# generated using pymatgen data_CuW47S96 _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 CuW47S96 _chemical_formula_sum 'Cu1 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 Cu Cu1 1 -0.000000 0.748866 0.499998 1 W W2 1 0.086144 0.875361 0.500000 1 W W3 1 -0.000000 0.497958 0.500001 1 W W4 1 0.082089 0.622457 0.500000 1 W W5 1 0.168043 0.752064 0.500000 1 W W6 1 0.251567 0.875951 0.500000 1 W W7 1 0.000000 0.249272 0.500001 1 W W8 1 0.083405 0.373927 0.500001 1 W W9 1 0.167098 0.498744 0.500000 1 W W10 1 0.249440 0.625254 0.500000 1 W W11 1 0.334357 0.750318 0.500000 1 W W12 1 0.417101 0.875572 0.500000 1 W W13 1 0.000000 -0.000530 0.500002 1 W W14 1 0.083414 0.124591 0.500002 1 W W15 1 0.166778 0.249532 0.500001 1 W W16 1 0.250192 0.374519 0.500000 1 W W17 1 0.333196 0.500131 0.500000 1 W W18 1 0.416552 0.625249 0.499999 1 W W19 1 0.500000 0.750322 0.499999 1 W W20 1 0.582899 0.875572 0.499999 1 W W21 1 0.167556 0.000832 0.500001 1 W W22 1 0.250411 0.125295 0.500001 1 W W23 1 0.333519 0.250119 0.499999 1 W W24 1 0.416683 0.375243 0.499998 1 W W25 1 0.500000 0.500221 0.499998 1 W W26 1 0.583448 0.625249 0.499998 1 W W27 1 0.665644 0.750318 0.499998 1 W W28 1 0.748432 0.875952 0.499999 1 W W29 1 0.333966 0.000613 0.500000 1 W W30 1 0.416848 0.125465 0.500000 1 W W31 1 0.500000 0.250381 0.499999 1 W W32 1 0.583317 0.375243 0.499999 1 W W33 1 0.666804 0.500131 0.499999 1 W W34 1 0.750559 0.625254 0.500001 1 W W35 1 0.831957 0.752064 0.500000 1 W W36 1 0.913856 0.875361 0.500000 1 W W37 1 0.500000 0.000602 0.500000 1 W W38 1 0.583152 0.125465 0.500000 1 W W39 1 0.666480 0.250120 0.499999 1 W W40 1 0.749808 0.374519 0.500001 1 W W41 1 0.832902 0.498744 0.499999 1 W W42 1 0.917911 0.622457 0.500000 1 W W43 1 0.666034 0.000612 0.500000 1 W W44 1 0.749589 0.125295 0.500002 1 W W45 1 0.833222 0.249532 0.500003 1 W W46 1 0.916595 0.373927 0.500002 1 W W47 1 0.832444 0.000831 0.500001 1 W W48 1 0.916586 0.124591 0.500003 1 S S49 1 0.088341 0.794338 0.388037 1 S S50 1 0.168484 0.917978 0.389178 1 S S51 1 0.083688 0.539313 0.389241 1 S S52 1 0.165163 0.667350 0.390468 1 S S53 1 0.251950 0.792470 0.389280 1 S S54 1 0.334304 0.917457 0.388936 1 S S55 1 0.083367 0.290803 0.389165 1 S S56 1 0.166835 0.415650 0.389170 1 S S57 1 0.249794 0.541798 0.389309 1 S S58 1 0.333020 0.666807 0.389307 1 S S59 1 0.417161 0.792129 0.389125 1 S S60 1 0.500000 0.917301 0.389110 1 S S61 1 0.083312 0.041316 0.389223 1 S S62 1 0.166722 0.166342 0.389209 1 S S63 1 0.250082 0.291348 0.389200 1 S S64 1 0.333298 0.416772 0.389284 1 S S65 1 0.416597 0.541882 0.389355 1 S S66 1 0.500000 0.666855 0.389310 1 S S67 1 0.582839 0.792129 0.389126 1 S S68 1 0.665696 0.917457 0.388936 1 S S69 1 0.250689 0.042241 0.389097 1 S S70 1 0.333578 0.166976 0.389135 1 S S71 