# generated using pymatgen data_MnW47S96 _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 MnW47S96 _chemical_formula_sum 'Mn1 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 Mn Mn1 1 0.000000 0.750016 0.500000 1 W W2 1 0.083036 0.874433 0.500001 1 W W3 1 0.000000 0.500451 0.499999 1 W W4 1 0.082954 0.625504 0.499999 1 W W5 1 0.166022 0.750045 0.500001 1 W W6 1 0.249608 0.874750 0.500001 1 W W7 1 0.000000 0.250089 0.500000 1 W W8 1 0.083286 0.375333 0.500000 1 W W9 1 0.166431 0.500576 0.499999 1 W W10 1 0.249607 0.625239 0.500000 1 W W11 1 0.332785 0.749888 0.500000 1 W W12 1 0.416477 0.874760 0.500000 1 W W13 1 -0.000000 -0.000426 0.500001 1 W W14 1 0.083235 0.124818 0.500000 1 W W15 1 0.166572 0.250061 0.500000 1 W W16 1 0.249873 0.375268 0.500000 1 W W17 1 0.333168 0.500227 0.500000 1 W W18 1 0.416518 0.625103 0.500000 1 W W19 1 0.500000 0.749875 0.500000 1 W W20 1 0.583523 0.874760 0.500000 1 W W21 1 0.166231 -0.000471 0.500001 1 W W22 1 0.249780 0.124817 0.500000 1 W W23 1 0.333200 0.250019 0.500000 1 W W24 1 0.416607 0.375127 0.500000 1 W W25 1 0.500000 0.500149 0.500000 1 W W26 1 0.583482 0.625103 0.500000 1 W W27 1 0.667215 0.749888 0.500000 1 W W28 1 0.750392 0.874750 0.500000 1 W W29 1 0.333061 -0.000260 0.500000 1 W W30 1 0.416580 0.124849 0.500000 1 W W31 1 0.500000 0.250005 0.500000 1 W W32 1 0.583393 0.375127 0.500000 1 W W33 1 0.666832 0.500228 0.500000 1 W W34 1 0.750393 0.625239 0.500000 1 W W35 1 0.833978 0.750045 0.500000 1 W W36 1 0.916964 0.874433 0.500000 1 W W37 1 0.500000 -0.000221 0.500000 1 W W38 1 0.583420 0.124849 0.500000 1 W W39 1 0.666800 0.250019 0.500000 1 W W40 1 0.750127 0.375268 0.500000 1 W W41 1 0.833569 0.500576 0.499999 1 W W42 1 0.917046 0.625504 0.499999 1 W W43 1 0.666939 -0.000260 0.500000 1 W W44 1 0.750220 0.124817 0.500000 1 W W45 1 0.833428 0.250061 0.500000 1 W W46 1 0.916714 0.375333 0.500000 1 W W47 1 0.833770 -0.000471 0.500000 1 W W48 1 0.916765 0.124818 0.500000 1 S S49 1 0.079484 0.789711 0.393408 1 S S50 1 0.166297 0.916046 0.389086 1 S S51 1 0.082932 0.542264 0.389083 1 S S52 1 0.166165 0.666934 0.389012 1 S S53 1 0.249286 0.791657 0.389085 1 S S54 1 0.333086 0.916420 0.389310 1 S S55 1 0.083294 0.291859 0.389375 1 S S56 1 0.166519 0.417125 0.389359 1 S S57 1 0.249796 0.541948 0.389229 1 S S58 1 0.333060 0.666714 0.389218 1 S S59 1 0.416391 0.791456 0.389349 1 S S60 1 0.500000 0.916387 0.389385 1 S S61 1 0.083187 0.041395 0.389240 1 S S62 1 0.166538 0.166593 0.389370 1 S S63 1 0.249886 0.291821 0.389412 1 S S64 1 0.333231 0.416861 0.389350 1 S S65 1 0.416574 0.541799 0.389310 1 S S66 1 0.500000 0.666655 0.389277 1 S S67 1 0.583609 0.791456 0.389350 1 S S68 1 0.666914 0.916420 0.389310 1 S S69 1 0.249637 0.041321 0.389383 1 S S70 1 0.333167 0.166553 0.389438 1 S S71 