# generated using pymatgen data_MoW47S96 _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 MoW47S96 _chemical_formula_sum 'Mo1 W47 S96' _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 -0.000000 0.750011 0.500000 1 W W2 1 0.083470 0.874847 0.500000 1 W W3 1 0.000000 0.499952 0.500000 1 W W4 1 0.083111 0.624977 0.500000 1 W W5 1 0.166577 0.750183 0.500000 1 W W6 1 0.250050 0.875026 0.500000 1 W W7 1 0.000000 0.250005 0.500000 1 W W8 1 0.083330 0.375001 0.500000 1 W W9 1 0.166688 0.499995 0.500000 1 W W10 1 0.249974 0.625014 0.500000 1 W W11 1 0.333349 0.749992 0.500000 1 W W12 1 0.416665 0.875006 0.500000 1 W W13 1 -0.000000 -0.000023 0.500000 1 W W14 1 0.083327 0.124994 0.500000 1 W W15 1 0.166667 0.250000 0.500000 1 W W16 1 0.250000 0.375003 0.500000 1 W W17 1 0.333330 0.500010 0.500000 1 W W18 1 0.416657 0.625003 0.500000 1 W W19 1 0.500000 0.750000 0.500000 1 W W20 1 0.583335 0.875006 0.500000 1 W W21 1 0.166664 0.000022 0.500000 1 W W22 1 0.250001 0.125003 0.500000 1 W W23 1 0.333333 0.250001 0.500000 1 W W24 1 0.416666 0.375002 0.500000 1 W W25 1 0.500000 0.500000 0.500000 1 W W26 1 0.583343 0.625003 0.500000 1 W W27 1 0.666651 0.749992 0.500000 1 W W28 1 0.749950 0.875026 0.500000 1 W W29 1 0.333334 -0.000000 0.500000 1 W W30 1 0.416668 0.125001 0.500000 1 W W31 1 0.500000 0.250003 0.500000 1 W W32 1 0.583334 0.375002 0.500000 1 W W33 1 0.666670 0.500010 0.500000 1 W W34 1 0.750026 0.625014 0.500000 1 W W35 1 0.833423 0.750183 0.500000 1 W W36 1 0.916530 0.874847 0.500000 1 W W37 1 0.500000 0.000002 0.500000 1 W W38 1 0.583332 0.125001 0.500000 1 W W39 1 0.666667 0.250001 0.500000 1 W W40 1 0.750000 0.375003 0.500000 1 W W41 1 0.833312 0.499995 0.500000 1 W W42 1 0.916889 0.624977 0.500000 1 W W43 1 0.666666 -0.000000 0.500000 1 W W44 1 0.749999 0.125003 0.500000 1 W W45 1 0.833333 0.250000 0.500000 1 W W46 1 0.916670 0.375001 0.500000 1 W W47 1 0.833336 0.000022 0.500000 1 W W48 1 0.916673 0.124994 0.500000 1 S S49 1 0.083476 0.791738 0.389304 1 S S50 1 0.166692 0.916669 0.389245 1 S S51 1 0.083324 0.541645 0.389246 1 S S52 1 0.166544 0.666727 0.389353 1 S S53 1 0.250016 0.791684 0.389245 1 S S54 1 0.333331 0.916665 0.389215 1 S S55 1 0.083333 0.291666 0.389222 1 S S56 1 0.166665 0.416661 0.389213 1 S S57 1 0.249995 0.541671 0.389224 1 S S58 1 0.333326 0.666668 0.389224 1 S S59 1 0.416671 0.791670 0.389214 1 S S60 1 0.500000 0.916666 0.389220 1 S S61 1 0.083331 0.041659 0.389223 1 S S62 1 0.166666 0.166665 0.389223 1 S S63 1 0.250000 0.291666 0.389223 1 S S64 1 0.333333 0.416667 0.389224 1 S S65 1 0.416668 0.541666 0.389222 1 S S66 1 0.500000 0.666664 0.389223 1 S S67 1 0.583329 0.791670 0.389214 1 S S68 1 0.666669 0.916665 0.389215 1 S S69 1 0.250005 0.041667 0.389213 1 S S70 1 0.333334 0.166666 0.389223 1 S S71 