# generated using pymatgen data_MnW48S95 _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 MnW48S95 _chemical_formula_sum 'Mn1 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 Mn Mn1 1 0.083335 0.792473 0.374783 1 W W2 1 0.002026 0.748753 0.507419 1 W W3 1 0.083330 0.876141 0.510006 1 W W4 1 0.000033 0.499592 0.500532 1 W W5 1 0.083335 0.624335 0.503817 1 W W6 1 0.164642 0.748749 0.507424 1 W W7 1 0.249103 0.875392 0.503457 1 W W8 1 -0.000005 0.249745 0.499289 1 W W9 1 0.083333 0.374620 0.499590 1 W W10 1 0.166634 0.499592 0.500533 1 W W11 1 0.249052 0.625045 0.501223 1 W W12 1 0.331918 0.750348 0.500470 1 W W13 1 0.416411 0.875099 0.499444 1 W W14 1 -0.000114 -0.000292 0.502485 1 W W15 1 0.083333 0.124853 0.500331 1 W W16 1 0.166671 0.249745 0.499288 1 W W17 1 0.249962 0.374799 0.499191 1 W W18 1 0.333076 0.500108 0.499076 1 W W19 1 0.416201 0.625352 0.498759 1 W W20 1 0.499619 0.750263 0.498135 1 W W21 1 0.583333 0.875116 0.498280 1 W W22 1 0.166778 -0.000292 0.502484 1 W W23 1 0.250053 0.124824 0.499641 1 W W24 1 0.333330 0.249903 0.498899 1 W W25 1 0.416583 0.375112 0.498595 1 W W26 1 0.499879 0.500319 0.498305 1 W W27 1 0.583334 0.625343 0.497978 1 W W28 1 0.667048 0.750263 0.498136 1 W W29 1 0.750255 0.875099 0.499445 1 W W30 1 0.333370 0.000020 0.500334 1 W W31 1 0.416729 0.124997 0.499005 1 W W32 1 0.500004 0.250104 0.498572 1 W W33 1 0.583333 0.375231 0.498373 1 W W34 1 0.666788 0.500320 0.498305 1 W W35 1 0.750466 0.625352 0.498759 1 W W36 1 0.834749 0.750349 0.500470 1 W W37 1 0.917563 0.875394 0.503458 1 W W38 1 0.500003 0.000037 0.498852 1 W W39 1 0.583333 0.125084 0.498699 1 W W40 1 0.666663 0.250104 0.498572 1 W W41 1 0.750083 0.375113 0.498595 1 W W42 1 0.833591 0.500109 0.499077 1 W W43 1 0.917616 0.625046 0.501222 1 W W44 1 0.666663 0.000038 0.498853 1 W W45 1 0.749937 0.124997 0.499006 1 W W46 1 0.833336 0.249904 0.498899 1 W W47 1 0.916705 0.374799 0.499191 1 W W48 1 0.833296 0.000021 0.500335 1 W W49 1 0.916613 0.124824 0.499642 1 S S50 1 0.164220 0.914161 0.393451 1 S S51 1 0.083334 0.542042 0.390949 1 S S52 1 0.163655 0.668483 0.392179 1 S S53 1 0.244536 0.791967 0.392900 1 S S54 1 0.331783 0.916264 0.390560 1 S S55 1 0.083333 0.291415 0.388584 1 S S56 1 0.166479 0.416695 0.388995 1 S S57 1 0.249091 0.542250 0.389486 1 S S58 1 0.331623 0.667178 0.389564 1 S S59 1 0.414944 0.791856 0.388607 1 S S60 1 0.499513 0.916683 0.388045 1 S S61 1 0.083332 0.040697 0.391175 1 S S62 1 0.166505 0.166140 0.388980 1 S S63 1 0.249820 0.291481 0.388370 1 S S64 1 0.332951 0.416806 0.388237 1 S S65 1 0.416069 0.542024 0.388019 1 S S66 1 0.499458 0.666939 0.387553 1 S S67 1 0.583334 0.791835 0.387425 1 S S68 1 0.667154 0.916683 0.388046 1 S S69 1 0.249324 0.040778 0.389932 1 S S70 1 0.333118 0.166370 0.388447 1 S S71 