# 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 0.083334 0.791854 0.345231 1 W W2 1 0.002171 0.751168 0.510424 1 W W3 1 0.083333 0.872870 0.510434 1 W W4 1 0.000006 0.501036 0.500416 1 W W5 1 0.083333 0.627439 0.504658 1 W W6 1 0.164495 0.751168 0.510424 1 W W7 1 0.247722 0.873831 0.504485 1 W W8 1 0.000145 0.250251 0.498810 1 W W9 1 0.083333 0.375734 0.499360 1 W W10 1 0.166661 0.501036 0.500416 1 W W11 1 0.249410 0.626109 0.500873 1 W W12 1 0.332137 0.749950 0.500669 1 W W13 1 0.416032 0.874376 0.500188 1 W W14 1 0.000701 -0.000903 0.501038 1 W W15 1 0.083333 0.124926 0.499286 1 W W16 1 0.166522 0.250251 0.498810 1 W W17 1 0.249787 0.375546 0.498942 1 W W18 1 0.333061 0.500665 0.498866 1 W W19 1 0.416499 0.625168 0.498679 1 W W20 1 0.499628 0.749784 0.498524 1 W W21 1 0.583333 0.874488 0.499097 1 W W22 1 0.165965 -0.000904 0.501038 1 W W23 1 0.249485 0.124620 0.499293 1 W W24 1 0.332993 0.249969 0.498821 1 W W25 1 0.416465 0.375223 0.498570 1 W W26 1 0.499902 0.500210 0.498203 1 W W27 1 0.583333 0.625053 0.497995 1 W W28 1 0.667039 0.749784 0.498524 1 W W29 1 0.750634 0.874376 0.500189 1 W W30 1 0.332506 -0.000547 0.500542 1 W W31 1 0.416255 0.124511 0.499406 1 W W32 1 0.499822 0.249774 0.498963 1 W W33 1 0.583333 0.375054 0.498535 1 W W34 1 0.666764 0.500210 0.498203 1 W W35 1 0.750168 0.625168 0.498680 1 W W36 1 0.834530 0.749950 0.500669 1 W W37 1 0.918944 0.873831 0.504485 1 W W38 1 0.499675 -0.000662 0.499693 1 W W39 1 0.583333 0.124447 0.499322 1 W W40 1 0.666844 0.249774 0.498963 1 W W41 1 0.750201 0.375223 0.498570 1 W W42 1 0.833605 0.500665 0.498866 1 W W43 1 0.917257 0.626109 0.500873 1 W W44 1 0.666992 -0.000662 0.499693 1 W W45 1 0.750412 0.124511 0.499406 1 W W46 1 0.833673 0.249969 0.498821 1 W W47 1 0.916880 0.375545 0.498942 1 W W48 1 0.834161 -0.000547 0.500542 1 W W49 1 0.917182 0.124620 0.499293 1 S S50 1 0.164387 0.912713 0.393487 1 S S51 1 0.083333 0.544385 0.391563 1 S S52 1 0.163736 0.670481 0.393520 1 S S53 1 0.244815 0.792003 0.393365 1 S S54 1 0.330889 0.915360 0.391453 1 S S55 1 0.083334 0.292336 0.388357 1 S S56 1 0.166390 0.417956 0.388966 1 S S57 1 0.249110 0.543100 0.389308 1 S S58 1 0.332314 0.667185 0.389268 1 S S59 1 0.415142 0.791561 0.388995 1 S S60 1 0.499253 0.916053 0.389011 1 S S61 1 0.083333 0.040830 0.389691 1 S S62 1 0.166503 0.166487 0.388423 1 S S63 1 0.249761 0.292029 0.388289 1 S S64 1 0.332960 0.417240 0.388227 1 S S65 1 0.416210 0.542015 0.387791 1 S S66 1 0.499618 0.666758 0.387498 1 S S67 1 0.583333 0.791475 0.387954 1 S S68 1 0.667414 0.916053 0.389011 1 S S69 1 0.249145 0.040455 0.389593 1 S S70 1 0.332912 0.166171 0.388679 1 S S71 1 0.416446 0.291553 0.388391 1 S S72 1 0.499859 0.416701 0.387929 1 