# 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 0.750016 0.500000 1 W W2 1 0.083621 0.875195 0.500000 1 W W3 1 0.000000 0.500176 0.500000 1 W W4 1 0.083418 0.624685 0.500000 1 W W5 1 0.167034 0.750069 0.500000 1 W W6 1 0.249895 0.874892 0.500000 1 W W7 1 -0.000000 0.250281 0.500000 1 W W8 1 0.083374 0.375260 0.500000 1 W W9 1 0.166782 0.500368 0.500000 1 W W10 1 0.249757 0.625073 0.500000 1 W W11 1 0.333070 0.749654 0.500000 1 W W12 1 0.416579 0.874763 0.500000 1 W W13 1 -0.000000 -0.000183 0.500000 1 W W14 1 0.083307 0.125159 0.500000 1 W W15 1 0.166670 0.250197 0.500000 1 W W16 1 0.250065 0.375152 0.500000 1 W W17 1 0.333365 0.499959 0.500000 1 W W18 1 0.416676 0.624853 0.500000 1 W W19 1 0.500000 0.749669 0.500000 1 W W20 1 0.583421 0.874763 0.500000 1 W W21 1 0.166263 -0.000069 0.500000 1 W W22 1 0.249873 0.125063 0.500000 1 W W23 1 0.333310 0.250057 0.500000 1 W W24 1 0.416688 0.374974 0.500000 1 W W25 1 0.500000 0.499878 0.500000 1 W W26 1 0.583324 0.624853 0.500000 1 W W27 1 0.666930 0.749654 0.500000 1 W W28 1 0.750105 0.874892 0.500000 1 W W29 1 0.333198 -0.000079 0.500000 1 W W30 1 0.416606 0.124961 0.500000 1 W W31 1 0.500000 0.249998 0.500000 1 W W32 1 0.583312 0.374974 0.500000 1 W W33 1 0.666635 0.499959 0.500000 1 W W34 1 0.750243 0.625073 0.500000 1 W W35 1 0.832966 0.750069 0.500000 1 W W36 1 0.916379 0.875195 0.500000 1 W W37 1 0.500000 -0.000154 0.500000 1 W W38 1 0.583394 0.124961 0.500000 1 W W39 1 0.666690 0.250057 0.500000 1 W W40 1 0.749935 0.375152 0.500000 1 W W41 1 0.833218 0.500368 0.500000 1 W W42 1 0.916582 0.624685 0.500000 1 W W43 1 0.666802 -0.000079 0.500000 1 W W44 1 0.750127 0.125063 0.500000 1 W W45 1 0.833330 0.250197 0.500000 1 W W46 1 0.916626 0.375260 0.500000 1 W W47 1 0.833737 -0.000069 0.500000 1 W W48 1 0.916693 0.125159 0.500000 1 S S49 1 0.079653 0.789802 0.394537 1 S S50 1 0.166751 0.916446 0.388984 1 S S51 1 0.083086 0.541737 0.388974 1 S S52 1 0.166379 0.666798 0.389031 1 S S53 1 0.249850 0.791795 0.388981 1 S S54 1 0.333365 0.916619 0.389209 1 S S55 1 0.083376 0.291880 0.389207 1 S S56 1 0.166737 0.416902 0.389236 1 S S57 1 0.250126 0.541678 0.389145 1 S S58 1 0.333347 0.666479 0.389157 1 S S59 1 0.416570 0.791410 0.389278 1 S S60 1 0.500000 0.916464 0.389274 1 S S61 1 0.083239 0.041819 0.389186 1 S S62 1 0.166642 0.166836 0.389201 1 S S63 1 0.250030 0.291793 0.389201 1 S S64 1 0.333412 0.416642 0.389151 1 S S65 1 0.416716 0.541527 0.389166 1 S S66 1 0.500000 0.666443 0.389129 1 S S67 1 0.583430 0.791410 0.389278 1 S S68 1 0.666635 0.916619 0.389209 1 S S69 1 0.249797 0.041635 0.389294 1 S S70 1 0.333280 0.166688 0.389232 1 S S71 1 0.416676 0.291641 0.389188 1 S S72 1 0.500000 0.416572 0.389154 1 S