# generated using pymatgen data_MgW47S96 _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 MgW47S96 _chemical_formula_sum 'Mg1 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 Mg Mg1 1 -0.000002 0.750030 0.500000 1 W W2 1 0.086939 0.876866 0.500000 1 W W3 1 0.000001 0.497346 0.500000 1 W W4 1 0.083257 0.621246 0.500000 1 W W5 1 0.170146 0.751925 0.500000 1 W W6 1 0.252248 0.876361 0.500000 1 W W7 1 0.000002 0.249117 0.500000 1 W W8 1 0.083485 0.373549 0.500000 1 W W9 1 0.167153 0.498197 0.500000 1 W W10 1 0.249724 0.625103 0.500000 1 W W11 1 0.334866 0.750565 0.500000 1 W W12 1 0.417354 0.875800 0.500000 1 W W13 1 -0.000001 -0.000311 0.499999 1 W W14 1 0.083509 0.124677 0.500000 1 W W15 1 0.166928 0.249396 0.500001 1 W W16 1 0.250325 0.374233 0.500000 1 W W17 1 0.333323 0.499891 0.500000 1 W W18 1 0.416661 0.625164 0.500000 1 W W19 1 0.500002 0.750437 0.500000 1 W W20 1 0.582641 0.875803 0.500000 1 W W21 1 0.168096 0.001159 0.500000 1 W W22 1 0.250656 0.125412 0.500001 1 W W23 1 0.333677 0.250030 0.500000 1 W W24 1 0.416758 0.375062 0.500000 1 W W25 1 0.500004 0.500092 0.500000 1 W W26 1 0.583340 0.625167 0.500000 1 W W27 1 0.665132 0.750570 0.500000 1 W W28 1 0.747749 0.876365 0.500000 1 W W29 1 0.334292 0.000910 0.500000 1 W W30 1 0.416976 0.125570 0.500000 1 W W31 1 0.500001 0.250329 0.500000 1 W W32 1 0.583245 0.375062 0.500000 1 W W33 1 0.666682 0.499892 0.500000 1 W W34 1 0.750279 0.625105 0.500000 1 W W35 1 0.829848 0.751925 0.500000 1 W W36 1 0.913058 0.876869 0.500000 1 W W37 1 0.500000 0.000799 0.500000 1 W W38 1 0.583018 0.125573 0.500000 1 W W39 1 0.666321 0.250031 0.500000 1 W W40 1 0.749679 0.374234 0.500000 1 W W41 1 0.832854 0.498199 0.500000 1 W W42 1 0.916742 0.621246 0.500000 1 W W43 1 0.665704 0.000908 0.500000 1 W W44 1 0.749346 0.125414 0.500000 1 W W45 1 0.833071 0.249401 0.500000 1 W W46 1 0.916516 0.373548 0.500000 1 W W47 1 0.831900 0.001162 0.500000 1 W W48 1 0.916489 0.124676 0.500000 1 S S49 1 0.089661 0.794945 0.389330 1 S S50 1 0.169283 0.918605 0.388948 1 S S51 1 0.083865 0.538538 0.389047 1 S S52 1 0.165686 0.667155 0.390603 1 S S53 1 0.252982 0.792868 0.388968 1 S S54 1 0.334748 0.917786 0.388856 1 S S55 1 0.083446 0.290561 0.389135 1 S S56 1 0.166963 0.415243 0.389121 1 S S57 1 0.249930 0.541518 0.389426 1 S S58 1 0.333288 0.666804 0.389384 1 S S59 1 0.417436 0.792308 0.389005 1 S S60 1 0.499998 0.917539 0.388975 1 S S61 1 0.083482 0.041481 0.389317 1 S S62 1 0.166871 0.166324 0.389187 1 S S63 1 0.250254 0.291155 0.389148 1 S S64 1 0.333395 0.416550 0.389290 1 S S65 1 0.416625 0.541756 0.389372 1 S S66 1 0.500000 0.666841 0.389329 1 S S67 1 0.582564 0.792310 0.389005 1 S S68 1 0.665248 0.917790 0.388854 1 S S69 1 0.251047 0.042507 0.388989 1 S S70 1 0.333756 0.167007 0.389057 1 S S71 