# 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 0.749967 0.500000 1 W W2 1 0.084925 0.876142 0.500001 1 W W3 1 -0.000000 0.498730 0.500000 1 W W4 1 0.083661 0.623172 0.500000 1 W W5 1 0.168532 0.750680 0.500001 1 W W6 1 0.250964 0.875642 0.500001 1 W W7 1 0.000000 0.249152 0.499999 1 W W8 1 0.083340 0.373974 0.499999 1 W W9 1 0.166202 0.499152 0.500000 1 W W10 1 0.249568 0.625288 0.500001 1 W W11 1 0.333748 0.750901 0.500001 1 W W12 1 0.417084 0.875658 0.500002 1 W W13 1 0.000000 -0.000564 0.500000 1 W W14 1 0.083475 0.124474 0.500000 1 W W15 1 0.166761 0.249417 0.499999 1 W W16 1 0.249997 0.374547 0.500000 1 W W17 1 0.333133 0.500084 0.500000 1 W W18 1 0.416609 0.625428 0.500001 1 W W19 1 0.500000 0.750567 0.500000 1 W W20 1 0.582916 0.875658 0.499999 1 W W21 1 0.167637 -0.000043 0.500001 1 W W22 1 0.250380 0.125042 0.500000 1 W W23 1 0.333435 0.249972 0.500000 1 W W24 1 0.416634 0.375140 0.500000 1 W W25 1 0.500000 0.500306 0.500000 1 W W26 1 0.583391 0.625428 0.499999 1 W W27 1 0.666252 0.750901 0.499999 1 W W28 1 0.749037 0.875642 0.499999 1 W W29 1 0.333927 0.000517 0.500001 1 W W30 1 0.416850 0.125352 0.500000 1 W W31 1 0.500000 0.250220 0.500000 1 W W32 1 0.583366 0.375140 0.500000 1 W W33 1 0.666867 0.500084 0.499999 1 W W34 1 0.750432 0.625288 0.499998 1 W W35 1 0.831468 0.750680 0.499999 1 W W36 1 0.915075 0.876142 0.499999 1 W W37 1 0.500000 0.000557 0.500000 1 W W38 1 0.583150 0.125352 0.500000 1 W W39 1 0.666565 0.249972 0.500000 1 W W40 1 0.750003 0.374547 0.499999 1 W W41 1 0.833798 0.499153 0.500000 1 W W42 1 0.916339 0.623173 0.499999 1 W W43 1 0.666073 0.000517 0.500000 1 W W44 1 0.749620 0.125042 0.500000 1 W W45 1 0.833239 0.249417 0.499999 1 W W46 1 0.916660 0.373973 0.499999 1 W W47 1 0.832363 -0.000043 0.500000 1 W W48 1 0.916525 0.124474 0.500000 1 S S49 1 0.084782 0.792439 0.390158 1 S S50 1 0.167776 0.917065 0.388761 1 S S51 1 0.083138 0.540480 0.388860 1 S S52 1 0.166005 0.667019 0.389965 1 S S53 1 0.250871 0.792435 0.388813 1 S S54 1 0.333979 0.917272 0.389166 1 S S55 1 0.083340 0.290807 0.389251 1 S S56 1 0.166554 0.415992 0.389317 1 S S57 1 0.249597 0.541724 0.389574 1 S S58 1 0.333112 0.667102 0.389542 1 S S59 1 0.416891 0.792270 0.389202 1 S S60 1 0.500000 0.917290 0.389075 1 S S61 1 0.083509 0.041141 0.389454 1 S S62 1 0.166754 0.166194 0.389287 1 S S63 1 0.249994 0.291316 0.389287 1 S S64 1 0.333185 0.416724 0.389412 1 S S65 1 0.416502 0.541995 0.389490 1 S S66 1 0.500000 0.667097 0.389407 1 S S67 1 0.583109 0.792270 0.389203 1 S S68 1 0.666021 0.917272 0.389167 1 S S69 1 0.250497 0.041829 0.389191 1 S S70 1 0.333510 0.166785 0.389214 1 S S71 1 0.416668 0.291852 0.389320 1 S S72 1 0.500000 0.416929 0.389408 1 S S73 