# generated using pymatgen data_FeW48S95 _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 FeW48S95 _chemical_formula_sum 'Fe1 W48 S95' _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 0.083333 0.791664 0.376824 1 W W2 1 0.001505 0.750778 0.507790 1 W W3 1 0.083333 0.873475 0.507769 1 W W4 1 0.000098 0.500508 0.500236 1 W W5 1 0.083332 0.626080 0.503697 1 W W6 1 0.165162 0.750777 0.507790 1 W W7 1 0.248956 0.874466 0.503532 1 W W8 1 0.000105 0.249976 0.498883 1 W W9 1 0.083334 0.375269 0.499283 1 W W10 1 0.166569 0.500508 0.500236 1 W W11 1 0.249380 0.625771 0.500878 1 W W12 1 0.332330 0.750150 0.500635 1 W W13 1 0.416301 0.874729 0.499931 1 W W14 1 0.000382 -0.000836 0.501035 1 W W15 1 0.083333 0.124531 0.499374 1 W W16 1 0.166562 0.249976 0.498883 1 W W17 1 0.249836 0.375194 0.498995 1 W W18 1 0.333055 0.500514 0.499000 1 W W19 1 0.416230 0.625305 0.498863 1 W W20 1 0.499703 0.749959 0.498602 1 W W21 1 0.583333 0.874768 0.498904 1 W W22 1 0.166284 -0.000836 0.501035 1 W W23 1 0.249598 0.124614 0.499292 1 W W24 1 0.333098 0.249913 0.498875 1 W W25 1 0.416456 0.375198 0.498658 1 W W26 1 0.499939 0.500238 0.498438 1 W W27 1 0.583333 0.625221 0.498286 1 W W28 1 0.666964 0.749959 0.498602 1 W W29 1 0.750366 0.874729 0.499931 1 W W30 1 0.332888 -0.000379 0.500263 1 W W31 1 0.416456 0.124782 0.499225 1 W W32 1 0.499876 0.249920 0.498849 1 W W33 1 0.583333 0.375196 0.498562 1 W W34 1 0.666728 0.500238 0.498438 1 W W35 1 0.750436 0.625305 0.498863 1 W W36 1 0.834337 0.750150 0.500635 1 W W37 1 0.917711 0.874466 0.503532 1 W W38 1 0.499779 -0.000299 0.499379 1 W W39 1 0.583333 0.124743 0.499111 1 W W40 1 0.666790 0.249920 0.498849 1 W W41 1 0.750211 0.375198 0.498657 1 W W42 1 0.833611 0.500514 0.499000 1 W W43 1 0.917285 0.625771 0.500878 1 W W44 1 0.666887 -0.000299 0.499379 1 W W45 1 0.750211 0.124782 0.499226 1 W W46 1 0.833569 0.249913 0.498875 1 W W47 1 0.916831 0.375194 0.498994 1 W W48 1 0.833779 -0.000379 0.500263 1 W W49 1 0.917069 0.124614 0.499291 1 S S50 1 0.165025 0.913378 0.392541 1 S S51 1 0.083333 0.543269 0.390740 1 S S52 1 0.164106 0.669575 0.392587 1 S S53 1 0.245785 0.792140 0.392402 1 S S54 1 0.331780 0.915868 0.390605 1 S S55 1 0.083334 0.291873 0.388273 1 S S56 1 0.166454 0.417425 0.388782 1 S S57 1 0.249176 0.542852 0.389254 1 S S58 1 0.332152 0.667256 0.389165 1 S S59 1 0.415249 0.791638 0.388893 1 S S60 1 0.499451 0.916331 0.388614 1 S S61 1 0.083333 0.040541 0.389542 1 S S62 1 0.166474 0.166267 0.388439 1 S S63 1 0.249775 0.291770 0.388207 1 S S64 1 0.332952 0.417070 0.388222 1 S S65 1 0.416183 0.542060 0.388020 1 S S66 1 0.499575 0.666819 0.387756 1 S S67 1 0.583334 0.791632 0.387924 1 S S68 1 0.667216 0.916331 0.388614 1 S S69 1 0.249213 0.040543 0.389404 1 S S70 1 0.332964 0.166250 0.388508 1 S S71 