# 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 0.744664 0.500004 1 W W2 1 0.082941 0.875963 0.500000 1 W W3 1 -0.000000 0.498575 0.500005 1 W W4 1 0.081980 0.623469 0.500001 1 W W5 1 0.166250 0.751912 0.499999 1 W W6 1 0.250356 0.875443 0.500002 1 W W7 1 0.000000 0.249549 0.500004 1 W W8 1 0.083368 0.374324 0.500005 1 W W9 1 0.166932 0.499292 0.500002 1 W W10 1 0.249311 0.625419 0.500002 1 W W11 1 0.333449 0.750396 0.500002 1 W W12 1 0.416798 0.875452 0.500001 1 W W13 1 0.000000 0.000083 0.500003 1 W W14 1 0.083434 0.124861 0.500004 1 W W15 1 0.166806 0.249737 0.500007 1 W W16 1 0.250101 0.374777 0.500004 1 W W17 1 0.333126 0.500284 0.500004 1 W W18 1 0.416459 0.625372 0.500004 1 W W19 1 0.500000 0.750360 0.500002 1 W W20 1 0.583202 0.875452 0.500001 1 W W21 1 0.167072 0.000156 0.500003 1 W W22 1 0.250232 0.125061 0.500005 1 W W23 1 0.333418 0.250099 0.500007 1 W W24 1 0.416636 0.375290 0.500004 1 W W25 1 0.500000 0.500332 0.500005 1 W W26 1 0.583541 0.625371 0.500003 1 W W27 1 0.666551 0.750396 0.500002 1 W W28 1 0.749644 0.875443 0.500001 1 W W29 1 0.333549 0.000364 0.500003 1 W W30 1 0.416772 0.125328 0.500005 1 W W31 1 0.500000 0.250326 0.500003 1 W W32 1 0.583364 0.375290 0.500003 1 W W33 1 0.666875 0.500284 0.500004 1 W W34 1 0.750689 0.625419 0.500004 1 W W35 1 0.833750 0.751912 0.500004 1 W W36 1 0.917059 0.875963 0.500001 1 W W37 1 0.500000 0.000394 0.500002 1 W W38 1 0.583228 0.125328 0.500002 1 W W39 1 0.666582 0.250099 0.500003 1 W W40 1 0.749899 0.374776 0.500004 1 W W41 1 0.833068 0.499291 0.500003 1 W W42 1 0.918019 0.623469 0.500003 1 W W43 1 0.666452 0.000364 0.500000 1 W W44 1 0.749768 0.125061 0.500001 1 W W45 1 0.833193 0.249737 0.500002 1 W W46 1 0.916632 0.374324 0.500004 1 W W47 1 0.832928 0.000156 0.500001 1 W W48 1 0.916566 0.124861 0.500002 1 S S49 1 0.082832 0.791718 0.390829 1 S S50 1 0.166831 0.916931 0.389203 1 S S51 1 0.083449 0.540219 0.389357 1 S S52 1 0.165157 0.667388 0.390181 1 S S53 1 0.250327 0.792239 0.389214 1 S S54 1 0.333571 0.917099 0.389191 1 S S55 1 0.083384 0.291129 0.389217 1 S S56 1 0.166752 0.416100 0.389218 1 S S57 1 0.249709 0.542020 0.389317 1 S S58 1 0.332851 0.666992 0.389358 1 S S59 1 0.416727 0.792053 0.389284 1 S S60 1 0.500000 0.917096 0.389178 1 S S61 1 0.083474 0.041630 0.389249 1 S S62 1 0.166781 0.166482 0.389236 1 S S63 1 0.250063 0.291528 0.389208 1 S S64 1 0.333242 0.416903 0.389306 1 S S65 1 0.416540 0.542000 0.389356 1 S S66 1 0.500000 0.666956 0.389353 1 S S67 1 0.583273 0.792054 0.389285 1 S S68 1 0.666429 0.917099 0.389192 1 S S69 1 0.250201 0.041817 0.389151 1 S S70 1 0.333450 0.166830 0.389205 1 S S71 1 0.416659 0.291957 0.389272 1 S S72 1 0.500000 0.416979 0.389307 1 S S73 1 