# generated using pymatgen data_ZrW47S96 _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 ZrW47S96 _chemical_formula_sum 'Zr1 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 Zr Zr1 1 -0.000000 0.750056 0.500000 1 W W2 1 0.085920 0.876901 0.500000 1 W W3 1 0.000000 0.498107 0.500000 1 W W4 1 0.083879 0.622069 0.500000 1 W W5 1 0.169765 0.751048 0.500000 1 W W6 1 0.251686 0.875991 0.500000 1 W W7 1 -0.000000 0.249542 0.500000 1 W W8 1 0.083507 0.373988 0.500000 1 W W9 1 0.167260 0.498516 0.500000 1 W W10 1 0.250115 0.624910 0.500000 1 W W11 1 0.334753 0.750331 0.500000 1 W W12 1 0.417226 0.875530 0.500000 1 W W13 1 -0.000000 0.000113 0.500000 1 W W14 1 0.083470 0.125034 0.500000 1 W W15 1 0.166887 0.249677 0.500000 1 W W16 1 0.250341 0.374398 0.500000 1 W W17 1 0.333500 0.499778 0.500000 1 W W18 1 0.416803 0.624951 0.500000 1 W W19 1 0.500000 0.750207 0.500000 1 W W20 1 0.582774 0.875530 0.500000 1 W W21 1 0.167812 0.001154 0.500000 1 W W22 1 0.250498 0.125430 0.500000 1 W W23 1 0.333627 0.250012 0.500000 1 W W24 1 0.416788 0.374948 0.500000 1 W W25 1 0.500000 0.499918 0.500000 1 W W26 1 0.583197 0.624951 0.500000 1 W W27 1 0.665247 0.750331 0.500000 1 W W28 1 0.748314 0.875991 0.500000 1 W W29 1 0.334078 0.000703 0.500000 1 W W30 1 0.416903 0.125396 0.500000 1 W W31 1 0.500000 0.250158 0.500000 1 W W32 1 0.583212 0.374948 0.500000 1 W W33 1 0.666500 0.499778 0.500000 1 W W34 1 0.749885 0.624910 0.500000 1 W W35 1 0.830235 0.751048 0.500000 1 W W36 1 0.914080 0.876901 0.500000 1 W W37 1 0.500000 0.000537 0.500000 1 W W38 1 0.583097 0.125396 0.500000 1 W W39 1 0.666373 0.250012 0.500000 1 W W40 1 0.749659 0.374398 0.500000 1 W W41 1 0.832740 0.498516 0.500000 1 W W42 1 0.916121 0.622069 0.500000 1 W W43 1 0.665922 0.000703 0.500000 1 W W44 1 0.749502 0.125430 0.500000 1 W W45 1 0.833113 0.249677 0.500000 1 W W46 1 0.916493 0.373988 0.500000 1 W W47 1 0.832188 0.001154 0.500000 1 W W48 1 0.916530 0.125034 0.500000 1 S S49 1 0.089254 0.794676 0.387728 1 S S50 1 0.168726 0.918371 0.389153 1 S S51 1 0.083938 0.539190 0.389199 1 S S52 1 0.166633 0.666676 0.390199 1 S S53 1 0.252531 0.792478 0.389139 1 S S54 1 0.334415 0.917476 0.389008 1 S S55 1 0.083439 0.290972 0.389148 1 S S56 1 0.167007 0.415520 0.389123 1 S S57 1 0.250180 0.541346 0.389396 1 S S58 1 0.333608 0.666684 0.389373 1 S S59 1 0.417386 0.792105 0.389035 1 S S60 1 0.500000 0.917265 0.389035 1 S S61 1 0.083540 0.041849 0.389347 1 S S62 1 0.166836 0.166591 0.389178 1 S S63 1 0.250241 0.291287 0.389149 1 S S64 1 0.333493 0.416476 0.389241 1 S S65 1 0.416732 0.541587 0.389278 1 S S66 1 0.500000 0.666666 0.389259 1 S S67 1 0.582614 0.792105 0.389035 1 S S68 1 0.665585 0.917476 0.389008 1 S S69 1 0.250890 0.042452 0.389042 1 S S70 1 0.333689 0.166939 0.389097 1 S S71 