# generated using pymatgen data_SiW48S95 _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 SiW48S95 _chemical_formula_sum 'Si1 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 Si Si1 1 0.083333 0.791593 0.405685 1 W W2 1 -0.007714 0.746298 0.499229 1 W W3 1 0.083333 0.882648 0.499267 1 W W4 1 -0.000486 0.499649 0.499904 1 W W5 1 0.083333 0.624427 0.499138 1 W W6 1 0.174381 0.746298 0.499229 1 W W7 1 0.250540 0.875238 0.499173 1 W W8 1 0.000095 0.250308 0.500171 1 W W9 1 0.083333 0.374901 0.500075 1 W W10 1 0.167153 0.499649 0.499904 1 W W11 1 0.250684 0.624104 0.499918 1 W W12 1 0.334615 0.749865 0.499962 1 W W13 1 0.417246 0.874862 0.499943 1 W W14 1 -0.000586 0.001017 0.499909 1 W W15 1 0.083333 0.125946 0.500201 1 W W16 1 0.166572 0.250308 0.500171 1 W W17 1 0.250192 0.375105 0.500103 1 W W18 1 0.333750 0.499217 0.500079 1 W W19 1 0.417497 0.624555 0.500218 1 W W20 1 0.500623 0.749990 0.500136 1 W W21 1 0.583333 0.874945 0.500162 1 W W22 1 0.167253 0.001017 0.499909 1 W W23 1 0.250623 0.125709 0.500089 1 W W24 1 0.333460 0.250147 0.500077 1 W W25 1 0.416805 0.374863 0.500068 1 W W26 1 0.500252 0.499900 0.500168 1 W W27 1 0.583333 0.624480 0.500255 1 W W28 1 0.666043 0.749990 0.500136 1 W W29 1 0.749421 0.874862 0.499943 1 W W30 1 0.333539 0.000599 0.499906 1 W W31 1 0.416640 0.125045 0.500094 1 W W32 1 0.500268 0.250025 0.500034 1 W W33 1 0.583333 0.374732 0.500050 1 W W34 1 0.666414 0.499900 0.500168 1 W W35 1 0.749170 0.624555 0.500218 1 W W36 1 0.832052 0.749865 0.499962 1 W W37 1 0.916127 0.875238 0.499173 1 W W38 1 0.500272 0.000057 0.500088 1 W W39 1 0.583333 0.125017 0.500083 1 W W40 1 0.666398 0.250025 0.500034 1 W W41 1 0.749862 0.374863 0.500068 1 W W42 1 0.832917 0.499217 0.500079 1 W W43 1 0.915983 0.624104 0.499918 1 W W44 1 0.666395 0.000057 0.500088 1 W W45 1 0.750027 0.125045 0.500094 1 W W46 1 0.833207 0.250147 0.500077 1 W W47 1 0.916474 0.375105 0.500103 1 W W48 1 0.833128 0.000599 0.499906 1 W W49 1 0.916043 0.125709 0.500089 1 S S50 1 0.168278 0.918653 0.387592 1 S S51 1 0.083333 0.540899 0.389155 1 S S52 1 0.167875 0.664505 0.387593 1 S S53 1 0.252861 0.791887 0.387507 1 S S54 1 0.334081 0.917058 0.389174 1 S S55 1 0.083333 0.291798 0.389209 1 S S56 1 0.166680 0.416446 0.389231 1 S S57 1 0.250739 0.540833 0.389157 1 S S58 1 0.334577 0.666018 0.389390 1 S S59 1 0.417761 0.791556 0.389105 1 S S60 1 0.500218 0.916771 0.389240 1 S S61 1 0.083333 0.042979 0.389450 1 S S62 1 0.166902 0.167143 0.389444 1 S S63 1 0.250059 0.291793 0.389466 1 S S64 1 0.333592 0.416269 0.389117 1 S S65 1 0.416994 0.541264 0.389390 1 S S66 1 0.500448 0.666495 0.389403 1 S S67 1 0.583333 0.791741 0.389087 1 S S68 1 0.666449 0.916770 0.389240 1 S S69 1 0.250531 0.042648 0.389170 1 S S70 1 0.333720 0.167042 0.389172 1 S S71 1 