# 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 0.791878 0.386837 1 W W2 1 0.002133 0.750977 0.512513 1 W W3 1 0.083333 0.872996 0.512640 1 W W4 1 -0.000257 0.499873 0.500275 1 W W5 1 0.083333 0.623899 0.505967 1 W W6 1 0.164533 0.750977 0.512513 1 W W7 1 0.251070 0.875514 0.505487 1 W W8 1 0.000049 0.250070 0.498062 1 W W9 1 0.083333 0.375074 0.498538 1 W W10 1 0.166924 0.499873 0.500275 1 W W11 1 0.249592 0.625355 0.502091 1 W W12 1 0.332716 0.750100 0.501600 1 W W13 1 0.416976 0.874767 0.499649 1 W W14 1 0.000147 -0.000456 0.502288 1 W W15 1 0.083333 0.124861 0.499363 1 W W16 1 0.166618 0.250069 0.498062 1 W W17 1 0.250072 0.375072 0.498070 1 W W18 1 0.333361 0.500174 0.498538 1 W W19 1 0.416463 0.625095 0.498871 1 W W20 1 0.499922 0.749750 0.498221 1 W W21 1 0.583333 0.874693 0.498147 1 W W22 1 0.166520 -0.000457 0.502287 1 W W23 1 0.249864 0.125001 0.498764 1 W W24 1 0.333278 0.250036 0.497613 1 W W25 1 0.416661 0.375146 0.497354 1 W W26 1 0.499988 0.500136 0.497646 1 W W27 1 0.583333 0.624937 0.497879 1 W W28 1 0.666744 0.749750 0.498221 1 W W29 1 0.749691 0.874767 0.499649 1 W W30 1 0.333396 0.000214 0.500027 1 W W31 1 0.416618 0.125034 0.498008 1 W W32 1 0.499989 0.250062 0.497132 1 W W33 1 0.583333 0.375134 0.497073 1 W W34 1 0.666679 0.500136 0.497646 1 W W35 1 0.750204 0.625095 0.498871 1 W W36 1 0.833951 0.750100 0.501600 1 W W37 1 0.915596 0.875514 0.505487 1 W W38 1 0.500024 -0.000148 0.498380 1 W W39 1 0.583333 0.124930 0.497613 1 W W40 1 0.666678 0.250061 0.497132 1 W W41 1 0.750006 0.375147 0.497353 1 W W42 1 0.833305 0.500174 0.498538 1 W W43 1 0.917075 0.625355 0.502091 1 W W44 1 0.666643 -0.000148 0.498380 1 W W45 1 0.750049 0.125034 0.498009 1 W W46 1 0.833388 0.250037 0.497612 1 W W47 1 0.916595 0.375072 0.498070 1 W W48 1 0.833271 0.000214 0.500027 1 W W49 1 0.916803 0.125001 0.498764 1 S S50 1 0.165427 0.913156 0.395056 1 S S51 1 0.083334 0.542514 0.391470 1 S S52 1 0.163566 0.669272 0.395176 1 S S53 1 0.245494 0.792613 0.394698 1 S S54 1 0.332477 0.916253 0.390984 1 S S55 1 0.083333 0.291880 0.387386 1 S S56 1 0.166584 0.417257 0.388093 1 S S57 1 0.249299 0.542877 0.389523 1 S S58 1 0.331939 0.667225 0.389967 1 S S59 1 0.415217 0.791406 0.388956 1 S S60 1 0.499663 0.916322 0.387781 1 S S61 1 0.083333 0.040426 0.390495 1 S S62 1 0.166396 0.166285 0.387917 1 S S63 1 0.249811 0.291765 0.387130 1 S S64 1 0.333060 0.417128 0.387183 1 S S65 1 0.416258 0.542091 0.387492 1 S S66 1 0.499550 0.666569 0.387387 1 S S67 1 0.583333 0.791361 0.387253 1 S S68 1 0.667004 0.916322 0.387781 1 S S69 1 0.249052 0.040639 0.389628 1 S S70 1 0.332959 0.166357 0.387383 1 S S71 1 0.416458 0.291726 0.386684 1 S S72 1 0.499869 0.416951 0.386617 1 S S73 