# generated using pymatgen data_MoW48S95 _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 MoW48S95 _chemical_formula_sum 'Mo1 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 Mo Mo1 1 0.083333 0.792083 0.383964 1 W W2 1 0.002676 0.751272 0.511663 1 W W3 1 0.083334 0.872498 0.511978 1 W W4 1 -0.000132 0.500052 0.500239 1 W W5 1 0.083333 0.624310 0.505550 1 W W6 1 0.163991 0.751272 0.511662 1 W W7 1 0.250680 0.875291 0.505202 1 W W8 1 0.000065 0.249888 0.498228 1 W W9 1 0.083333 0.375088 0.498658 1 W W10 1 0.166798 0.500052 0.500239 1 W W11 1 0.249422 0.625551 0.501774 1 W W12 1 0.332496 0.750204 0.501365 1 W W13 1 0.416752 0.874760 0.499747 1 W W14 1 0.000228 -0.000725 0.502050 1 W W15 1 0.083333 0.124427 0.499383 1 W W16 1 0.166601 0.249888 0.498227 1 W W17 1 0.249914 0.375065 0.498226 1 W W18 1 0.333204 0.500472 0.498540 1 W W19 1 0.416165 0.625353 0.498792 1 W W20 1 0.499773 0.749871 0.498178 1 W W21 1 0.583334 0.874730 0.498279 1 W W22 1 0.166439 -0.000725 0.502050 1 W W23 1 0.249637 0.124691 0.498844 1 W W24 1 0.333186 0.249929 0.497894 1 W W25 1 0.416514 0.375237 0.497623 1 W W26 1 0.499923 0.500301 0.497746 1 W W27 1 0.583333 0.625262 0.497854 1 W W28 1 0.666894 0.749871 0.498178 1 W W29 1 0.749914 0.874760 0.499747 1 W W30 1 0.333233 -0.000035 0.500135 1 W W31 1 0.416544 0.124907 0.498317 1 W W32 1 0.499882 0.250027 0.497573 1 W W33 1 0.583333 0.375298 0.497412 1 W W34 1 0.666744 0.500301 0.497746 1 W W35 1 0.750501 0.625354 0.498792 1 W W36 1 0.834170 0.750204 0.501366 1 W W37 1 0.915987 0.875291 0.505202 1 W W38 1 0.499874 -0.000248 0.498674 1 W W39 1 0.583333 0.124824 0.498033 1 W W40 1 0.666785 0.250027 0.497573 1 W W41 1 0.750153 0.375237 0.497623 1 W W42 1 0.833462 0.500472 0.498540 1 W W43 1 0.917245 0.625551 0.501775 1 W W44 1 0.666792 -0.000248 0.498674 1 W W45 1 0.750123 0.124907 0.498317 1 W W46 1 0.833481 0.249929 0.497894 1 W W47 1 0.916752 0.375065 0.498226 1 W W48 1 0.833434 -0.000035 0.500136 1 W W49 1 0.917030 0.124691 0.498845 1 S S50 1 0.165328 0.912881 0.394332 1 S S51 1 0.083333 0.542718 0.391188 1 S S52 1 0.163419 0.669478 0.394350 1 S S53 1 0.245258 0.792660 0.393918 1 S S54 1 0.332273 0.916112 0.390812 1 S S55 1 0.083333 0.291762 0.387581 1 S S56 1 0.166512 0.417342 0.388160 1 S S57 1 0.249108 0.543029 0.389292 1 S S58 1 0.331705 0.667432 0.389588 1 S S59 1 0.415047 0.791540 0.388782 1 S S60 1 0.499550 0.916285 0.387905 1 S S61 1 0.083333 0.040096 0.390117 1 S S62 1 0.166319 0.166022 0.388009 1 S S63 1 0.249733 0.291673 0.387354 1 S S64 1 0.332913 0.417243 0.387426 1 S S65 1 0.416111 0.542301 0.387529 1 S S66 1 0.499393 0.666777 0.387343 1 S S67 1 0.583333 0.791497 0.387295 1 S S68 1 0.667116 0.916285 0.387903 1 S S69 1 0.249011 0.040369 0.389474 1 S S70 1 0.332845 0.166158 0.387679 1 S S71 