1 0.416480 0.291676 0.387990 1 S S72 1 0.499823 0.416868 0.387759 1 S S73 1 0.583334 0.541910 0.387461 1 S S74 1 0.667210 0.666939 0.387553 1 S S75 1 0.751722 0.791857 0.388607 1 S S76 1 0.834883 0.916265 0.390562 1 S S77 1 0.416193 0.041447 0.388609 1 S S78 1 0.499895 0.166641 0.388030 1 S S79 1 0.583333 0.291783 0.387826 1 S S80 1 0.666844 0.416868 0.387760 1 S S81 1 0.750599 0.542025 0.388019 1 S S82 1 0.835044 0.667179 0.389563 1 S S83 1 0.922130 0.791970 0.392899 1 S S84 1 0.002443 0.914161 0.393449 1 S S85 1 0.583334 0.041660 0.388025 1 S S86 1 0.666773 0.166642 0.388033 1 S S87 1 0.750184 0.291676 0.387989 1 S S88 1 0.833716 0.416806 0.388239 1 S S89 1 0.917576 0.542250 0.389485 1 S S90 1 0.003015 0.668485 0.392181 1 S S91 1 0.750472 0.041447 0.388611 1 S S92 1 0.833548 0.166371 0.388448 1 S S93 1 0.916847 0.291482 0.388370 1 S S94 1 0.000188 0.416695 0.388995 1 S S95 1 0.917342 0.040778 0.389933 1 S S96 1 0.000162 0.166140 0.388979 1 S S97 1 0.083334 0.791869 0.618180 1 S S98 1 0.168581 0.918096 0.616380 1 S S99 1 0.083334 0.539986 0.612597 1 S S100 1 0.166858 0.664712 0.615809 1 S S101 1 0.250600 0.792076 0.614457 1 S S102 1 0.334282 0.916953 0.611633 1 S S103 1 0.083333 0.291257 0.610113 1 S S104 1 0.166805 0.415934 0.610509 1 S S105 1 0.250272 0.541242 0.610854 1 S S106 1 0.333363 0.666836 0.610389 1 S S107 1 0.416620 0.791562 0.609746 1 S S108 1 0.500298 0.916647 0.609429 1 S S109 1 0.083333 0.042203 0.612189 1 S S110 1 0.166878 0.166697 0.610428 1 S S111 1 0.250112 0.291452 0.609817 1 S S112 1 0.333442 0.416634 0.609600 1 S S113 1 0.416703 0.541960 0.609281 1 S S114 1 0.500014 0.666972 0.608784 1 S S115 1 0.583333 0.791682 0.608669 1 S S116 1 0.666368 0.916648 0.609430 1 S S117 1 0.250526 0.042132 0.611435 1 S S118 1 0.333591 0.166754 0.609872 1 S S119 1 0.416745 0.291786 0.609347 1 S S120 1 0.500009 0.416983 0.609043 1 S S121 1 0.583334 0.542073 0.608792 1 S S122 1 0.666655 0.666971 0.608785 1 S S123 1 0.750047 0.791562 0.609748 1 S S124 1 0.832384 0.916954 0.611635 1 S S125 1 0.417176 0.041856 0.610102 1 S S126 1 0.500124 0.166846 0.609445 1 S S127 1 0.583333 0.291918 0.609168 1 S S128 1 0.666658 0.416984 0.609043 1 S S129 1 0.749965 0.541961 0.609281 1 S S130 1 0.833305 0.666837 0.610388 1 S S131 1 0.916068 0.792076 0.614456 1 S S132 1 -0.001915 0.918097 0.616382 1 S S133 1 0.583333 0.041760 0.609452 1 S S134 1 0.666543 0.166847 0.609446 1 S S135 1 0.749921 0.291787 0.609348 1 S S136 1 0.833225 0.416635 0.609600 1 S S137 1 0.916397 0.541243 0.610854 1 S S138 1 -0.000189 0.664715 0.615806 1 S S139 1 0.749489 0.041856 0.610103 1 S S140 1 0.833075 0.166757 0.609872 1 S S141 1 0.916554 0.291452 0.609817 1 S S142 1 -0.000139 0.415935 0.610509 1 S S143 1 0.916140 0.042133 0.611436 1 S S144 1 -0.000211 0.166698 0.610429 1