# generated using pymatgen data_MgW48S95 _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 MgW48S95 _chemical_formula_sum 'Mg1 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 Mg Mg1 1 0.083333 0.791692 0.358494 1 W W2 1 -0.000347 0.749849 0.507759 1 W W3 1 0.083333 0.875326 0.507751 1 W W4 1 -0.000048 0.500139 0.500227 1 W W5 1 0.083333 0.625781 0.502950 1 W W6 1 0.167014 0.749849 0.507759 1 W W7 1 0.249265 0.874608 0.502792 1 W W8 1 0.000002 0.249925 0.499174 1 W W9 1 0.083333 0.375037 0.499451 1 W W10 1 0.166714 0.500139 0.500227 1 W W11 1 0.249568 0.625346 0.500896 1 W W12 1 0.332807 0.750176 0.500702 1 W W13 1 0.416588 0.874885 0.499932 1 W W14 1 0.000099 -0.000526 0.500877 1 W W15 1 0.083333 0.124842 0.499401 1 W W16 1 0.166665 0.249926 0.499174 1 W W17 1 0.249961 0.375032 0.499349 1 W W18 1 0.333171 0.500201 0.499366 1 W W19 1 0.416560 0.625098 0.499208 1 W W20 1 0.499803 0.750054 0.498865 1 W W21 1 0.583333 0.875005 0.499125 1 W W22 1 0.166568 -0.000526 0.500877 1 W W23 1 0.249914 0.124765 0.499328 1 W W24 1 0.333301 0.249959 0.499314 1 W W25 1 0.416631 0.375063 0.499333 1 W W26 1 0.499959 0.500075 0.499053 1 W W27 1 0.583333 0.625101 0.498691 1 W W28 1 0.666863 0.750054 0.498865 1 W W29 1 0.750078 0.874885 0.499932 1 W W30 1 0.333193 -0.000057 0.500129 1 W W31 1 0.416646 0.124942 0.499493 1 W W32 1 0.499991 0.250012 0.499548 1 W W33 1 0.583333 0.375054 0.499363 1 W W34 1 0.666708 0.500075 0.499053 1 W W35 1 0.750107 0.625098 0.499208 1 W W36 1 0.833859 0.750176 0.500702 1 W W37 1 0.917401 0.874608 0.502792 1 W W38 1 0.499949 -0.000058 0.499557 1 W W39 1 0.583333 0.124987 0.499635 1 W W40 1 0.666676 0.250012 0.499548 1 W W41 1 0.750035 0.375063 0.499332 1 W W42 1 0.833495 0.500201 0.499366 1 W W43 1 0.917098 0.625346 0.500896 1 W W44 1 0.666717 -0.000058 0.499557 1 W W45 1 0.750021 0.124942 0.499493 1 W W46 1 0.833365 0.249959 0.499314 1 W W47 1 0.916706 0.375031 0.499349 1 W W48 1 0.833474 -0.000057 0.500129 1 W W49 1 0.916752 0.124765 0.499328 1 S S50 1 0.165201 0.914005 0.391842 1 S S51 1 0.083333 0.542792 0.390770 1 S S52 1 0.164730 0.669093 0.391921 1 S S53 1 0.246585 0.791898 0.391781 1 S S54 1 0.332204 0.916121 0.390566 1 S S55 1 0.083333 0.291719 0.388532 1 S S56 1 0.166590 0.417031 0.388937 1 S S57 1 0.249457 0.542381 0.389328 1 S S58 1 0.332552 0.667015 0.389579 1 S S59 1 0.415662 0.791737 0.388969 1 S S60 1 0.499654 0.916624 0.388756 1 S S61 1 0.083333 0.040906 0.389695 1 S S62 1 0.166646 0.166421 0.388540 1 S S63 1 0.250011 0.291680 0.388548 1 S S64 1 0.333222 0.416828 0.388654 1 S S65 1 0.416412 0.541781 0.388461 1 S S66 1 0.499717 0.666764 0.388121 1 S S67 1 0.583333 0.791752 0.388240 1 S S68 1 0.667013 0.916624 0.388756 1 S S69 1 0.249562 0.040894 0.389262 1 S S70 1 0.333297 0.166488 0.388666 1 S