1 0.583333 0.541824 0.386862 1 S S74 1 0.667117 0.666569 0.387387 1 S S75 1 0.751449 0.791405 0.388956 1 S S76 1 0.834189 0.916253 0.390985 1 S S77 1 0.416220 0.041303 0.387978 1 S S78 1 0.499861 0.166422 0.386891 1 S S79 1 0.583333 0.291720 0.386430 1 S S80 1 0.666798 0.416952 0.386617 1 S S81 1 0.750408 0.542091 0.387492 1 S S82 1 0.834727 0.667225 0.389967 1 S S83 1 0.921173 0.792613 0.394698 1 S S84 1 0.001240 0.913156 0.395056 1 S S85 1 0.583333 0.041286 0.387359 1 S S86 1 0.666806 0.166422 0.386891 1 S S87 1 0.750208 0.291725 0.386683 1 S S88 1 0.833607 0.417128 0.387182 1 S S89 1 0.917368 0.542877 0.389523 1 S S90 1 0.003101 0.669272 0.395176 1 S S91 1 0.750447 0.041303 0.387978 1 S S92 1 0.833707 0.166357 0.387383 1 S S93 1 0.916856 0.291765 0.387129 1 S S94 1 0.000083 0.417257 0.388093 1 S S95 1 0.917615 0.040639 0.389629 1 S S96 1 0.000271 0.166285 0.387917 1 S S97 1 0.083333 0.791645 0.628986 1 S S98 1 0.169440 0.918164 0.617018 1 S S99 1 0.083333 0.539007 0.612793 1 S S100 1 0.166975 0.663902 0.617125 1 S S101 1 0.252983 0.792829 0.616686 1 S S102 1 0.336074 0.917834 0.612248 1 S S103 1 0.083333 0.291617 0.608910 1 S S104 1 0.166981 0.415898 0.609712 1 S S105 1 0.250824 0.540980 0.610898 1 S S106 1 0.334086 0.666431 0.611313 1 S S107 1 0.417708 0.791333 0.610319 1 S S108 1 0.500735 0.916642 0.609463 1 S S109 1 0.083333 0.042390 0.611806 1 S S110 1 0.166766 0.167073 0.609406 1 S S111 1 0.250167 0.291648 0.608583 1 S S112 1 0.333655 0.416510 0.608666 1 S S113 1 0.417008 0.541499 0.609092 1 S S114 1 0.500289 0.666496 0.609058 1 S S115 1 0.583333 0.791337 0.608872 1 S S116 1 0.665932 0.916642 0.609463 1 S S117 1 0.250464 0.042555 0.610922 1 S S118 1 0.333504 0.166985 0.608806 1 S S119 1 0.416828 0.291769 0.607969 1 S S120 1 0.500116 0.416641 0.608030 1 S S121 1 0.583333 0.541585 0.608503 1 S S122 1 0.666377 0.666496 0.609057 1 S S123 1 0.748959 0.791332 0.610319 1 S S124 1 0.830593 0.917834 0.612248 1 S S125 1 0.417362 0.042207 0.609536 1 S S126 1 0.500139 0.166932 0.608208 1 S S127 1 0.583333 0.291788 0.607680 1 S S128 1 0.666551 0.416642 0.608030 1 S S129 1 0.749659 0.541498 0.609091 1 S S130 1 0.832580 0.666430 0.611313 1 S S131 1 0.913683 0.792828 0.616686 1 S S132 1 -0.002774 0.918164 0.617018 1 S S133 1 0.583334 0.041819 0.608801 1 S S134 1 0.666528 0.166933 0.608208 1 S S135 1 0.749839 0.291769 0.607968 1 S S136 1 0.833012 0.416510 0.608665 1 S S137 1 0.915843 0.540980 0.610898 1 S S138 1 -0.000308 0.663901 0.617125 1 S S139 1 0.749305 0.042207 0.609536 1 S S140 1 0.833163 0.166985 0.608806 1 S S141 1 0.916500 0.291648 0.608583 1 S S142 1 -0.000314 0.415898 0.609711 1 S S143 1 0.916203 0.042555 0.610922 1 S S144 1 -0.000099 0.167073 0.609406 1