# generated using pymatgen data_HfW47S96 _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 HfW47S96 _chemical_formula_sum 'Hf1 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 Hf Hf1 1 -0.000000 0.750066 0.500000 1 W W2 1 0.085533 0.876787 0.500000 1 W W3 1 0.000000 0.498381 0.500000 1 W W4 1 0.083961 0.622415 0.500000 1 W W5 1 0.169498 0.750815 0.500000 1 W W6 1 0.251447 0.875835 0.500000 1 W W7 1 0.000000 0.249604 0.500000 1 W W8 1 0.083491 0.374124 0.500000 1 W W9 1 0.167151 0.498722 0.500000 1 W W10 1 0.250110 0.624929 0.500000 1 W W11 1 0.334576 0.750319 0.500000 1 W W12 1 0.417170 0.875453 0.500000 1 W W13 1 -0.000000 0.000108 0.500000 1 W W14 1 0.083444 0.125053 0.500000 1 W W15 1 0.166837 0.249727 0.500000 1 W W16 1 0.250300 0.374469 0.500000 1 W W17 1 0.333499 0.499810 0.500000 1 W W18 1 0.416796 0.624974 0.500000 1 W W19 1 0.500000 0.750180 0.500000 1 W W20 1 0.582830 0.875453 0.500000 1 W W21 1 0.167680 0.000966 0.500000 1 W W22 1 0.250420 0.125371 0.500000 1 W W23 1 0.333563 0.250001 0.500000 1 W W24 1 0.416765 0.374949 0.500000 1 W W25 1 0.500000 0.499937 0.500000 1 W W26 1 0.583204 0.624974 0.500000 1 W W27 1 0.665423 0.750319 0.500000 1 W W28 1 0.748553 0.875835 0.500000 1 W W29 1 0.333976 0.000598 0.500000 1 W W30 1 0.416869 0.125310 0.500000 1 W W31 1 0.500000 0.250117 0.500000 1 W W32 1 0.583235 0.374949 0.500000 1 W W33 1 0.666501 0.499810 0.500000 1 W W34 1 0.749890 0.624929 0.500000 1 W W35 1 0.830502 0.750815 0.500000 1 W W36 1 0.914467 0.876787 0.500000 1 W W37 1 0.500000 0.000448 0.500000 1 W W38 1 0.583131 0.125310 0.500000 1 W W39 1 0.666437 0.250001 0.500000 1 W W40 1 0.749700 0.374469 0.500000 1 W W41 1 0.832849 0.498722 0.500000 1 W W42 1 0.916039 0.622415 0.500000 1 W W43 1 0.666024 0.000598 0.500000 1 W W44 1 0.749580 0.125371 0.500000 1 W W45 1 0.833163 0.249727 0.500000 1 W W46 1 0.916509 0.374124 0.500000 1 W W47 1 0.832320 0.000966 0.500000 1 W W48 1 0.916556 0.125053 0.500000 1 S S49 1 0.088201 0.794130 0.388234 1 S S50 1 0.168443 0.918129 0.389153 1 S S51 1 0.083865 0.539543 0.389179 1 S S52 1 0.166693 0.666660 0.389996 1 S S53 1 0.252215 0.792364 0.389127 1 S S54 1 0.334307 0.917361 0.389030 1 S S55 1 0.083419 0.291080 0.389149 1 S S56 1 0.166966 0.415683 0.389143 1 S S57 1 0.250158 0.541383 0.389373 1 S S58 1 0.333598 0.666703 0.389350 1 S S59 1 0.417303 0.792051 0.389047 1 S S60 1 0.500000 0.917170 0.389048 1 S S61 1 0.083533 0.041839 0.389332 1 S S62 1 0.166801 0.166615 0.389194 1 S S63 1 0.250186 0.291333 0.389160 1 S S64 1 0.333472 0.416507 0.389252 1 S S65 1 0.416728 0.541613 0.389281 1 S S66 1 0.500000 0.666681 0.389255 1 S S67 1 0.582697 0.792052 0.389047 1 S S68 1 0.665693 0.917361 0.389030 1 S S69 1 0.250773 0.042341 0.389078 1 S S70 1 0.333634 0.166886 0.389120 1 S S71 1 