S71 1 0.416696 0.291643 0.388706 1 S S72 1 0.499973 0.416631 0.388526 1 S S73 1 0.583333 0.541645 0.388190 1 S S74 1 0.666950 0.666764 0.388121 1 S S75 1 0.751005 0.791737 0.388969 1 S S76 1 0.834463 0.916121 0.390566 1 S S77 1 0.416411 0.041457 0.388983 1 S S78 1 0.500022 0.166632 0.388861 1 S S79 1 0.583333 0.291634 0.388795 1 S S80 1 0.666693 0.416631 0.388526 1 S S81 1 0.750254 0.541781 0.388461 1 S S82 1 0.834114 0.667015 0.389579 1 S S83 1 0.920082 0.791898 0.391781 1 S S84 1 0.001466 0.914005 0.391842 1 S S85 1 0.583333 0.041630 0.388891 1 S S86 1 0.666645 0.166631 0.388861 1 S S87 1 0.749971 0.291642 0.388706 1 S S88 1 0.833444 0.416828 0.388653 1 S S89 1 0.917210 0.542381 0.389329 1 S S90 1 0.001937 0.669093 0.391921 1 S S91 1 0.750255 0.041457 0.388983 1 S S92 1 0.833370 0.166488 0.388666 1 S S93 1 0.916655 0.291679 0.388547 1 S S94 1 0.000076 0.417031 0.388937 1 S S95 1 0.917105 0.040894 0.389262 1 S S96 1 0.000021 0.166421 0.388540 1 S S97 1 0.083333 0.791668 0.616422 1 S S98 1 0.167723 0.917605 0.615045 1 S S99 1 0.083333 0.541165 0.611535 1 S S100 1 0.167168 0.665436 0.615114 1 S S101 1 0.251571 0.791930 0.614996 1 S S102 1 0.333919 0.916860 0.611357 1 S S103 1 0.083333 0.291546 0.609924 1 S S104 1 0.166723 0.416468 0.610355 1 S S105 1 0.250261 0.541610 0.610824 1 S S106 1 0.333655 0.666588 0.610674 1 S S107 1 0.416991 0.791483 0.610461 1 S S108 1 0.500215 0.916578 0.610206 1 S S109 1 0.083333 0.041859 0.610773 1 S S110 1 0.166656 0.166628 0.609940 1 S S111 1 0.249954 0.291609 0.609974 1 S S112 1 0.333310 0.416755 0.609999 1 S S113 1 0.416736 0.541763 0.609865 1 S S114 1 0.500095 0.666728 0.609539 1 S S115 1 0.583333 0.791545 0.609487 1 S S116 1 0.666452 0.916578 0.610206 1 S S117 1 0.249978 0.041847 0.610752 1 S S118 1 0.333213 0.166622 0.610021 1 S S119 1 0.416576 0.291717 0.610144 1 S S120 1 0.499984 0.416819 0.609983 1 S S121 1 0.583333 0.541851 0.609592 1 S S122 1 0.666572 0.666728 0.609539 1 S S123 1 0.749676 0.791483 0.610461 1 S S124 1 0.832748 0.916860 0.611357 1 S S125 1 0.416774 0.041735 0.610411 1 S S126 1 0.499948 0.166671 0.610310 1 S S127 1 0.583333 0.291761 0.610256 1 S S128 1 0.666683 0.416819 0.609983 1 S S129 1 0.749930 0.541763 0.609865 1 S S130 1 0.833011 0.666587 0.610674 1 S S131 1 0.915095 0.791929 0.614996 1 S S132 1 -0.001056 0.917605 0.615045 1 S S133 1 0.583333 0.041609 0.610283 1 S S134 1 0.666719 0.166671 0.610310 1 S S135 1 0.750091 0.291717 0.610144 1 S S136 1 0.833356 0.416754 0.609999 1 S S137 1 0.916406 0.541610 0.610824 1 S S138 1 -0.000501 0.665436 0.615114 1 S S139 1 0.749893 0.041735 0.610411 1 S S140 1 0.833453 0.166623 0.610021 1 S S141 1 0.916713 0.291609 0.609973 1 S S142 1 -0.000056 0.416468 0.610355 1 S S143 1 0.916689 0.041847 0.610753 1 S S144 1 0.000011 0.166627 0.609939 1