# generated using pymatgen data_NaW48S95 _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 NaW48S95 _chemical_formula_sum 'Na1 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 Na Na1 1 0.083332 0.791718 0.302040 1 W W2 1 0.003124 0.751636 0.508466 1 W W3 1 0.083333 0.871861 0.508488 1 W W4 1 0.000053 0.500839 0.500888 1 W W5 1 0.083333 0.626908 0.504314 1 W W6 1 0.163543 0.751636 0.508466 1 W W7 1 0.248280 0.874095 0.504082 1 W W8 1 0.000051 0.250082 0.499374 1 W W9 1 0.083333 0.375484 0.499914 1 W W10 1 0.166614 0.500839 0.500888 1 W W11 1 0.249458 0.626012 0.501154 1 W W12 1 0.332242 0.749963 0.500952 1 W W13 1 0.416107 0.874589 0.500637 1 W W14 1 0.000632 -0.000886 0.501119 1 W W15 1 0.083333 0.124754 0.499574 1 W W16 1 0.166616 0.250082 0.499374 1 W W17 1 0.249877 0.375348 0.499600 1 W W18 1 0.333067 0.500527 0.499577 1 W W19 1 0.416441 0.625178 0.499364 1 W W20 1 0.499652 0.749916 0.499357 1 W W21 1 0.583333 0.874707 0.499869 1 W W22 1 0.166035 -0.000886 0.501119 1 W W23 1 0.249667 0.124583 0.499592 1 W W24 1 0.333163 0.249932 0.499315 1 W W25 1 0.416537 0.375153 0.499153 1 W W26 1 0.499911 0.500134 0.498958 1 W W27 1 0.583333 0.625097 0.498906 1 W W28 1 0.667015 0.749916 0.499357 1 W W29 1 0.750560 0.874589 0.500637 1 W W30 1 0.332713 -0.000477 0.500719 1 W W31 1 0.416441 0.124691 0.499686 1 W W32 1 0.499913 0.249876 0.499229 1 W W33 1 0.583333 0.375024 0.498953 1 W W34 1 0.666755 0.500134 0.498958 1 W W35 1 0.750226 0.625178 0.499364 1 W W36 1 0.834424 0.749963 0.500952 1 W W37 1 0.918386 0.874095 0.504081 1 W W38 1 0.499767 -0.000396 0.500196 1 W W39 1 0.583333 0.124696 0.499719 1 W W40 1 0.666754 0.249876 0.499229 1 W W41 1 0.750130 0.375153 0.499153 1 W W42 1 0.833600 0.500527 0.499577 1 W W43 1 0.917209 0.626012 0.501154 1 W W44 1 0.666899 -0.000396 0.500196 1 W W45 1 0.750226 0.124691 0.499687 1 W W46 1 0.833503 0.249932 0.499315 1 W W47 1 0.916790 0.375348 0.499600 1 W W48 1 0.833954 -0.000477 0.500719 1 W W49 1 0.917000 0.124583 0.499592 1 S S50 1 0.164265 0.912789 0.393554 1 S S51 1 0.083333 0.543867 0.391644 1 S S52 1 0.163970 0.670468 0.393623 1 S S53 1 0.244973 0.791807 0.393483 1 S S54 1 0.331391 0.915576 0.391370 1 S S55 1 0.083333 0.292099 0.388903 1 S S56 1 0.166478 0.417669 0.389499 1 S S57 1 0.249195 0.542897 0.389766 1 S S58 1 0.332372 0.667153 0.389568 1 S S59 1 0.415334 0.791636 0.389498 1 S S60 1 0.499434 0.916256 0.389563 1 S S61 1 0.083333 0.040733 0.389700 1 S S62 1 0.166585 0.166461 0.388750 1 S S63 1 0.249874 0.291906 0.388747 1 S S64 1 0.333018 0.417128 0.388778 1 S S65 1 0.416283 0.541928 0.388486 1 S S66 1 0.499692 0.666806 0.388340 1 S S67 1 0.583333 0.791615 0.388780 1 S S68 1 0.667233 0.916256 0.389563 1 S S69 1 0.249274 0.040500 0.389692 1 S S70 1 0.333080 0.166268 0.388877 1 S S71 