# 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 0.083645 0.792929 0.379816 1 W W2 1 0.001361 0.750723 0.508200 1 W W3 1 0.083401 0.873276 0.508328 1 W W4 1 0.000008 0.500219 0.500139 1 W W5 1 0.083307 0.625739 0.503772 1 W W6 1 0.165228 0.750815 0.508251 1 W W7 1 0.249634 0.874792 0.504103 1 W W8 1 0.000050 0.249843 0.498739 1 W W9 1 0.083326 0.375038 0.499049 1 W W10 1 0.166634 0.500223 0.500134 1 W W11 1 0.249372 0.625562 0.501263 1 W W12 1 0.332288 0.750222 0.501071 1 W W13 1 0.416483 0.874897 0.500201 1 W W14 1 0.000262 -0.000808 0.501581 1 W W15 1 0.083337 0.124621 0.499548 1 W W16 1 0.166613 0.249845 0.498738 1 W W17 1 0.249868 0.375044 0.498678 1 W W18 1 0.333055 0.500277 0.498842 1 W W19 1 0.416363 0.625210 0.498981 1 W W20 1 0.499707 0.750057 0.498787 1 W W21 1 0.583340 0.874950 0.499018 1 W W22 1 0.166409 -0.000832 0.501595 1 W W23 1 0.249825 0.124654 0.499281 1 W W24 1 0.333196 0.249922 0.498448 1 W W25 1 0.416534 0.375101 0.498116 1 W W26 1 0.499884 0.500173 0.498112 1 W W27 1 0.583320 0.625160 0.498271 1 W W28 1 0.666941 0.750052 0.498799 1 W W29 1 0.750194 0.874873 0.500145 1 W W30 1 0.333141 -0.000188 0.500471 1 W W31 1 0.416580 0.124901 0.498881 1 W W32 1 0.499940 0.250014 0.498128 1 W W33 1 0.583328 0.375112 0.497882 1 W W34 1 0.666761 0.500168 0.498129 1 W W35 1 0.750272 0.625197 0.499014 1 W W36 1 0.834337 0.750200 0.501076 1 W W37 1 0.917144 0.874715 0.503963 1 W W38 1 0.499928 -0.000114 0.499266 1 W W39 1 0.583339 0.124955 0.498603 1 W W40 1 0.666726 0.250011 0.498129 1 W W41 1 0.750121 0.375099 0.498125 1 W W42 1 0.833593 0.500275 0.498864 1 W W43 1 0.917271 0.625564 0.501273 1 W W44 1 0.666758 -0.000120 0.499246 1 W W45 1 0.750100 0.124890 0.498869 1 W W46 1 0.833465 0.249919 0.498451 1 W W47 1 0.916784 0.375039 0.498686 1 W W48 1 0.833554 -0.000202 0.500405 1 W W49 1 0.916844 0.124652 0.499272 1 S S50 1 0.164972 0.912984 0.393681 1 S S51 1 0.083318 0.543089 0.390868 1 S S52 1 0.164234 0.669771 0.393361 1 S S53 1 0.245314 0.792272 0.393223 1 S S54 1 0.332059 0.916039 0.390951 1 S S55 1 0.083332 0.291683 0.388106 1 S S56 1 0.166427 0.417214 0.388529 1 S S57 1 0.249214 0.542758 0.389279 1 S S58 1 0.332066 0.667304 0.389682 1 S S59 1 0.415240 0.791729 0.389233 1 S S60 1 0.499528 0.916459 0.388699 1 S S61 1 0.083350 0.040397 0.390106 1 S S62 1 0.166497 0.166131 0.388410 1 S S63 1 0.249761 0.291633 0.387860 1 S S64 1 0.332929 0.416996 0.387820 1 S S65 1 0.416155 0.542059 0.387862 1 S S66 1 0.499552 0.666884 0.387866 1 S S67 1 0.583329 0.791721 0.388125 1 S S68 1 0.667142 0.916457 0.388670 1 S S69 1 0.249275 0.040520 0.389676 1 S S70 1 0.333003 0.166239 0.388176 1 S S71 1 0.416420 0.291616 0.387504 1 S S72 1 0.499826 0.416840 0.387304 1 