# generated using pymatgen data_FeW47S96 _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 FeW47S96 _chemical_formula_sum 'Fe1 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 Fe Fe1 1 0.000000 0.749987 0.500000 1 W W2 1 0.084855 0.876065 0.500000 1 W W3 1 0.000000 0.498993 0.500000 1 W W4 1 0.083666 0.623307 0.500000 1 W W5 1 0.168487 0.750624 0.500000 1 W W6 1 0.250885 0.875483 0.500000 1 W W7 1 0.000000 0.249282 0.500000 1 W W8 1 0.083332 0.374222 0.500000 1 W W9 1 0.166075 0.499348 0.500000 1 W W10 1 0.249433 0.625391 0.500000 1 W W11 1 0.333656 0.750834 0.500000 1 W W12 1 0.417048 0.875434 0.500000 1 W W13 1 0.000000 -0.000728 0.500000 1 W W14 1 0.083423 0.124443 0.500000 1 W W15 1 0.166676 0.249495 0.500000 1 W W16 1 0.249905 0.374742 0.500000 1 W W17 1 0.333078 0.500228 0.500000 1 W W18 1 0.416554 0.625439 0.500000 1 W W19 1 0.500000 0.750446 0.500000 1 W W20 1 0.582952 0.875434 0.500000 1 W W21 1 0.167586 -0.000221 0.500000 1 W W22 1 0.250270 0.124950 0.500000 1 W W23 1 0.333357 0.250002 0.500000 1 W W24 1 0.416544 0.375257 0.500000 1 W W25 1 0.500000 0.500435 0.500000 1 W W26 1 0.583446 0.625439 0.500000 1 W W27 1 0.666344 0.750834 0.500000 1 W W28 1 0.749115 0.875483 0.500000 1 W W29 1 0.333815 0.000317 0.500000 1 W W30 1 0.416835 0.125205 0.500000 1 W W31 1 0.500000 0.250187 0.500000 1 W W32 1 0.583456 0.375257 0.500000 1 W W33 1 0.666922 0.500228 0.500000 1 W W34 1 0.750567 0.625391 0.500000 1 W W35 1 0.831513 0.750624 0.500000 1 W W36 1 0.915145 0.876065 0.500000 1 W W37 1 0.500000 0.000276 0.500000 1 W W38 1 0.583165 0.125205 0.500000 1 W W39 1 0.666643 0.250002 0.500000 1 W W40 1 0.750095 0.374742 0.500000 1 W W41 1 0.833925 0.499348 0.500000 1 W W42 1 0.916334 0.623307 0.500000 1 W W43 1 0.666185 0.000317 0.500000 1 W W44 1 0.749730 0.124950 0.500000 1 W W45 1 0.833324 0.249495 0.500000 1 W W46 1 0.916668 0.374222 0.500000 1 W W47 1 0.832414 -0.000221 0.500000 1 W W48 1 0.916577 0.124443 0.500000 1 S S49 1 0.084697 0.792363 0.390153 1 S S50 1 0.167727 0.916931 0.388815 1 S S51 1 0.083094 0.540667 0.388876 1 S S52 1 0.165951 0.667065 0.389937 1 S S53 1 0.250813 0.792352 0.388834 1 S S54 1 0.333947 0.917099 0.389285 1 S S55 1 0.083301 0.290971 0.389425 1 S S56 1 0.166516 0.416186 0.389409 1 S S57 1 0.249528 0.541841 0.389672 1 S S58 1 0.333044 0.667080 0.389607 1 S S59 1 0.416869 0.792104 0.389289 1 S S60 1 0.500000 0.917075 0.389193 1 S S61 1 0.083477 0.041063 0.389590 1 S S62 1 0.166690 0.166207 0.389476 1 S S63 1 0.249926 0.291433 0.389513 1 S S64 1 0.333109 0.416850 0.389576 1 S S65 1 0.416475 0.542045 0.389589 1 S S66 1 0.500000 0.667029 0.389518 1 S S67 1 0.583131 0.792104 0.389289 1 S S68 1 0.666053 0.917099 0.389285 1 S S69 1 0.250424 0.041728 0.389336 1 S S70 1 0.333455 0.166728 0.389458 1 S S71 