# 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 0.083325 0.816332 0.353229 1 W W2 1 0.003082 0.751140 0.507698 1 W W3 1 0.083334 0.873499 0.514754 1 W W4 1 0.000163 0.500799 0.500421 1 W W5 1 0.083333 0.626984 0.504045 1 W W6 1 0.163585 0.751140 0.507698 1 W W7 1 0.248031 0.873755 0.505358 1 W W8 1 0.000066 0.249856 0.499160 1 W W9 1 0.083333 0.375309 0.499504 1 W W10 1 0.166504 0.500799 0.500421 1 W W11 1 0.249420 0.625750 0.500963 1 W W12 1 0.331933 0.749873 0.500874 1 W W13 1 0.415992 0.874339 0.500654 1 W W14 1 0.000488 -0.001009 0.502444 1 W W15 1 0.083333 0.124512 0.500204 1 W W16 1 0.166601 0.249856 0.499160 1 W W17 1 0.249845 0.375163 0.498723 1 W W18 1 0.333008 0.500564 0.498737 1 W W19 1 0.416171 0.625169 0.498894 1 W W20 1 0.499670 0.749740 0.499200 1 W W21 1 0.583334 0.874604 0.499563 1 W W22 1 0.166179 -0.001009 0.502444 1 W W23 1 0.249500 0.124378 0.499526 1 W W24 1 0.333069 0.249730 0.498218 1 W W25 1 0.416449 0.375061 0.497599 1 W W26 1 0.499971 0.500034 0.497681 1 W W27 1 0.583333 0.625188 0.498245 1 W W28 1 0.666997 0.749740 0.499200 1 W W29 1 0.750675 0.874339 0.500653 1 W W30 1 0.332480 -0.000684 0.500887 1 W W31 1 0.416308 0.124405 0.498564 1 W W32 1 0.499888 0.249624 0.497380 1 W W33 1 0.583333 0.374942 0.497137 1 W W34 1 0.666696 0.500034 0.497682 1 W W35 1 0.750496 0.625169 0.498894 1 W W36 1 0.834734 0.749873 0.500874 1 W W37 1 0.918636 0.873755 0.505358 1 W W38 1 0.499696 -0.000729 0.499420 1 W W39 1 0.583333 0.124451 0.498071 1 W W40 1 0.666779 0.249623 0.497380 1 W W41 1 0.750217 0.375061 0.497599 1 W W42 1 0.833659 0.500564 0.498737 1 W W43 1 0.917247 0.625750 0.500963 1 W W44 1 0.666971 -0.000729 0.499421 1 W W45 1 0.750359 0.124405 0.498564 1 W W46 1 0.833598 0.249730 0.498218 1 W W47 1 0.916821 0.375163 0.498724 1 W W48 1 0.834187 -0.000684 0.500887 1 W W49 1 0.917166 0.124379 0.499526 1 S S50 1 0.164132 0.912239 0.394772 1 S S51 1 0.083333 0.543962 0.391192 1 S S52 1 0.164193 0.669960 0.393333 1 S S53 1 0.244796 0.791911 0.393093 1 S S54 1 0.330883 0.915173 0.391906 1 S S55 1 0.083333 0.291785 0.388684 1 S S56 1 0.166340 0.417619 0.389016 1 S S57 1 0.248960 0.542952 0.389236 1 S S58 1 0.332088 0.667187 0.389331 1 S S59 1 0.415045 0.791475 0.389546 1 S S60 1 0.499203 0.915755 0.389203 1 S S61 1 0.083333 0.040356 0.390879 1 S S62 1 0.166322 0.165986 0.388869 1 S S63 1 0.249494 0.291618 0.388034 1 S S64 1 0.332730 0.417184 0.387749 1 S S65 1 0.416093 0.542089 0.387746 1 S S66 1 0.499484 0.666869 0.388019 1 S S67 1 0.583333 0.791455 0.388658 1 S S68 1 0.667467 0.915755 0.389202 1 S S69 1 0.248801 0.040068 0.390077 1 S S70 1 0.332594 0.165854 0.388135 1 S S71 1 0.416219 0.291369 0.387166 1 S S72 1 0.499726 0.416725 0.386810 1 