1 0.416508 0.291615 0.388594 1 S S72 1 0.499872 0.416714 0.388314 1 S S73 1 0.583333 0.541765 0.388201 1 S S74 1 0.666974 0.666806 0.388340 1 S S75 1 0.751332 0.791635 0.389498 1 S S76 1 0.835275 0.915576 0.391370 1 S S77 1 0.416106 0.040963 0.389564 1 S S78 1 0.499900 0.166245 0.388916 1 S S79 1 0.583333 0.291481 0.388494 1 S S80 1 0.666795 0.416714 0.388313 1 S S81 1 0.750384 0.541928 0.388486 1 S S82 1 0.834295 0.667153 0.389567 1 S S83 1 0.921694 0.791807 0.393483 1 S S84 1 0.002401 0.912789 0.393554 1 S S85 1 0.583333 0.041108 0.389444 1 S S86 1 0.666767 0.166245 0.388916 1 S S87 1 0.750158 0.291615 0.388594 1 S S88 1 0.833649 0.417128 0.388778 1 S S89 1 0.917471 0.542897 0.389766 1 S S90 1 0.002696 0.670468 0.393623 1 S S91 1 0.750560 0.040963 0.389565 1 S S92 1 0.833586 0.166268 0.388877 1 S S93 1 0.916792 0.291906 0.388747 1 S S94 1 0.000189 0.417668 0.389499 1 S S95 1 0.917393 0.040500 0.389692 1 S S96 1 0.000082 0.166461 0.388750 1 S S97 1 0.083333 0.791697 0.622082 1 S S98 1 0.165725 0.916997 0.615386 1 S S99 1 0.083333 0.541856 0.612517 1 S S100 1 0.167562 0.667361 0.615479 1 S S101 1 0.249964 0.790736 0.615290 1 S S102 1 0.333390 0.916534 0.612247 1 S S103 1 0.083333 0.291790 0.610150 1 S S104 1 0.166755 0.416897 0.610786 1 S S105 1 0.250306 0.542184 0.611219 1 S S106 1 0.333633 0.666636 0.611067 1 S S107 1 0.416558 0.791185 0.610949 1 S S108 1 0.499997 0.916265 0.610892 1 S S109 1 0.083333 0.041826 0.611167 1 S S110 1 0.166564 0.166687 0.610149 1 S S111 1 0.249962 0.291771 0.610055 1 S S112 1 0.333379 0.416953 0.610052 1 S S113 1 0.416785 0.541818 0.610002 1 S S114 1 0.500048 0.666578 0.609905 1 S S115 1 0.583333 0.791247 0.610109 1 S S116 1 0.666669 0.916265 0.610891 1 S S117 1 0.249509 0.041594 0.611098 1 S S118 1 0.333054 0.166553 0.610105 1 S S119 1 0.416591 0.291714 0.609812 1 S S120 1 0.500026 0.416765 0.609656 1 S S121 1 0.583333 0.541750 0.609594 1 S S122 1 0.666619 0.666578 0.609905 1 S S123 1 0.750108 0.791185 0.610949 1 S S124 1 0.833277 0.916535 0.612247 1 S S125 1 0.416467 0.041530 0.610825 1 S S126 1 0.499887 0.166582 0.610152 1 S S127 1 0.583333 0.291675 0.609724 1 S S128 1 0.666641 0.416765 0.609656 1 S S129 1 0.749882 0.541818 0.610002 1 S S130 1 0.833034 0.666636 0.611067 1 S S131 1 0.916703 0.790736 0.615290 1 S S132 1 0.000942 0.916997 0.615386 1 S S133 1 0.583333 0.041434 0.610658 1 S S134 1 0.666780 0.166582 0.610152 1 S S135 1 0.750076 0.291714 0.609812 1 S S136 1 0.833288 0.416952 0.610052 1 S S137 1 0.916360 0.542184 0.611219 1 S S138 1 -0.000896 0.667361 0.615479 1 S S139 1 0.750200 0.041530 0.610825 1 S S140 1 0.833613 0.166553 0.610105 1 S S141 1 0.916705 0.291771 0.610055 1 S S142 1 -0.000088 0.416896 0.610787 1 S S143 1 0.917157 0.041594 0.611098 1 S S144 1 0.000103 0.166686 0.610149 1