# generated using pymatgen data_TiW47S96 _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 TiW47S96 _chemical_formula_sum 'Ti1 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 Ti Ti1 1 0.000000 0.750057 0.500000 1 W W2 1 0.084617 0.875777 0.500000 1 W W3 1 -0.000000 0.498948 0.500000 1 W W4 1 0.083416 0.623603 0.500000 1 W W5 1 0.168051 0.750626 0.500000 1 W W6 1 0.250929 0.875537 0.500000 1 W W7 1 0.000000 0.249641 0.500000 1 W W8 1 0.083406 0.374395 0.500000 1 W W9 1 0.166826 0.499271 0.500000 1 W W10 1 0.249800 0.625106 0.500000 1 W W11 1 0.333980 0.750288 0.500000 1 W W12 1 0.416980 0.875326 0.500000 1 W W13 1 0.000000 -0.000214 0.500000 1 W W14 1 0.083398 0.124881 0.500000 1 W W15 1 0.166754 0.249757 0.500000 1 W W16 1 0.250123 0.374686 0.500000 1 W W17 1 0.333331 0.499971 0.500000 1 W W18 1 0.416679 0.625086 0.500000 1 W W19 1 0.500000 0.750193 0.500000 1 W W20 1 0.583020 0.875326 0.500000 1 W W21 1 0.167295 0.000441 0.500000 1 W W22 1 0.250254 0.125163 0.500000 1 W W23 1 0.333448 0.249998 0.500000 1 W W24 1 0.416697 0.375023 0.500000 1 W W25 1 0.500000 0.500052 0.500000 1 W W26 1 0.583321 0.625086 0.500000 1 W W27 1 0.666020 0.750288 0.500000 1 W W28 1 0.749071 0.875537 0.500000 1 W W29 1 0.333755 0.000371 0.500000 1 W W30 1 0.416788 0.125207 0.500000 1 W W31 1 0.500000 0.250101 0.500000 1 W W32 1 0.583303 0.375023 0.500000 1 W W33 1 0.666668 0.499971 0.500000 1 W W34 1 0.750200 0.625106 0.500000 1 W W35 1 0.831949 0.750626 0.500000 1 W W36 1 0.915383 0.875777 0.500000 1 W W37 1 0.500000 0.000312 0.500000 1 W W38 1 0.583212 0.125207 0.500000 1 W W39 1 0.666552 0.249998 0.500000 1 W W40 1 0.749877 0.374686 0.500000 1 W W41 1 0.833174 0.499271 0.500000 1 W W42 1 0.916584 0.623603 0.500000 1 W W43 1 0.666245 0.000371 0.500000 1 W W44 1 0.749746 0.125163 0.500000 1 W W45 1 0.833246 0.249757 0.500000 1 W W46 1 0.916594 0.374395 0.500000 1 W W47 1 0.832705 0.000441 0.500000 1 W W48 1 0.916602 0.124881 0.500000 1 S S49 1 0.084712 0.792390 0.390693 1 S S50 1 0.167707 0.917338 0.389225 1 S S51 1 0.083467 0.540478 0.389255 1 S S52 1 0.166338 0.666828 0.389701 1 S S53 1 0.251125 0.792170 0.389220 1 S S54 1 0.333969 0.917127 0.389115 1 S S55 1 0.083369 0.291219 0.389206 1 S S56 1 0.166783 0.416087 0.389213 1 S S57 1 0.249933 0.541600 0.389401 1 S S58 1 0.333339 0.666783 0.389393 1 S S59 1 0.417008 0.791947 0.389146 1 S S60 1 0.500000 0.917012 0.389128 1 S S61 1 0.083444 0.041577 0.389363 1 S S62 1 0.166726 0.166536 0.389233 1 S S63 1 0.250075 0.291455 0.389218 1 S S64 1 0.333355 0.416631 0.389289 1 S S65 1 0.416648 0.541725 0.389309 1 S S66 1 0.500000 0.666746 0.389292 1 S S67 1 0.582992 0.791947 0.389146 1 S S68 1 0.666031 0.917127 0.389115 1 S S69 1 0.250456 0.042002 0.389159 1 S S70 1 0.333490 0.166787 0.389185 1 S S71 1 