1 0.583498 0.541995 0.389490 1 S S74 1 0.666888 0.667102 0.389543 1 S S75 1 0.749129 0.792436 0.388814 1 S S76 1 0.832224 0.917065 0.388762 1 S S77 1 0.416912 0.042163 0.389118 1 S S78 1 0.500000 0.166999 0.389204 1 S S79 1 0.583332 0.291852 0.389320 1 S S80 1 0.666815 0.416724 0.389413 1 S S81 1 0.750403 0.541724 0.389574 1 S S82 1 0.833995 0.667019 0.389965 1 S S83 1 0.915218 0.792439 0.390158 1 S S84 1 -0.000000 0.915951 0.389919 1 S S85 1 0.583088 0.042163 0.389118 1 S S86 1 0.666490 0.166785 0.389214 1 S S87 1 0.750006 0.291316 0.389287 1 S S88 1 0.833446 0.415992 0.389317 1 S S89 1 0.916862 0.540480 0.388860 1 S S90 1 0.000000 0.665104 0.390185 1 S S91 1 0.749503 0.041829 0.389192 1 S S92 1 0.833246 0.166194 0.389287 1 S S93 1 0.916660 0.290808 0.389251 1 S S94 1 0.000000 0.415538 0.389285 1 S S95 1 0.916491 0.041141 0.389454 1 S S96 1 -0.000000 0.165898 0.389352 1 S S97 1 0.084782 0.792439 0.609841 1 S S98 1 0.167776 0.917065 0.611238 1 S S99 1 0.083138 0.540480 0.611141 1 S S100 1 0.166005 0.667019 0.610035 1 S S101 1 0.250871 0.792436 0.611186 1 S S102 1 0.333979 0.917272 0.610833 1 S S103 1 0.083340 0.290807 0.610750 1 S S104 1 0.166554 0.415992 0.610684 1 S S105 1 0.249598 0.541724 0.610426 1 S S106 1 0.333112 0.667102 0.610457 1 S S107 1 0.416891 0.792270 0.610796 1 S S108 1 0.500000 0.917290 0.610925 1 S S109 1 0.083509 0.041141 0.610546 1 S S110 1 0.166754 0.166194 0.610713 1 S S111 1 0.249994 0.291316 0.610713 1 S S112 1 0.333185 0.416724 0.610588 1 S S113 1 0.416502 0.541995 0.610510 1 S S114 1 0.500000 0.667097 0.610593 1 S S115 1 0.583109 0.792270 0.610798 1 S S116 1 0.666021 0.917272 0.610834 1 S S117 1 0.250497 0.041829 0.610808 1 S S118 1 0.333510 0.166785 0.610786 1 S S119 1 0.416668 0.291852 0.610680 1 S S120 1 0.500000 0.416929 0.610592 1 S S121 1 0.583498 0.541995 0.610511 1 S S122 1 0.666888 0.667102 0.610458 1 S S123 1 0.749129 0.792435 0.611187 1 S S124 1 0.832224 0.917065 0.611239 1 S S125 1 0.416912 0.042163 0.610881 1 S S126 1 0.500000 0.166999 0.610796 1 S S127 1 0.583332 0.291852 0.610680 1 S S128 1 0.666815 0.416724 0.610588 1 S S129 1 0.750402 0.541724 0.610426 1 S S130 1 0.833995 0.667019 0.610035 1 S S131 1 0.915218 0.792439 0.609842 1 S S132 1 0.000000 0.915951 0.610081 1 S S133 1 0.583088 0.042163 0.610881 1 S S134 1 0.666490 0.166785 0.610786 1 S S135 1 0.750006 0.291316 0.610713 1 S S136 1 0.833446 0.415992 0.610684 1 S S137 1 0.916862 0.540481 0.611141 1 S S138 1 -0.000000 0.665104 0.609816 1 S S139 1 0.749503 0.041829 0.610808 1 S S140 1 0.833246 0.166194 0.610713 1 S S141 1 0.916660 0.290807 0.610750 1 S S142 1 -0.000000 0.415538 0.610716 1 S S143 1 0.916491 0.041141 0.610546 1 S S144 1 0.000000 0.165898 0.610648 1