S S73 1 0.583328 0.541900 0.387426 1 S S74 1 0.667096 0.666874 0.387883 1 S S75 1 0.751397 0.791696 0.389219 1 S S76 1 0.834654 0.915997 0.390892 1 S S77 1 0.416146 0.041190 0.388821 1 S S78 1 0.499842 0.166410 0.387812 1 S S79 1 0.583333 0.291633 0.387327 1 S S80 1 0.666829 0.416842 0.387313 1 S S81 1 0.750490 0.542051 0.387887 1 S S82 1 0.834552 0.667276 0.389714 1 S S83 1 0.921245 0.792121 0.393123 1 S S84 1 0.001799 0.913072 0.393660 1 S S85 1 0.583337 0.041364 0.388334 1 S S86 1 0.666830 0.166408 0.387807 1 S S87 1 0.750243 0.291617 0.387509 1 S S88 1 0.833725 0.416997 0.387831 1 S S89 1 0.917427 0.542753 0.389292 1 S S90 1 0.002365 0.669746 0.393276 1 S S91 1 0.750529 0.041185 0.388790 1 S S92 1 0.833670 0.166239 0.388168 1 S S93 1 0.916896 0.291632 0.387865 1 S S94 1 0.000218 0.417210 0.388537 1 S S95 1 0.917406 0.040535 0.389639 1 S S96 1 0.000173 0.166130 0.388409 1 S S97 1 0.083324 0.791638 0.620317 1 S S98 1 0.167370 0.917466 0.615863 1 S S99 1 0.083315 0.540906 0.611848 1 S S100 1 0.167117 0.665778 0.615535 1 S S101 1 0.251126 0.791659 0.615814 1 S S102 1 0.334394 0.917040 0.612371 1 S S103 1 0.083331 0.291517 0.609523 1 S S104 1 0.166767 0.416371 0.609967 1 S S105 1 0.250263 0.541526 0.610692 1 S S106 1 0.333596 0.666600 0.610903 1 S S107 1 0.416871 0.791409 0.610501 1 S S108 1 0.500328 0.916623 0.610155 1 S S109 1 0.083333 0.041805 0.611441 1 S S110 1 0.166656 0.166681 0.609842 1 S S111 1 0.250016 0.291608 0.609294 1 S S112 1 0.333393 0.416675 0.609157 1 S S113 1 0.416741 0.541668 0.609265 1 S S114 1 0.500075 0.666658 0.609281 1 S S115 1 0.583323 0.791493 0.609426 1 S S116 1 0.666375 0.916618 0.610127 1 S S117 1 0.249962 0.041866 0.611007 1 S S118 1 0.333309 0.166740 0.609520 1 S S119 1 0.416664 0.291751 0.608869 1 S S120 1 0.500002 0.416737 0.608680 1 S S121 1 0.583319 0.541723 0.608810 1 S S122 1 0.666553 0.666656 0.609298 1 S S123 1 0.749776 0.791423 0.610514 1 S S124 1 0.832367 0.916979 0.612199 1 S S125 1 0.416917 0.041898 0.610210 1 S S126 1 0.500050 0.166844 0.609200 1 S S127 1 0.583332 0.291795 0.608697 1 S S128 1 0.666648 0.416731 0.608690 1 S S129 1 0.749902 0.541655 0.609294 1 S S130 1 0.833040 0.666591 0.610921 1 S S131 1 0.915582 0.791659 0.615744 1 S S132 1 -0.000707 0.917432 0.615736 1 S S133 1 0.583348 0.041782 0.609697 1 S S134 1 0.666632 0.166835 0.609195 1 S S135 1 0.749996 0.291745 0.608872 1 S S136 1 0.833262 0.416670 0.609168 1 S S137 1 0.916391 0.541524 0.610715 1 S S138 1 -0.000475 0.665806 0.615592 1 S S139 1 0.749782 0.041873 0.610184 1 S S140 1 0.833362 0.166734 0.609508 1 S S141 1 0.916643 0.291604 0.609297 1 S S142 1 -0.000117 0.416365 0.609972 1 S S143 1 0.916695 0.041854 0.610985 1 S S144 1 0.000010 0.166677 0.609842 1