0.583460 0.542000 0.389355 1 S S74 1 0.667149 0.666993 0.389355 1 S S75 1 0.749673 0.792239 0.389213 1 S S76 1 0.833169 0.916932 0.389205 1 S S77 1 0.416770 0.042048 0.389198 1 S S78 1 0.500000 0.167034 0.389210 1 S S79 1 0.583341 0.291957 0.389272 1 S S80 1 0.666757 0.416903 0.389305 1 S S81 1 0.750291 0.542020 0.389316 1 S S82 1 0.834844 0.667388 0.390179 1 S S83 1 0.917168 0.791718 0.390830 1 S S84 1 -0.000000 0.917005 0.388956 1 S S85 1 0.583230 0.042048 0.389199 1 S S86 1 0.666550 0.166830 0.389207 1 S S87 1 0.749937 0.291527 0.389209 1 S S88 1 0.833246 0.416099 0.389218 1 S S89 1 0.916551 0.540219 0.389355 1 S S90 1 -0.000000 0.662704 0.387873 1 S S91 1 0.749799 0.041817 0.389153 1 S S92 1 0.833218 0.166481 0.389239 1 S S93 1 0.916616 0.291129 0.389217 1 S S94 1 0.000000 0.415624 0.389021 1 S S95 1 0.916526 0.041630 0.389250 1 S S96 1 0.000000 0.166319 0.389209 1 S S97 1 0.082831 0.791716 0.609166 1 S S98 1 0.166831 0.916931 0.610793 1 S S99 1 0.083450 0.540219 0.610644 1 S S100 1 0.165156 0.667389 0.609820 1 S S101 1 0.250328 0.792239 0.610784 1 S S102 1 0.333571 0.917099 0.610805 1 S S103 1 0.083384 0.291128 0.610779 1 S S104 1 0.166754 0.416099 0.610778 1 S S105 1 0.249709 0.542020 0.610681 1 S S106 1 0.332852 0.666993 0.610642 1 S S107 1 0.416727 0.792053 0.610713 1 S S108 1 0.499999 0.917095 0.610820 1 S S109 1 0.083474 0.041630 0.610748 1 S S110 1 0.166782 0.166482 0.610758 1 S S111 1 0.250063 0.291527 0.610786 1 S S112 1 0.333243 0.416903 0.610692 1 S S113 1 0.416541 0.542001 0.610640 1 S S114 1 0.500001 0.666956 0.610642 1 S S115 1 0.583273 0.792053 0.610713 1 S S116 1 0.666429 0.917099 0.610807 1 S S117 1 0.250201 0.041817 0.610845 1 S S118 1 0.333450 0.166830 0.610789 1 S S119 1 0.416659 0.291957 0.610723 1 S S120 1 0.500000 0.416980 0.610692 1 S S121 1 0.583460 0.542000 0.610641 1 S S122 1 0.667149 0.666992 0.610640 1 S S123 1 0.749672 0.792239 0.610784 1 S S124 1 0.833169 0.916931 0.610794 1 S S125 1 0.416770 0.042048 0.610799 1 S S126 1 0.500000 0.167035 0.610786 1 S S127 1 0.583341 0.291957 0.610723 1 S S128 1 0.666757 0.416903 0.610690 1 S S129 1 0.750291 0.542020 0.610679 1 S S130 1 0.834843 0.667388 0.609819 1 S S131 1 0.917169 0.791717 0.609167 1 S S132 1 0.000000 0.917003 0.611041 1 S S133 1 0.583230 0.042048 0.610800 1 S S134 1 0.666550 0.166831 0.610792 1 S S135 1 0.749937 0.291527 0.610788 1 S S136 1 0.833247 0.416098 0.610777 1 S S137 1 0.916550 0.540219 0.610643 1 S S138 1 -0.000000 0.662702 0.612128 1 S S139 1 0.749799 0.041817 0.610847 1 S S140 1 0.833218 0.166482 0.610760 1 S S141 1 0.916616 0.291129 0.610779 1 S S142 1 0.000000 0.415621 0.610977 1 S S143 1 0.916526 0.041630 0.610749 1 S S144 1 0.000000 0.166319 0.610787 1