1 0.416377 0.291708 0.387065 1 S S72 1 0.499805 0.417030 0.386923 1 S S73 1 0.583333 0.542042 0.387013 1 S S74 1 0.667273 0.666777 0.387342 1 S S75 1 0.751620 0.791540 0.388782 1 S S76 1 0.834394 0.916112 0.390813 1 S S77 1 0.416079 0.041154 0.388181 1 S S78 1 0.499835 0.166340 0.387325 1 S S79 1 0.583334 0.291713 0.386971 1 S S80 1 0.666862 0.417029 0.386922 1 S S81 1 0.750556 0.542301 0.387529 1 S S82 1 0.834962 0.667433 0.389588 1 S S83 1 0.921409 0.792661 0.393918 1 S S84 1 0.001339 0.912881 0.394332 1 S S85 1 0.583333 0.041169 0.387722 1 S S86 1 0.666831 0.166340 0.387325 1 S S87 1 0.750290 0.291708 0.387065 1 S S88 1 0.833753 0.417243 0.387427 1 S S89 1 0.917559 0.543029 0.389292 1 S S90 1 0.003247 0.669478 0.394351 1 S S91 1 0.750588 0.041154 0.388181 1 S S92 1 0.833822 0.166158 0.387679 1 S S93 1 0.916934 0.291673 0.387354 1 S S94 1 0.000155 0.417342 0.388160 1 S S95 1 0.917656 0.040369 0.389475 1 S S96 1 0.000347 0.166022 0.388009 1 S S97 1 0.083334 0.791635 0.628692 1 S S98 1 0.169046 0.917825 0.616887 1 S S99 1 0.083333 0.539494 0.612750 1 S S100 1 0.166851 0.664394 0.616842 1 S S101 1 0.252438 0.792653 0.616480 1 S S102 1 0.335586 0.917540 0.612386 1 S S103 1 0.083334 0.291516 0.608985 1 S S104 1 0.166892 0.416097 0.609820 1 S S105 1 0.250562 0.541375 0.610930 1 S S106 1 0.333704 0.666667 0.611373 1 S S107 1 0.417351 0.791324 0.610425 1 S S108 1 0.500565 0.916484 0.609657 1 S S109 1 0.083334 0.041871 0.611919 1 S S110 1 0.166635 0.166732 0.609543 1 S S111 1 0.250012 0.291601 0.608754 1 S S112 1 0.333425 0.416752 0.608749 1 S S113 1 0.416813 0.541808 0.609105 1 S S114 1 0.500108 0.666685 0.609037 1 S S115 1 0.583333 0.791367 0.608913 1 S S116 1 0.666102 0.916484 0.609657 1 S S117 1 0.250168 0.042124 0.611092 1 S S118 1 0.333255 0.166736 0.608980 1 S S119 1 0.416624 0.291806 0.608253 1 S S120 1 0.499994 0.416856 0.608211 1 S S121 1 0.583333 0.541891 0.608447 1 S S122 1 0.666559 0.666685 0.609037 1 S S123 1 0.749316 0.791324 0.610425 1 S S124 1 0.831080 0.917540 0.612386 1 S S125 1 0.417088 0.041972 0.609804 1 S S126 1 0.500037 0.166814 0.608543 1 S S127 1 0.583333 0.291847 0.607982 1 S S128 1 0.666673 0.416856 0.608211 1 S S129 1 0.749853 0.541808 0.609105 1 S S130 1 0.832963 0.666667 0.611373 1 S S131 1 0.914229 0.792654 0.616480 1 S S132 1 -0.002379 0.917825 0.616888 1 S S133 1 0.583333 0.041608 0.609053 1 S S134 1 0.666630 0.166814 0.608544 1 S S135 1 0.750042 0.291806 0.608253 1 S S136 1 0.833241 0.416752 0.608749 1 S S137 1 0.916104 0.541375 0.610930 1 S S138 1 -0.000184 0.664394 0.616842 1 S S139 1 0.749578 0.041972 0.609804 1 S S140 1 0.833412 0.166736 0.608981 1 S S141 1 0.916655 0.291601 0.608755 1 S S142 1 -0.000225 0.416097 0.609820 1 S S143 1 0.916498 0.042124 0.611093 1 S S144 1 0.000032 0.166732 0.609543 1