S S73 1 0.583333 0.541977 0.387202 1 S S74 1 0.667183 0.666869 0.388019 1 S S75 1 0.751622 0.791475 0.389545 1 S S76 1 0.835784 0.915174 0.391905 1 S S77 1 0.415613 0.040340 0.388975 1 S S78 1 0.499619 0.165746 0.387379 1 S S79 1 0.583333 0.291297 0.386743 1 S S80 1 0.666940 0.416725 0.386810 1 S S81 1 0.750573 0.542089 0.387746 1 S S82 1 0.834579 0.667187 0.389331 1 S S83 1 0.921870 0.791911 0.393093 1 S S84 1 0.002535 0.912239 0.394771 1 S S85 1 0.583333 0.040511 0.388415 1 S S86 1 0.667048 0.165746 0.387379 1 S S87 1 0.750448 0.291369 0.387166 1 S S88 1 0.833937 0.417184 0.387749 1 S S89 1 0.917707 0.542952 0.389236 1 S S90 1 0.002474 0.669960 0.393333 1 S S91 1 0.751054 0.040340 0.388974 1 S S92 1 0.834072 0.165854 0.388134 1 S S93 1 0.917173 0.291618 0.388034 1 S S94 1 0.000327 0.417619 0.389017 1 S S95 1 0.917866 0.040068 0.390077 1 S S96 1 0.000345 0.165986 0.388869 1 S S97 1 0.083333 0.790872 0.622981 1 S S98 1 0.167736 0.917705 0.619128 1 S S99 1 0.083334 0.541786 0.612161 1 S S100 1 0.167530 0.667092 0.615520 1 S S101 1 0.249773 0.790140 0.615884 1 S S102 1 0.333692 0.916337 0.612663 1 S S103 1 0.083333 0.291656 0.609852 1 S S104 1 0.166887 0.416766 0.610096 1 S S105 1 0.250285 0.541938 0.610814 1 S S106 1 0.333501 0.666517 0.611055 1 S S107 1 0.416337 0.790865 0.610906 1 S S108 1 0.500015 0.916121 0.610530 1 S S109 1 0.083333 0.041784 0.612533 1 S S110 1 0.166727 0.166586 0.610399 1 S S111 1 0.250148 0.291644 0.609288 1 S S112 1 0.333544 0.416783 0.608830 1 S S113 1 0.416870 0.541595 0.609056 1 S S114 1 0.499972 0.666344 0.609451 1 S S115 1 0.583334 0.791145 0.609941 1 S S116 1 0.666652 0.916120 0.610530 1 S S117 1 0.249751 0.041719 0.611764 1 S S118 1 0.333285 0.166494 0.609278 1 S S119 1 0.416797 0.291537 0.608162 1 S S120 1 0.500055 0.416511 0.607993 1 S S121 1 0.583334 0.541540 0.608396 1 S S122 1 0.666695 0.666344 0.609450 1 S S123 1 0.750330 0.790865 0.610906 1 S S124 1 0.832974 0.916337 0.612663 1 S S125 1 0.416582 0.041428 0.610192 1 S S126 1 0.499960 0.166412 0.608456 1 S S127 1 0.583333 0.291489 0.607697 1 S S128 1 0.666612 0.416511 0.607993 1 S S129 1 0.749796 0.541595 0.609056 1 S S130 1 0.833166 0.666517 0.611056 1 S S131 1 0.916893 0.790140 0.615885 1 S S132 1 -0.001069 0.917704 0.619128 1 S S133 1 0.583333 0.041379 0.609393 1 S S134 1 0.666707 0.166412 0.608457 1 S S135 1 0.749870 0.291537 0.608162 1 S S136 1 0.833123 0.416783 0.608830 1 S S137 1 0.916382 0.541938 0.610814 1 S S138 1 -0.000864 0.667092 0.615521 1 S S139 1 0.750084 0.041428 0.610192 1 S S140 1 0.833381 0.166494 0.609278 1 S S141 1 0.916519 0.291644 0.609288 1 S S142 1 -0.000220 0.416766 0.610096 1 S S143 1 0.916917 0.041719 0.611764 1 S S144 1 -0.000060 0.166586 0.610399 1