1 0.416714 0.291993 0.389224 1 S S72 1 0.500000 0.416942 0.389249 1 S S73 1 0.583403 0.541882 0.389355 1 S S74 1 0.666980 0.666806 0.389308 1 S S75 1 0.748050 0.792470 0.389281 1 S S76 1 0.831516 0.917978 0.389179 1 S S77 1 0.416958 0.042286 0.389092 1 S S78 1 0.500000 0.167158 0.389165 1 S S79 1 0.583287 0.291993 0.389226 1 S S80 1 0.666702 0.416772 0.389284 1 S S81 1 0.750206 0.541798 0.389309 1 S S82 1 0.834837 0.667350 0.390468 1 S S83 1 0.911659 0.794338 0.388038 1 S S84 1 0.000000 0.915302 0.390384 1 S S85 1 0.583042 0.042286 0.389092 1 S S86 1 0.666422 0.166977 0.389137 1 S S87 1 0.749917 0.291348 0.389201 1 S S88 1 0.833165 0.415650 0.389169 1 S S89 1 0.916312 0.539313 0.389241 1 S S90 1 -0.000000 0.660998 0.387970 1 S S91 1 0.749311 0.042241 0.389097 1 S S92 1 0.833278 0.166342 0.389209 1 S S93 1 0.916633 0.290803 0.389164 1 S S94 1 0.000000 0.415104 0.388973 1 S S95 1 0.916688 0.041316 0.389223 1 S S96 1 0.000000 0.166075 0.389246 1 S S97 1 0.088341 0.794338 0.611963 1 S S98 1 0.168484 0.917978 0.610821 1 S S99 1 0.083688 0.539313 0.610758 1 S S100 1 0.165163 0.667350 0.609532 1 S S101 1 0.251950 0.792470 0.610720 1 S S102 1 0.334305 0.917457 0.611063 1 S S103 1 0.083367 0.290803 0.610834 1 S S104 1 0.166835 0.415650 0.610830 1 S S105 1 0.249792 0.541799 0.610691 1 S S106 1 0.333019 0.666807 0.610693 1 S S107 1 0.417161 0.792128 0.610875 1 S S108 1 0.500000 0.917301 0.610890 1 S S109 1 0.083312 0.041316 0.610775 1 S S110 1 0.166722 0.166342 0.610789 1 S S111 1 0.250083 0.291348 0.610798 1 S S112 1 0.333298 0.416772 0.610717 1 S S113 1 0.416596 0.541882 0.610647 1 S S114 1 0.500000 0.666855 0.610692 1 S S115 1 0.582839 0.792129 0.610875 1 S S116 1 0.665696 0.917457 0.611064 1 S S117 1 0.250688 0.042242 0.610903 1 S S118 1 0.333578 0.166977 0.610863 1 S S119 1 0.416713 0.291993 0.610775 1 S S120 1 0.500000 0.416942 0.610753 1 S S121 1 0.583404 0.541882 0.610647 1 S S122 1 0.666981 0.666807 0.610694 1 S S123 1 0.748050 0.792470 0.610720 1 S S124 1 0.831516 0.917979 0.610821 1 S S125 1 0.416958 0.042286 0.610908 1 S S126 1 0.500000 0.167158 0.610835 1 S S127 1 0.583286 0.291993 0.610776 1 S S128 1 0.666702 0.416772 0.610717 1 S S129 1 0.750208 0.541799 0.610692 1 S S130 1 0.834837 0.667350 0.609533 1 S S131 1 0.911659 0.794338 0.611963 1 S S132 1 0.000000 0.915302 0.609616 1 S S133 1 0.583042 0.042286 0.610908 1 S S134 1 0.666422 0.166976 0.610864 1 S S135 1 0.749918 0.291348 0.610799 1 S S136 1 0.833165 0.415650 0.610830 1 S S137 1 0.916312 0.539313 0.610758 1 S S138 1 -0.000000 0.660997 0.612030 1 S S139 1 0.749311 0.042241 0.610902 1 S S140 1 0.833278 0.166342 0.610789 1 S S141 1 0.916633 0.290803 0.610834 1 S S142 1 -0.000000 0.415103 0.611025 1 S S143 1 0.916688 0.041316 0.610775 1 S S144 1 -0.000000 0.166075 0.610752 1