0.416767 0.291727 0.389188 1 S S72 1 0.500000 0.416657 0.389232 1 S S73 1 0.583272 0.541613 0.389281 1 S S74 1 0.666402 0.666703 0.389350 1 S S75 1 0.747785 0.792364 0.389127 1 S S76 1 0.831557 0.918129 0.389153 1 S S77 1 0.416992 0.042136 0.389065 1 S S78 1 0.500000 0.166914 0.389128 1 S S79 1 0.583233 0.291727 0.389188 1 S S80 1 0.666528 0.416507 0.389252 1 S S81 1 0.749842 0.541383 0.389373 1 S S82 1 0.833307 0.666660 0.389996 1 S S83 1 0.911799 0.794130 0.388234 1 S S84 1 -0.000000 0.916707 0.389977 1 S S85 1 0.583008 0.042136 0.389065 1 S S86 1 0.666366 0.166886 0.389120 1 S S87 1 0.749814 0.291333 0.389159 1 S S88 1 0.833034 0.415683 0.389143 1 S S89 1 0.916135 0.539543 0.389179 1 S S90 1 0.000000 0.661767 0.388285 1 S S91 1 0.749227 0.042341 0.389078 1 S S92 1 0.833199 0.166615 0.389194 1 S S93 1 0.916581 0.291080 0.389149 1 S S94 1 0.000000 0.415413 0.389102 1 S S95 1 0.916467 0.041839 0.389332 1 S S96 1 0.000000 0.166493 0.389207 1 S S97 1 0.088201 0.794130 0.611766 1 S S98 1 0.168443 0.918129 0.610847 1 S S99 1 0.083865 0.539543 0.610821 1 S S100 1 0.166693 0.666660 0.610004 1 S S101 1 0.252215 0.792364 0.610873 1 S S102 1 0.334307 0.917361 0.610970 1 S S103 1 0.083419 0.291080 0.610851 1 S S104 1 0.166966 0.415683 0.610857 1 S S105 1 0.250158 0.541383 0.610627 1 S S106 1 0.333598 0.666703 0.610650 1 S S107 1 0.417303 0.792051 0.610953 1 S S108 1 0.500000 0.917170 0.610952 1 S S109 1 0.083533 0.041839 0.610668 1 S S110 1 0.166801 0.166615 0.610806 1 S S111 1 0.250186 0.291333 0.610841 1 S S112 1 0.333472 0.416507 0.610748 1 S S113 1 0.416728 0.541613 0.610719 1 S S114 1 0.500000 0.666681 0.610745 1 S S115 1 0.582697 0.792051 0.610953 1 S S116 1 0.665693 0.917361 0.610970 1 S S117 1 0.250773 0.042341 0.610922 1 S S118 1 0.333634 0.166886 0.610880 1 S S119 1 0.416767 0.291727 0.610812 1 S S120 1 0.500000 0.416657 0.610768 1 S S121 1 0.583272 0.541613 0.610719 1 S S122 1 0.666402 0.666703 0.610650 1 S S123 1 0.747785 0.792364 0.610873 1 S S124 1 0.831557 0.918129 0.610847 1 S S125 1 0.416992 0.042136 0.610935 1 S S126 1 0.500000 0.166914 0.610872 1 S S127 1 0.583233 0.291727 0.610812 1 S S128 1 0.666528 0.416507 0.610748 1 S S129 1 0.749842 0.541383 0.610627 1 S S130 1 0.833307 0.666660 0.610004 1 S S131 1 0.911799 0.794130 0.611766 1 S S132 1 0.000000 0.916707 0.610023 1 S S133 1 0.583008 0.042136 0.610935 1 S S134 1 0.666366 0.166886 0.610880 1 S S135 1 0.749814 0.291333 0.610841 1 S S136 1 0.833034 0.415683 0.610857 1 S S137 1 0.916135 0.539543 0.610821 1 S S138 1 -0.000000 0.661767 0.611715 1 S S139 1 0.749227 0.042341 0.610922 1 S S140 1 0.833199 0.166615 0.610806 1 S S141 1 0.916581 0.291080 0.610851 1 S S142 1 -0.000000 0.415413 0.610899 1 S S143 1 0.916467 0.041839 0.610668 1 S S144 1 -0.000000 0.166493 0.610794 1