1 0.416605 0.291709 0.389436 1 S S72 1 0.500000 0.416798 0.389376 1 S S73 1 0.583426 0.541799 0.389310 1 S S74 1 0.666940 0.666714 0.389218 1 S S75 1 0.750714 0.791657 0.389085 1 S S76 1 0.833703 0.916046 0.389086 1 S S77 1 0.416538 0.041443 0.389411 1 S S78 1 0.500000 0.166564 0.389454 1 S S79 1 0.583395 0.291709 0.389436 1 S S80 1 0.666769 0.416861 0.389350 1 S S81 1 0.750204 0.541948 0.389229 1 S S82 1 0.833835 0.666934 0.389012 1 S S83 1 0.920516 0.789711 0.393408 1 S S84 1 -0.000000 0.916128 0.389011 1 S S85 1 0.583462 0.041443 0.389411 1 S S86 1 0.666833 0.166553 0.389438 1 S S87 1 0.750114 0.291821 0.389412 1 S S88 1 0.833481 0.417125 0.389359 1 S S89 1 0.917068 0.542264 0.389083 1 S S90 1 0.000000 0.670543 0.393412 1 S S91 1 0.750363 0.041321 0.389383 1 S S92 1 0.833462 0.166593 0.389370 1 S S93 1 0.916706 0.291859 0.389375 1 S S94 1 0.000000 0.417014 0.389301 1 S S95 1 0.916813 0.041395 0.389240 1 S S96 1 -0.000000 0.166618 0.389348 1 S S97 1 0.079484 0.789711 0.606591 1 S S98 1 0.166297 0.916046 0.610913 1 S S99 1 0.082932 0.542264 0.610918 1 S S100 1 0.166165 0.666934 0.610989 1 S S101 1 0.249286 0.791657 0.610915 1 S S102 1 0.333086 0.916420 0.610690 1 S S103 1 0.083294 0.291859 0.610625 1 S S104 1 0.166519 0.417125 0.610641 1 S S105 1 0.249796 0.541948 0.610772 1 S S106 1 0.333060 0.666714 0.610782 1 S S107 1 0.416391 0.791456 0.610650 1 S S108 1 0.500000 0.916387 0.610615 1 S S109 1 0.083187 0.041395 0.610759 1 S S110 1 0.166538 0.166593 0.610630 1 S S111 1 0.249886 0.291821 0.610588 1 S S112 1 0.333231 0.416861 0.610650 1 S S113 1 0.416574 0.541799 0.610690 1 S S114 1 0.500000 0.666655 0.610723 1 S S115 1 0.583609 0.791456 0.610650 1 S S116 1 0.666914 0.916420 0.610690 1 S S117 1 0.249637 0.041321 0.610617 1 S S118 1 0.333167 0.166553 0.610562 1 S S119 1 0.416605 0.291709 0.610564 1 S S120 1 0.500000 0.416798 0.610625 1 S S121 1 0.583426 0.541799 0.610690 1 S S122 1 0.666940 0.666714 0.610782 1 S S123 1 0.750714 0.791657 0.610915 1 S S124 1 0.833703 0.916046 0.610913 1 S S125 1 0.416538 0.041443 0.610589 1 S S126 1 0.500000 0.166564 0.610546 1 S S127 1 0.583395 0.291709 0.610564 1 S S128 1 0.666769 0.416861 0.610650 1 S S129 1 0.750204 0.541948 0.610772 1 S S130 1 0.833835 0.666934 0.610989 1 S S131 1 0.920516 0.789711 0.606591 1 S S132 1 0.000000 0.916128 0.610988 1 S S133 1 0.583462 0.041443 0.610589 1 S S134 1 0.666833 0.166553 0.610563 1 S S135 1 0.750114 0.291821 0.610588 1 S S136 1 0.833481 0.417125 0.610641 1 S S137 1 0.917068 0.542264 0.610918 1 S S138 1 0.000000 0.670543 0.606588 1 S S139 1 0.750363 0.041321 0.610617 1 S S140 1 0.833462 0.166593 0.610630 1 S S141 1 0.916706 0.291859 0.610625 1 S S142 1 0.000000 0.417014 0.610699 1 S S143 1 0.916813 0.041395 0.610759 1 S S144 1 -0.000000 0.166618 0.610652 1