916155 0.542223 0.611204 1 S S138 1 -0.001250 0.666738 0.617461 1 S S139 1 0.750211 0.041385 0.610703 1 S S140 1 0.833731 0.166559 0.609680 1 S S141 1 0.916781 0.291895 0.609508 1 S S142 1 -0.000137 0.417028 0.610579 1 S S143 1 0.917260 0.041722 0.611132 1 S S144 1 0.000151 0.166811 0.609782 1