1 0.416667 0.291666 0.389223 1 S S72 1 0.500000 0.416666 0.389223 1 S S73 1 0.583332 0.541666 0.389222 1 S S74 1 0.666674 0.666668 0.389224 1 S S75 1 0.749984 0.791684 0.389245 1 S S76 1 0.833308 0.916669 0.389245 1 S S77 1 0.416666 0.041665 0.389221 1 S S78 1 0.500000 0.166666 0.389222 1 S S79 1 0.583333 0.291666 0.389223 1 S S80 1 0.666667 0.416667 0.389224 1 S S81 1 0.750005 0.541671 0.389224 1 S S82 1 0.833456 0.666727 0.389353 1 S S83 1 0.916524 0.791738 0.389304 1 S S84 1 -0.000000 0.916541 0.389353 1 S S85 1 0.583334 0.041665 0.389221 1 S S86 1 0.666666 0.166666 0.389223 1 S S87 1 0.750000 0.291666 0.389223 1 S S88 1 0.833335 0.416661 0.389213 1 S S89 1 0.916676 0.541645 0.389246 1 S S90 1 -0.000000 0.666524 0.389307 1 S S91 1 0.749995 0.041667 0.389213 1 S S92 1 0.833334 0.166665 0.389223 1 S S93 1 0.916667 0.291666 0.389222 1 S S94 1 0.000000 0.416668 0.389215 1 S S95 1 0.916669 0.041659 0.389223 1 S S96 1 0.000000 0.166666 0.389221 1 S S97 1 0.083476 0.791738 0.610696 1 S S98 1 0.166692 0.916669 0.610755 1 S S99 1 0.083324 0.541645 0.610754 1 S S100 1 0.166544 0.666727 0.610647 1 S S101 1 0.250016 0.791684 0.610755 1 S S102 1 0.333331 0.916665 0.610785 1 S S103 1 0.083333 0.291666 0.610778 1 S S104 1 0.166665 0.416661 0.610787 1 S S105 1 0.249995 0.541671 0.610776 1 S S106 1 0.333326 0.666668 0.610776 1 S S107 1 0.416671 0.791670 0.610786 1 S S108 1 0.500000 0.916666 0.610780 1 S S109 1 0.083331 0.041659 0.610777 1 S S110 1 0.166666 0.166665 0.610777 1 S S111 1 0.250000 0.291666 0.610777 1 S S112 1 0.333333 0.416667 0.610776 1 S S113 1 0.416668 0.541666 0.610778 1 S S114 1 0.500000 0.666664 0.610777 1 S S115 1 0.583329 0.791670 0.610786 1 S S116 1 0.666669 0.916665 0.610785 1 S S117 1 0.250005 0.041667 0.610787 1 S S118 1 0.333334 0.166666 0.610777 1 S S119 1 0.416667 0.291666 0.610777 1 S S120 1 0.500000 0.416666 0.610777 1 S S121 1 0.583332 0.541666 0.610778 1 S S122 1 0.666674 0.666668 0.610776 1 S S123 1 0.749984 0.791684 0.610755 1 S S124 1 0.833308 0.916669 0.610755 1 S S125 1 0.416666 0.041665 0.610779 1 S S126 1 0.500000 0.166666 0.610778 1 S S127 1 0.583333 0.291666 0.610777 1 S S128 1 0.666667 0.416667 0.610776 1 S S129 1 0.750005 0.541671 0.610776 1 S S130 1 0.833456 0.666727 0.610647 1 S S131 1 0.916524 0.791738 0.610696 1 S S132 1 -0.000000 0.916541 0.610647 1 S S133 1 0.583334 0.041665 0.610779 1 S S134 1 0.666666 0.166666 0.610777 1 S S135 1 0.750000 0.291666 0.610777 1 S S136 1 0.833335 0.416661 0.610787 1 S S137 1 0.916676 0.541645 0.610754 1 S S138 1 0.000000 0.666524 0.610693 1 S S139 1 0.749995 0.041667 0.610787 1 S S140 1 0.833334 0.166665 0.610777 1 S S141 1 0.916667 0.291666 0.610778 1 S S142 1 0.000000 0.416668 0.610785 1 S S143 1 0.916669 0.041659 0.610777 1 S S144 1 0.000000 0.166666 0.610779 1