0.416861 0.291612 0.389365 1 S S72 1 0.500111 0.416560 0.389405 1 S S73 1 0.583333 0.541437 0.389141 1 S S74 1 0.666219 0.666495 0.389403 1 S S75 1 0.748905 0.791556 0.389105 1 S S76 1 0.832585 0.917058 0.389174 1 S S77 1 0.417029 0.041767 0.389252 1 S S78 1 0.500015 0.166658 0.389439 1 S S79 1 0.583333 0.291636 0.389110 1 S S80 1 0.666556 0.416560 0.389405 1 S S81 1 0.749673 0.541264 0.389390 1 S S82 1 0.832090 0.666018 0.389389 1 S S83 1 0.913805 0.791887 0.387507 1 S S84 1 -0.001612 0.918653 0.387592 1 S S85 1 0.583333 0.041748 0.389242 1 S S86 1 0.666652 0.166658 0.389439 1 S S87 1 0.749805 0.291612 0.389365 1 S S88 1 0.833075 0.416269 0.389117 1 S S89 1 0.915928 0.540833 0.389157 1 S S90 1 -0.001209 0.664505 0.387593 1 S S91 1 0.749638 0.041767 0.389252 1 S S92 1 0.832947 0.167042 0.389172 1 S S93 1 0.916608 0.291793 0.389466 1 S S94 1 -0.000013 0.416446 0.389231 1 S S95 1 0.916136 0.042648 0.389170 1 S S96 1 -0.000235 0.167143 0.389444 1 S S97 1 0.083333 0.791666 0.597947 1 S S98 1 0.168326 0.918064 0.611535 1 S S99 1 0.083333 0.541333 0.610145 1 S S100 1 0.167201 0.664790 0.611486 1 S S101 1 0.252235 0.792246 0.611596 1 S S102 1 0.333669 0.916868 0.610158 1 S S103 1 0.083333 0.291840 0.611036 1 S S104 1 0.166699 0.416584 0.610822 1 S S105 1 0.250575 0.540983 0.610822 1 S S106 1 0.334172 0.666213 0.610627 1 S S107 1 0.417516 0.791605 0.610950 1 S S108 1 0.500087 0.916712 0.610906 1 S S109 1 0.083333 0.042562 0.610518 1 S S110 1 0.166929 0.167098 0.610928 1 S S111 1 0.250100 0.291810 0.610756 1 S S112 1 0.333598 0.416264 0.611077 1 S S113 1 0.416927 0.541260 0.610972 1 S S114 1 0.500377 0.666539 0.611059 1 S S115 1 0.583333 0.791758 0.611277 1 S S116 1 0.666580 0.916712 0.610906 1 S S117 1 0.250458 0.042452 0.610801 1 S S118 1 0.333726 0.167049 0.611027 1 S S119 1 0.416888 0.291607 0.610723 1 S S120 1 0.500120 0.416504 0.610732 1 S S121 1 0.583333 0.541393 0.611219 1 S S122 1 0.666290 0.666539 0.611059 1 S S123 1 0.749151 0.791605 0.610950 1 S S124 1 0.832997 0.916868 0.610158 1 S S125 1 0.416871 0.041719 0.610816 1 S S126 1 0.500023 0.166684 0.610681 1 S S127 1 0.583333 0.291625 0.610928 1 S S128 1 0.666547 0.416504 0.610732 1 S S129 1 0.749739 0.541260 0.610971 1 S S130 1 0.832494 0.666213 0.610627 1 S S131 1 0.914431 0.792246 0.611596 1 S S132 1 -0.001660 0.918064 0.611535 1 S S133 1 0.583333 0.041765 0.610914 1 S S134 1 0.666643 0.166684 0.610681 1 S S135 1 0.749779 0.291607 0.610723 1 S S136 1 0.833069 0.416264 0.611077 1 S S137 1 0.916091 0.540983 0.610822 1 S S138 1 -0.000534 0.664790 0.611485 1 S S139 1 0.749795 0.041719 0.610816 1 S S140 1 0.832941 0.167048 0.611027 1 S S141 1 0.916566 0.291810 0.610756 1 S S142 1 -0.000033 0.416584 0.610822 1 S S143 1 0.916209 0.042452 0.610801 1 S S144 1 -0.000262 0.167098 0.610928 1