1 0.416458 0.291615 0.388223 1 S S72 1 0.499846 0.416818 0.387910 1 S S73 1 0.583333 0.541873 0.387639 1 S S74 1 0.667092 0.666819 0.387756 1 S S75 1 0.751419 0.791638 0.388892 1 S S76 1 0.834887 0.915868 0.390605 1 S S77 1 0.416055 0.041108 0.388932 1 S S78 1 0.499829 0.166331 0.388447 1 S S79 1 0.583333 0.291573 0.388233 1 S S80 1 0.666821 0.416818 0.387910 1 S S81 1 0.750483 0.542060 0.388020 1 S S82 1 0.834514 0.667255 0.389165 1 S S83 1 0.920882 0.792140 0.392402 1 S S84 1 0.001641 0.913378 0.392541 1 S S85 1 0.583333 0.041267 0.388637 1 S S86 1 0.666838 0.166331 0.388448 1 S S87 1 0.750209 0.291615 0.388222 1 S S88 1 0.833715 0.417069 0.388222 1 S S89 1 0.917491 0.542851 0.389254 1 S S90 1 0.002560 0.669575 0.392587 1 S S91 1 0.750612 0.041108 0.388933 1 S S92 1 0.833703 0.166249 0.388508 1 S S93 1 0.916892 0.291770 0.388207 1 S S94 1 0.000213 0.417425 0.388782 1 S S95 1 0.917454 0.040543 0.389403 1 S S96 1 0.000193 0.166267 0.388439 1 S S97 1 0.083334 0.791672 0.620184 1 S S98 1 0.166997 0.917186 0.615470 1 S S99 1 0.083333 0.541193 0.611980 1 S S100 1 0.167130 0.666172 0.615503 1 S S101 1 0.250849 0.791578 0.615343 1 S S102 1 0.333930 0.916745 0.611781 1 S S103 1 0.083333 0.291654 0.609676 1 S S104 1 0.166715 0.416679 0.610211 1 S S105 1 0.250259 0.541941 0.610753 1 S S106 1 0.333477 0.666737 0.610854 1 S S107 1 0.416764 0.791273 0.610389 1 S S108 1 0.500159 0.916328 0.610069 1 S S109 1 0.083333 0.041657 0.611229 1 S S110 1 0.166518 0.166637 0.609875 1 S S111 1 0.249826 0.291711 0.609556 1 S S112 1 0.333260 0.416917 0.609475 1 S S113 1 0.416678 0.541932 0.609437 1 S S114 1 0.500018 0.666697 0.609262 1 S S115 1 0.583333 0.791386 0.609306 1 S S116 1 0.666508 0.916328 0.610069 1 S S117 1 0.249671 0.041666 0.610904 1 S S118 1 0.333056 0.166577 0.609734 1 S S119 1 0.416504 0.291772 0.609348 1 S S120 1 0.499936 0.416916 0.609160 1 S S121 1 0.583333 0.541906 0.609025 1 S S122 1 0.666648 0.666696 0.609263 1 S S123 1 0.749903 0.791273 0.610389 1 S S124 1 0.832736 0.916745 0.611781 1 S S125 1 0.416638 0.041543 0.610283 1 S S126 1 0.499902 0.166571 0.609656 1 S S127 1 0.583333 0.291767 0.609257 1 S S128 1 0.666731 0.416916 0.609160 1 S S129 1 0.749989 0.541932 0.609437 1 S S130 1 0.833188 0.666737 0.610854 1 S S131 1 0.915817 0.791578 0.615343 1 S S132 1 -0.000331 0.917186 0.615470 1 S S133 1 0.583333 0.041433 0.609876 1 S S134 1 0.666765 0.166571 0.609656 1 S S135 1 0.750163 0.291772 0.609348 1 S S136 1 0.833406 0.416916 0.609476 1 S S137 1 0.916408 0.541941 0.610752 1 S S138 1 -0.000467 0.666173 0.615503 1 S S139 1 0.750028 0.041544 0.610283 1 S S140 1 0.833611 0.166577 0.609735 1 S S141 1 0.916841 0.291712 0.609555 1 S S142 1 -0.000048 0.416679 0.610212 1 S S143 1 0.916996 0.041666 0.610904 1 S S144 1 0.000149 0.166637 0.609875 1