# generated using pymatgen data_ScW48S95 _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 ScW48S95 _chemical_formula_sum 'Sc1 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 Sc Sc1 1 0.083335 0.792722 0.357366 1 W W2 1 0.002291 0.751125 0.514642 1 W W3 1 0.083333 0.872813 0.515087 1 W W4 1 -0.000004 0.500560 0.500487 1 W W5 1 0.083333 0.626284 0.506591 1 W W6 1 0.164375 0.751125 0.514643 1 W W7 1 0.248727 0.874323 0.506517 1 W W8 1 0.000048 0.250050 0.498065 1 W W9 1 0.083333 0.375369 0.498650 1 W W10 1 0.166671 0.500559 0.500487 1 W W11 1 0.249257 0.626010 0.502020 1 W W12 1 0.331968 0.750023 0.501842 1 W W13 1 0.416243 0.874638 0.500334 1 W W14 1 0.000649 -0.001056 0.502350 1 W W15 1 0.083333 0.124771 0.499271 1 W W16 1 0.166618 0.250050 0.498065 1 W W17 1 0.249914 0.375260 0.498016 1 W W18 1 0.333087 0.500458 0.498283 1 W W19 1 0.416401 0.625151 0.498495 1 W W20 1 0.499625 0.749882 0.498280 1 W W21 1 0.583333 0.874760 0.498577 1 W W22 1 0.166017 -0.001056 0.502350 1 W W23 1 0.249677 0.124653 0.498790 1 W W24 1 0.333193 0.249970 0.497524 1 W W25 1 0.416552 0.375139 0.497125 1 W W26 1 0.499904 0.500130 0.497112 1 W W27 1 0.583333 0.625060 0.497389 1 W W28 1 0.667042 0.749882 0.498280 1 W W29 1 0.750423 0.874638 0.500334 1 W W30 1 0.332830 -0.000296 0.500553 1 W W31 1 0.416470 0.124798 0.498147 1 W W32 1 0.499918 0.249947 0.497126 1 W W33 1 0.583333 0.375056 0.496773 1 W W34 1 0.666763 0.500130 0.497112 1 W W35 1 0.750265 0.625151 0.498495 1 W W36 1 0.834698 0.750023 0.501841 1 W W37 1 0.917940 0.874323 0.506517 1 W W38 1 0.499793 -0.000305 0.498832 1 W W39 1 0.583333 0.124813 0.497810 1 W W40 1 0.666748 0.249947 0.497126 1 W W41 1 0.750115 0.375139 0.497125 1 W W42 1 0.833580 0.500458 0.498283 1 W W43 1 0.917409 0.626010 0.502020 1 W W44 1 0.666874 -0.000305 0.498832 1 W W45 1 0.750196 0.124798 0.498147 1 W W46 1 0.833473 0.249970 0.497524 1 W W47 1 0.916753 0.375261 0.498016 1 W W48 1 0.833837 -0.000296 0.500553 1 W W49 1 0.916990 0.124653 0.498790 1 S S50 1 0.163549 0.911410 0.395807 1 S S51 1 0.083333 0.544211 0.392163 1 S S52 1 0.162895 0.671554 0.395708 1 S S53 1 0.243084 0.792032 0.395525 1 S S54 1 0.330844 0.915414 0.392091 1 S S55 1 0.083333 0.292033 0.387523 1 S S56 1 0.166393 0.417804 0.388291 1 S S57 1 0.248870 0.543379 0.389526 1 S S58 1 0.331655 0.667449 0.390003 1 S S59 1 0.414570 0.791573 0.389397 1 S S60 1 0.499178 0.916170 0.388483 1 S S61 1 0.083333 0.040162 0.390568 1 S S62 1 0.166415 0.166166 0.387909 1 S S63 1 0.249729 0.291840 0.387080 1 S S64 1 0.332859 0.417259 0.387046 1 S S65 1 0.416039 0.542158 0.387103 1 S S66 1 0.499426 0.666853 0.387164 1 S S67 1 0.583333 0.791576 0.387627 1 S S68 1 0.667489 0.916170 0.388483 1 S S69 1 0.248777 0.040079 0.389864 1 S S70 1 0.332839 0.166093 0.387427 1 S S71 