1 0.416643 0.291882 0.389573 1 S S72 1 0.500000 0.417012 0.389641 1 S S73 1 0.583525 0.542045 0.389589 1 S S74 1 0.666956 0.667080 0.389607 1 S S75 1 0.749187 0.792352 0.388834 1 S S76 1 0.832273 0.916931 0.388815 1 S S77 1 0.416891 0.041966 0.389324 1 S S78 1 0.500000 0.166928 0.389431 1 S S79 1 0.583357 0.291882 0.389573 1 S S80 1 0.666891 0.416850 0.389576 1 S S81 1 0.750472 0.541841 0.389671 1 S S82 1 0.834049 0.667065 0.389937 1 S S83 1 0.915303 0.792363 0.390153 1 S S84 1 0.000000 0.915865 0.389921 1 S S85 1 0.583109 0.041966 0.389324 1 S S86 1 0.666545 0.166728 0.389459 1 S S87 1 0.750074 0.291433 0.389513 1 S S88 1 0.833484 0.416186 0.389409 1 S S89 1 0.916906 0.540667 0.388876 1 S S90 1 0.000000 0.665261 0.390178 1 S S91 1 0.749576 0.041728 0.389336 1 S S92 1 0.833310 0.166207 0.389476 1 S S93 1 0.916699 0.290971 0.389425 1 S S94 1 0.000000 0.415755 0.389408 1 S S95 1 0.916523 0.041063 0.389590 1 S S96 1 0.000000 0.165961 0.389508 1 S S97 1 0.084697 0.792363 0.609847 1 S S98 1 0.167727 0.916931 0.611185 1 S S99 1 0.083094 0.540667 0.611124 1 S S100 1 0.165951 0.667065 0.610063 1 S S101 1 0.250813 0.792352 0.611166 1 S S102 1 0.333947 0.917099 0.610715 1 S S103 1 0.083301 0.290971 0.610575 1 S S104 1 0.166516 0.416186 0.610591 1 S S105 1 0.249528 0.541841 0.610328 1 S S106 1 0.333044 0.667080 0.610393 1 S S107 1 0.416869 0.792104 0.610711 1 S S108 1 0.500000 0.917075 0.610807 1 S S109 1 0.083477 0.041063 0.610410 1 S S110 1 0.166690 0.166207 0.610524 1 S S111 1 0.249926 0.291433 0.610487 1 S S112 1 0.333109 0.416850 0.610424 1 S S113 1 0.416475 0.542045 0.610411 1 S S114 1 0.500000 0.667029 0.610482 1 S S115 1 0.583131 0.792104 0.610711 1 S S116 1 0.666053 0.917099 0.610715 1 S S117 1 0.250424 0.041728 0.610664 1 S S118 1 0.333455 0.166728 0.610541 1 S S119 1 0.416643 0.291882 0.610427 1 S S120 1 0.500000 0.417012 0.610359 1 S S121 1 0.583525 0.542045 0.610411 1 S S122 1 0.666956 0.667080 0.610393 1 S S123 1 0.749187 0.792352 0.611166 1 S S124 1 0.832273 0.916931 0.611185 1 S S125 1 0.416891 0.041966 0.610676 1 S S126 1 0.500000 0.166928 0.610569 1 S S127 1 0.583357 0.291882 0.610427 1 S S128 1 0.666891 0.416850 0.610424 1 S S129 1 0.750472 0.541841 0.610328 1 S S130 1 0.834049 0.667065 0.610063 1 S S131 1 0.915303 0.792363 0.609847 1 S S132 1 -0.000000 0.915865 0.610079 1 S S133 1 0.583109 0.041966 0.610676 1 S S134 1 0.666545 0.166728 0.610541 1 S S135 1 0.750074 0.291433 0.610487 1 S S136 1 0.833484 0.416186 0.610591 1 S S137 1 0.916906 0.540667 0.611124 1 S S138 1 -0.000000 0.665261 0.609822 1 S S139 1 0.749576 0.041728 0.610664 1 S S140 1 0.833310 0.166207 0.610524 1 S S141 1 0.916699 0.290971 0.610575 1 S S142 1 0.000000 0.415755 0.610592 1 S S143 1 0.916523 0.041063 0.610410 1 S S144 1 -0.000000 0.165961 0.610492 1