S S73 1 0.583333 0.541731 0.387385 1 S S74 1 0.667048 0.666757 0.387499 1 S S75 1 0.751524 0.791560 0.388995 1 S S76 1 0.835778 0.915359 0.391453 1 S S77 1 0.415880 0.040739 0.389366 1 S S78 1 0.499757 0.166044 0.388876 1 S S79 1 0.583333 0.291366 0.388524 1 S S80 1 0.666808 0.416701 0.387929 1 S S81 1 0.750456 0.542014 0.387791 1 S S82 1 0.834353 0.667185 0.389268 1 S S83 1 0.921852 0.792003 0.393365 1 S S84 1 0.002280 0.912713 0.393487 1 S S85 1 0.583334 0.040834 0.389100 1 S S86 1 0.666910 0.166044 0.388876 1 S S87 1 0.750220 0.291553 0.388390 1 S S88 1 0.833707 0.417240 0.388227 1 S S89 1 0.917556 0.543100 0.389308 1 S S90 1 0.002931 0.670481 0.393520 1 S S91 1 0.750786 0.040738 0.389365 1 S S92 1 0.833755 0.166171 0.388679 1 S S93 1 0.916906 0.292029 0.388289 1 S S94 1 0.000276 0.417956 0.388966 1 S S95 1 0.917522 0.040455 0.389592 1 S S96 1 0.000163 0.166487 0.388423 1 S S97 1 0.083333 0.791734 0.623093 1 S S98 1 0.166103 0.917558 0.616688 1 S S99 1 0.083333 0.541849 0.612088 1 S S100 1 0.167923 0.666778 0.616714 1 S S101 1 0.250738 0.790727 0.616536 1 S S102 1 0.333441 0.916420 0.611915 1 S S103 1 0.083333 0.292027 0.609493 1 S S104 1 0.166749 0.417100 0.610175 1 S S105 1 0.250413 0.542218 0.610743 1 S S106 1 0.333801 0.666568 0.610719 1 S S107 1 0.416715 0.790978 0.610426 1 S S108 1 0.500036 0.915956 0.610235 1 S S109 1 0.083333 0.042025 0.611053 1 S S110 1 0.166484 0.166912 0.609728 1 S S111 1 0.249797 0.291973 0.609320 1 S S112 1 0.333300 0.417110 0.609274 1 S S113 1 0.416791 0.541892 0.609263 1 S S114 1 0.500136 0.666524 0.609085 1 S S115 1 0.583333 0.791069 0.609263 1 S S116 1 0.666630 0.915956 0.610235 1 S S117 1 0.249411 0.041686 0.610919 1 S S118 1 0.332896 0.166583 0.609617 1 S S119 1 0.416408 0.291770 0.609168 1 S S120 1 0.499939 0.416915 0.608908 1 S S121 1 0.583333 0.541820 0.608747 1 S S122 1 0.666531 0.666524 0.609085 1 S S123 1 0.749952 0.790978 0.610427 1 S S124 1 0.833225 0.916420 0.611914 1 S S125 1 0.416415 0.041278 0.610428 1 S S126 1 0.499833 0.166346 0.609600 1 S S127 1 0.583333 0.291660 0.609155 1 S S128 1 0.666727 0.416915 0.608908 1 S S129 1 0.749875 0.541892 0.609264 1 S S130 1 0.832865 0.666568 0.610719 1 S S131 1 0.915929 0.790727 0.616537 1 S S132 1 0.000563 0.917558 0.616688 1 S S133 1 0.583334 0.041083 0.610014 1 S S134 1 0.666834 0.166346 0.609600 1 S S135 1 0.750259 0.291770 0.609168 1 S S136 1 0.833367 0.417110 0.609274 1 S S137 1 0.916254 0.542218 0.610742 1 S S138 1 -0.001256 0.666778 0.616714 1 S S139 1 0.750252 0.041277 0.610428 1 S S140 1 0.833770 0.166583 0.609617 1 S S141 1 0.916870 0.291973 0.609320 1 S S142 1 -0.000082 0.417100 0.610175 1 S S143 1 0.917255 0.041686 0.610919 1 S S144 1 0.000183 0.166912 0.609729 1