S73 1 0.583284 0.541527 0.389166 1 S S74 1 0.666653 0.666478 0.389157 1 S S75 1 0.750150 0.791795 0.388981 1 S S76 1 0.833249 0.916446 0.388984 1 S S77 1 0.416630 0.041608 0.389257 1 S S78 1 0.500000 0.166633 0.389247 1 S S79 1 0.583324 0.291641 0.389188 1 S S80 1 0.666588 0.416642 0.389151 1 S S81 1 0.749874 0.541678 0.389145 1 S S82 1 0.833621 0.666798 0.389031 1 S S83 1 0.920347 0.789801 0.394537 1 S S84 1 -0.000000 0.916394 0.389064 1 S S85 1 0.583370 0.041608 0.389257 1 S S86 1 0.666720 0.166688 0.389232 1 S S87 1 0.749970 0.291793 0.389201 1 S S88 1 0.833264 0.416902 0.389236 1 S S89 1 0.916914 0.541737 0.388974 1 S S90 1 0.000000 0.670363 0.394570 1 S S91 1 0.750203 0.041635 0.389294 1 S S92 1 0.833358 0.166836 0.389201 1 S S93 1 0.916624 0.291880 0.389207 1 S S94 1 0.000000 0.416739 0.389167 1 S S95 1 0.916761 0.041819 0.389186 1 S S96 1 0.000000 0.166912 0.389223 1 S S97 1 0.079653 0.789801 0.605463 1 S S98 1 0.166752 0.916446 0.611015 1 S S99 1 0.083086 0.541737 0.611026 1 S S100 1 0.166379 0.666798 0.610969 1 S S101 1 0.249850 0.791795 0.611019 1 S S102 1 0.333365 0.916619 0.610791 1 S S103 1 0.083376 0.291880 0.610793 1 S S104 1 0.166737 0.416902 0.610764 1 S S105 1 0.250126 0.541678 0.610855 1 S S106 1 0.333347 0.666479 0.610843 1 S S107 1 0.416570 0.791410 0.610722 1 S S108 1 0.500000 0.916464 0.610726 1 S S109 1 0.083239 0.041819 0.610814 1 S S110 1 0.166642 0.166836 0.610799 1 S S111 1 0.250030 0.291793 0.610799 1 S S112 1 0.333412 0.416642 0.610849 1 S S113 1 0.416716 0.541527 0.610834 1 S S114 1 0.500000 0.666443 0.610871 1 S S115 1 0.583430 0.791410 0.610722 1 S S116 1 0.666635 0.916619 0.610791 1 S S117 1 0.249797 0.041635 0.610706 1 S S118 1 0.333280 0.166688 0.610768 1 S S119 1 0.416676 0.291641 0.610812 1 S S120 1 0.500000 0.416572 0.610846 1 S S121 1 0.583284 0.541527 0.610834 1 S S122 1 0.666653 0.666478 0.610843 1 S S123 1 0.750150 0.791795 0.611019 1 S S124 1 0.833249 0.916446 0.611015 1 S S125 1 0.416630 0.041608 0.610743 1 S S126 1 0.500000 0.166633 0.610753 1 S S127 1 0.583324 0.291641 0.610812 1 S S128 1 0.666588 0.416642 0.610849 1 S S129 1 0.749874 0.541678 0.610855 1 S S130 1 0.833621 0.666798 0.610969 1 S S131 1 0.920347 0.789801 0.605463 1 S S132 1 -0.000000 0.916394 0.610935 1 S S133 1 0.583370 0.041608 0.610743 1 S S134 1 0.666720 0.166688 0.610768 1 S S135 1 0.749970 0.291793 0.610799 1 S S136 1 0.833264 0.416902 0.610764 1 S S137 1 0.916914 0.541737 0.611026 1 S S138 1 0.000000 0.670363 0.605430 1 S S139 1 0.750203 0.041635 0.610706 1 S S140 1 0.833358 0.166836 0.610799 1 S S141 1 0.916624 0.291880 0.610793 1 S S142 1 0.000000 0.416739 0.610833 1 S S143 1 0.916761 0.041819 0.610814 1 S S144 1 0.000000 0.166912 0.610777 1