1 0.416396 0.291606 0.386477 1 S S72 1 0.499803 0.416813 0.386210 1 S S73 1 0.583333 0.541869 0.386376 1 S S74 1 0.667241 0.666853 0.387164 1 S S75 1 0.752096 0.791573 0.389397 1 S S76 1 0.835822 0.915415 0.392091 1 S S77 1 0.415800 0.040850 0.388462 1 S S78 1 0.499790 0.166197 0.386957 1 S S79 1 0.583333 0.291506 0.386249 1 S S80 1 0.666864 0.416813 0.386210 1 S S81 1 0.750627 0.542158 0.387103 1 S S82 1 0.835012 0.667449 0.390002 1 S S83 1 0.923582 0.792032 0.395525 1 S S84 1 0.003117 0.911410 0.395807 1 S S85 1 0.583333 0.041032 0.387835 1 S S86 1 0.666877 0.166197 0.386958 1 S S87 1 0.750271 0.291607 0.386478 1 S S88 1 0.833808 0.417259 0.387046 1 S S89 1 0.917797 0.543379 0.389525 1 S S90 1 0.003772 0.671553 0.395707 1 S S91 1 0.750866 0.040850 0.388463 1 S S92 1 0.833827 0.166093 0.387427 1 S S93 1 0.916938 0.291840 0.387080 1 S S94 1 0.000274 0.417804 0.388291 1 S S95 1 0.917890 0.040079 0.389864 1 S S96 1 0.000252 0.166166 0.387909 1 S S97 1 0.083333 0.791603 0.627982 1 S S98 1 0.167954 0.918175 0.619067 1 S S99 1 0.083333 0.540514 0.612895 1 S S100 1 0.167672 0.665040 0.618836 1 S S101 1 0.252162 0.791678 0.618698 1 S S102 1 0.334578 0.917147 0.612762 1 S S103 1 0.083333 0.291713 0.608866 1 S S104 1 0.166927 0.416366 0.609706 1 S S105 1 0.250691 0.541537 0.610793 1 S S106 1 0.334097 0.666317 0.611222 1 S S107 1 0.417167 0.791142 0.610580 1 S S108 1 0.500386 0.916498 0.609834 1 S S109 1 0.083333 0.042317 0.611789 1 S S110 1 0.166707 0.166973 0.609355 1 S S111 1 0.250159 0.291735 0.608502 1 S S112 1 0.333568 0.416712 0.608414 1 S S113 1 0.416982 0.541554 0.608640 1 S S114 1 0.500246 0.666463 0.608672 1 S S115 1 0.583333 0.791295 0.608836 1 S S116 1 0.666281 0.916498 0.609834 1 S S117 1 0.249889 0.042160 0.611055 1 S S118 1 0.333317 0.166841 0.608730 1 S S119 1 0.416722 0.291772 0.607897 1 S S120 1 0.500083 0.416672 0.607660 1 S S121 1 0.583333 0.541598 0.607849 1 S S122 1 0.666421 0.666463 0.608672 1 S S123 1 0.749500 0.791142 0.610580 1 S S124 1 0.832089 0.917147 0.612762 1 S S125 1 0.416922 0.041960 0.609798 1 S S126 1 0.500029 0.166837 0.608332 1 S S127 1 0.583333 0.291758 0.607630 1 S S128 1 0.666584 0.416672 0.607660 1 S S129 1 0.749684 0.541554 0.608640 1 S S130 1 0.832569 0.666317 0.611222 1 S S131 1 0.914506 0.791679 0.618697 1 S S132 1 -0.001288 0.918175 0.619067 1 S S133 1 0.583333 0.041716 0.609054 1 S S134 1 0.666637 0.166837 0.608332 1 S S135 1 0.749945 0.291772 0.607897 1 S S136 1 0.833098 0.416712 0.608415 1 S S137 1 0.915976 0.541537 0.610793 1 S S138 1 -0.001006 0.665040 0.618835 1 S S139 1 0.749745 0.041960 0.609798 1 S S140 1 0.833350 0.166842 0.608730 1 S S141 1 0.916508 0.291735 0.608502 1 S S142 1 -0.000260 0.416366 0.609706 1 S S143 1 0.916778 0.042161 0.611055 1 S S144 1 -0.000040 0.166972 0.609355 1