1 0.416791 0.291752 0.389158 1 S S72 1 0.500000 0.416650 0.389211 1 S S73 1 0.583268 0.541587 0.389278 1 S S74 1 0.666392 0.666684 0.389373 1 S S75 1 0.747469 0.792478 0.389139 1 S S76 1 0.831274 0.918371 0.389153 1 S S77 1 0.417032 0.042244 0.389042 1 S S78 1 0.500000 0.167002 0.389090 1 S S79 1 0.583209 0.291752 0.389158 1 S S80 1 0.666507 0.416476 0.389241 1 S S81 1 0.749820 0.541346 0.389396 1 S S82 1 0.833367 0.666676 0.390199 1 S S83 1 0.910746 0.794676 0.387728 1 S S84 1 -0.000000 0.916649 0.390174 1 S S85 1 0.582968 0.042244 0.389042 1 S S86 1 0.666311 0.166939 0.389097 1 S S87 1 0.749759 0.291287 0.389149 1 S S88 1 0.832993 0.415520 0.389123 1 S S89 1 0.916062 0.539190 0.389199 1 S S90 1 0.000000 0.660685 0.387805 1 S S91 1 0.749110 0.042452 0.389042 1 S S92 1 0.833163 0.166591 0.389178 1 S S93 1 0.916561 0.290972 0.389148 1 S S94 1 -0.000000 0.415226 0.389094 1 S S95 1 0.916460 0.041849 0.389347 1 S S96 1 -0.000000 0.166440 0.389196 1 S S97 1 0.089254 0.794676 0.612272 1 S S98 1 0.168726 0.918371 0.610847 1 S S99 1 0.083938 0.539190 0.610801 1 S S100 1 0.166633 0.666677 0.609801 1 S S101 1 0.252531 0.792478 0.610861 1 S S102 1 0.334415 0.917476 0.610992 1 S S103 1 0.083439 0.290972 0.610852 1 S S104 1 0.167007 0.415520 0.610877 1 S S105 1 0.250180 0.541346 0.610604 1 S S106 1 0.333608 0.666684 0.610627 1 S S107 1 0.417386 0.792105 0.610965 1 S S108 1 0.500000 0.917265 0.610965 1 S S109 1 0.083540 0.041849 0.610653 1 S S110 1 0.166837 0.166591 0.610822 1 S S111 1 0.250241 0.291287 0.610851 1 S S112 1 0.333493 0.416476 0.610759 1 S S113 1 0.416732 0.541587 0.610722 1 S S114 1 0.500000 0.666666 0.610741 1 S S115 1 0.582614 0.792105 0.610965 1 S S116 1 0.665585 0.917476 0.610992 1 S S117 1 0.250890 0.042452 0.610958 1 S S118 1 0.333689 0.166939 0.610903 1 S S119 1 0.416791 0.291752 0.610842 1 S S120 1 0.500000 0.416650 0.610789 1 S S121 1 0.583268 0.541587 0.610722 1 S S122 1 0.666392 0.666684 0.610627 1 S S123 1 0.747469 0.792478 0.610861 1 S S124 1 0.831274 0.918371 0.610847 1 S S125 1 0.417032 0.042244 0.610958 1 S S126 1 0.500000 0.167002 0.610910 1 S S127 1 0.583209 0.291752 0.610842 1 S S128 1 0.666507 0.416476 0.610759 1 S S129 1 0.749820 0.541346 0.610604 1 S S130 1 0.833367 0.666677 0.609801 1 S S131 1 0.910746 0.794676 0.612272 1 S S132 1 0.000000 0.916649 0.609826 1 S S133 1 0.582968 0.042244 0.610958 1 S S134 1 0.666311 0.166939 0.610903 1 S S135 1 0.749759 0.291287 0.610851 1 S S136 1 0.832993 0.415520 0.610877 1 S S137 1 0.916062 0.539190 0.610801 1 S S138 1 -0.000000 0.660685 0.612195 1 S S139 1 0.749110 0.042452 0.610958 1 S S140 1 0.833163 0.166591 0.610822 1 S S141 1 0.916561 0.290972 0.610852 1 S S142 1 0.000000 0.415226 0.610906 1 S S143 1 0.916460 0.041849 0.610653 1 S S144 1 0.000000 0.166440 0.610804 1