0.416705 0.291736 0.389243 1 S S72 1 0.500000 0.416730 0.389279 1 S S73 1 0.583352 0.541725 0.389309 1 S S74 1 0.666661 0.666783 0.389393 1 S S75 1 0.748875 0.792170 0.389220 1 S S76 1 0.832293 0.917338 0.389225 1 S S77 1 0.416866 0.041973 0.389135 1 S S78 1 0.500000 0.166843 0.389187 1 S S79 1 0.583295 0.291736 0.389243 1 S S80 1 0.666645 0.416631 0.389289 1 S S81 1 0.750067 0.541600 0.389401 1 S S82 1 0.833663 0.666828 0.389701 1 S S83 1 0.915288 0.792390 0.390693 1 S S84 1 -0.000000 0.916365 0.389669 1 S S85 1 0.583135 0.041973 0.389135 1 S S86 1 0.666510 0.166787 0.389185 1 S S87 1 0.749925 0.291455 0.389218 1 S S88 1 0.833217 0.416087 0.389213 1 S S89 1 0.916533 0.540478 0.389255 1 S S90 1 -0.000000 0.665252 0.390734 1 S S91 1 0.749544 0.042002 0.389159 1 S S92 1 0.833274 0.166536 0.389233 1 S S93 1 0.916631 0.291219 0.389206 1 S S94 1 -0.000000 0.415815 0.389182 1 S S95 1 0.916556 0.041577 0.389363 1 S S96 1 0.000000 0.166420 0.389245 1 S S97 1 0.084712 0.792390 0.609306 1 S S98 1 0.167707 0.917338 0.610775 1 S S99 1 0.083467 0.540478 0.610745 1 S S100 1 0.166338 0.666828 0.610299 1 S S101 1 0.251125 0.792170 0.610779 1 S S102 1 0.333969 0.917127 0.610885 1 S S103 1 0.083369 0.291219 0.610794 1 S S104 1 0.166783 0.416087 0.610787 1 S S105 1 0.249933 0.541600 0.610599 1 S S106 1 0.333339 0.666783 0.610607 1 S S107 1 0.417008 0.791947 0.610854 1 S S108 1 0.500000 0.917012 0.610871 1 S S109 1 0.083444 0.041577 0.610637 1 S S110 1 0.166726 0.166536 0.610767 1 S S111 1 0.250075 0.291455 0.610782 1 S S112 1 0.333355 0.416631 0.610711 1 S S113 1 0.416648 0.541725 0.610691 1 S S114 1 0.500000 0.666746 0.610708 1 S S115 1 0.582992 0.791947 0.610854 1 S S116 1 0.666031 0.917127 0.610885 1 S S117 1 0.250456 0.042002 0.610841 1 S S118 1 0.333490 0.166787 0.610815 1 S S119 1 0.416705 0.291736 0.610757 1 S S120 1 0.500000 0.416730 0.610721 1 S S121 1 0.583352 0.541725 0.610691 1 S S122 1 0.666661 0.666783 0.610607 1 S S123 1 0.748875 0.792170 0.610779 1 S S124 1 0.832293 0.917338 0.610775 1 S S125 1 0.416866 0.041973 0.610865 1 S S126 1 0.500000 0.166843 0.610813 1 S S127 1 0.583295 0.291736 0.610757 1 S S128 1 0.666645 0.416631 0.610711 1 S S129 1 0.750067 0.541600 0.610599 1 S S130 1 0.833663 0.666828 0.610299 1 S S131 1 0.915288 0.792390 0.609306 1 S S132 1 -0.000000 0.916365 0.610331 1 S S133 1 0.583135 0.041973 0.610865 1 S S134 1 0.666510 0.166787 0.610815 1 S S135 1 0.749925 0.291455 0.610782 1 S S136 1 0.833217 0.416087 0.610787 1 S S137 1 0.916533 0.540478 0.610745 1 S S138 1 0.000000 0.665252 0.609265 1 S S139 1 0.749544 0.042002 0.610841 1 S S140 1 0.833274 0.166536 0.610767 1 S S141 1 0.916631 0.291219 0.610794 1 S S142 1 -0.000000 0.415815 0.610818 1 S S143 1 0.916556 0.041577 0.610637 1 S S144 1 0.000000 0.166420 0.610755 1