1 0.416791 0.291881 0.389152 1 S S72 1 0.500002 0.416815 0.389249 1 S S73 1 0.583381 0.541756 0.389372 1 S S74 1 0.666713 0.666806 0.389381 1 S S75 1 0.747014 0.792873 0.388966 1 S S76 1 0.830712 0.918608 0.388946 1 S S77 1 0.417127 0.042488 0.388966 1 S S78 1 0.500000 0.167219 0.389060 1 S S79 1 0.583209 0.291881 0.389152 1 S S80 1 0.666609 0.416551 0.389288 1 S S81 1 0.750076 0.541522 0.389425 1 S S82 1 0.834317 0.667158 0.390605 1 S S83 1 0.910339 0.794945 0.389330 1 S S84 1 -0.000002 0.915743 0.390518 1 S S85 1 0.582868 0.042488 0.388966 1 S S86 1 0.666241 0.167010 0.389056 1 S S87 1 0.749750 0.291158 0.389150 1 S S88 1 0.833041 0.415246 0.389121 1 S S89 1 0.916138 0.538539 0.389045 1 S S90 1 0.000000 0.660130 0.389426 1 S S91 1 0.748950 0.042509 0.388989 1 S S92 1 0.833127 0.166324 0.389188 1 S S93 1 0.916555 0.290562 0.389135 1 S S94 1 0.000002 0.414653 0.388961 1 S S95 1 0.916515 0.041483 0.389317 1 S S96 1 0.000001 0.166019 0.389229 1 S S97 1 0.089661 0.794945 0.610670 1 S S98 1 0.169283 0.918605 0.611052 1 S S99 1 0.083865 0.538538 0.610954 1 S S100 1 0.165686 0.667155 0.609398 1 S S101 1 0.252982 0.792868 0.611031 1 S S102 1 0.334748 0.917786 0.611143 1 S S103 1 0.083446 0.290561 0.610864 1 S S104 1 0.166963 0.415243 0.610879 1 S S105 1 0.249930 0.541518 0.610574 1 S S106 1 0.333288 0.666804 0.610616 1 S S107 1 0.417436 0.792308 0.610995 1 S S108 1 0.499998 0.917539 0.611025 1 S S109 1 0.083482 0.041481 0.610682 1 S S110 1 0.166871 0.166324 0.610812 1 S S111 1 0.250254 0.291155 0.610852 1 S S112 1 0.333395 0.416550 0.610710 1 S S113 1 0.416625 0.541756 0.610628 1 S S114 1 0.500000 0.666841 0.610671 1 S S115 1 0.582564 0.792310 0.610995 1 S S116 1 0.665248 0.917790 0.611146 1 S S117 1 0.251047 0.042507 0.611010 1 S S118 1 0.333756 0.167007 0.610943 1 S S119 1 0.416791 0.291881 0.610848 1 S S120 1 0.500002 0.416815 0.610751 1 S S121 1 0.583381 0.541757 0.610628 1 S S122 1 0.666713 0.666806 0.610619 1 S S123 1 0.747014 0.792873 0.611034 1 S S124 1 0.830712 0.918608 0.611054 1 S S125 1 0.417127 0.042488 0.611033 1 S S126 1 0.500000 0.167219 0.610940 1 S S127 1 0.583209 0.291881 0.610847 1 S S128 1 0.666609 0.416551 0.610712 1 S S129 1 0.750076 0.541522 0.610575 1 S S130 1 0.834317 0.667158 0.609395 1 S S131 1 0.910339 0.794945 0.610670 1 S S132 1 -0.000002 0.915743 0.609482 1 S S133 1 0.582868 0.042488 0.611033 1 S S134 1 0.666241 0.167010 0.610944 1 S S135 1 0.749750 0.291158 0.610850 1 S S136 1 0.833041 0.415246 0.610879 1 S S137 1 0.916138 0.538539 0.610955 1 S S138 1 0.000000 0.660130 0.610574 1 S S139 1 0.748950 0.042509 0.611010 1 S S140 1 0.833127 0.166324 0.610811 1 S S141 1 0.916555 0.290562 0.610865 1 S S142 1 0.000002 0.414653 0.611039 1 S S143 1 0.916515 0.041483 0.610682 1 S S144 1 0.000001 0.166019 0.610771 1