# 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 0.740280 0.499999 1 W W2 1 0.084569 0.876437 0.500002 1 W W3 1 0.000000 0.497749 0.500001 1 W W4 1 0.081656 0.622071 0.500001 1 W W5 1 0.166813 0.752931 0.500002 1 W W6 1 0.251020 0.875839 0.500003 1 W W7 1 0.000000 0.249596 0.500001 1 W W8 1 0.083453 0.374090 0.500000 1 W W9 1 0.167456 0.498752 0.500000 1 W W10 1 0.249169 0.625467 0.500002 1 W W11 1 0.334002 0.750229 0.500001 1 W W12 1 0.416938 0.875508 0.500002 1 W W13 1 -0.000000 0.000310 0.500003 1 W W14 1 0.083439 0.125060 0.500003 1 W W15 1 0.166903 0.249779 0.500001 1 W W16 1 0.250344 0.374618 0.499999 1 W W17 1 0.333228 0.500212 0.500000 1 W W18 1 0.416459 0.625271 0.500001 1 W W19 1 0.500000 0.750232 0.500002 1 W W20 1 0.583062 0.875508 0.500000 1 W W21 1 0.167328 0.000998 0.500004 1 W W22 1 0.250370 0.125380 0.500002 1 W W23 1 0.333574 0.250183 0.499999 1 W W24 1 0.416724 0.375295 0.499999 1 W W25 1 0.500000 0.500264 0.500000 1 W W26 1 0.583541 0.625271 0.500001 1 W W27 1 0.665998 0.750229 0.500000 1 W W28 1 0.748980 0.875839 0.500001 1 W W29 1 0.333762 0.000582 0.500002 1 W W30 1 0.416834 0.125457 0.499999 1 W W31 1 0.500000 0.250414 0.499998 1 W W32 1 0.583276 0.375295 0.499999 1 W W33 1 0.666772 0.500212 0.500000 1 W W34 1 0.750831 0.625467 0.500001 1 W W35 1 0.833187 0.752931 0.500001 1 W W36 1 0.915431 0.876437 0.500001 1 W W37 1 0.500000 0.000497 0.500000 1 W W38 1 0.583166 0.125457 0.499998 1 W W39 1 0.666426 0.250183 0.499998 1 W W40 1 0.749656 0.374618 0.500000 1 W W41 1 0.832544 0.498752 0.500001 1 W W42 1 0.918344 0.622071 0.500001 1 W W43 1 0.666238 0.000582 0.500000 1 W W44 1 0.749630 0.125380 0.500000 1 W W45 1 0.833097 0.249779 0.500000 1 W W46 1 0.916547 0.374090 0.500000 1 W W47 1 0.832672 0.000998 0.500002 1 W W48 1 0.916561 0.125060 0.500002 1 S S49 1 0.086198 0.793824 0.389070 1 S S50 1 0.167867 0.918012 0.389231 1 S S51 1 0.083943 0.538908 0.389431 1 S S52 1 0.164601 0.667522 0.390688 1 S S53 1 0.251462 0.792472 0.389317 1 S S54 1 0.333982 0.917372 0.389035 1 S S55 1 0.083455 0.291025 0.389142 1 S S56 1 0.167009 0.415665 0.389126 1 S S57 1 0.249900 0.541985 0.389248 1 S S58 1 0.332857 0.666853 0.389294 1 S S59 1 0.417014 0.792064 0.389195 1 S S60 1 0.500000 0.917192 0.389127 1 S S61 1 0.083450 0.041937 0.389124 1 S S62 1 0.166818 0.166627 0.389172 1 S S63 1 0.250229 0.291468 0.389134 1 S S64 1 0.333399 0.416846 0.389230 1 S S65 1 0.416600 0.541912 0.389313 1 S S66 1 0.500000 0.666814 0.389286 1 S S67 1 0.582986 0.792064 0.389196 1 S S68 1 0.666018 0.917372 0.389036 1 S S69 1 0.250570 0.042304 0.389064 1 S S70 1 0.333598 0.167009 0.389128 1 S S71 1 0.416752 0.292025 0.389182 1 S S72 1 0.500000 0.416981 0.389204 1 S S73 1 0.583400 0.541912 0.389313 1 S S74 1 0.667143 0.666853 0.389294 1 S S75 1 0.748538 0.792472 0.389318 1 S S76 1 0.832133 0.918012 0.389232 1 S S77 1 0.416893 0.042220 0.389134 1 S S78 1 0.500000 0.167163 0.389160 1 S S79 1 0.583248 0.292025 0.389182 1 S S80 1 0.666601 0.416846 0.389230 1 S S81 1 0.750100 0.541985 0.389248 1 S S82 1 0.835398 0.667521 0.390688 1 S S83 1 0.913802 0.793824 0.389070 1 S S84 1 -0.000000 0.916836 0.389597 1 S S85 1 0.583107 0.042220 0.389134 1 S S86 1 0.666403 0.167009 0.389129 1 S S87 1 0.749771 0.291467 0.389134 1 S S88 1 0.832991 0.415665 0.389126 1 S S89 1 0.916057 0.538908 0.389431 1 S S90 1 0.000000 0.658532 0.385602 1 S S91 1 0.749430 0.042304 0.389065 1 S S92 1 0.833182 0.166627 0.389172 1 S S93 1 0.916545 0.291024 0.389142 1 S S94 1 0.000000 0.415088 0.388845 1 S S95 1 0.916550 0.041937 0.389124 1 S S96 1 -0.000000 0.166483 0.389163 1 S S97 1 0.086198 0.793824 0.610929 1 S S98 1 0.167868 0.918012 0.610766 1 S S99 1 0.083943 0.538908 0.610569 1 S S100 1 0.164602 0.667521 0.609311 1 S S101 1 0.251462 0.792472 0.610680 1 S S102 1 0.333982 0.917372 0.610963 1 S S103 1 0.083455 0.291024 0.610858 1 S S104 1 0.167009 0.415665 0.610874 1 S S105 1 0.249900 0.541985 0.610751 1 S S106 1 0.332857 0.666854 0.610705 1 S S107 1 0.417014 0.792064 0.610803 1 S S108 1 0.500000 0.917192 0.610871 1 S S109 1 0.083451 0.041937 0.610874 1 S S110 1 0.166818 0.166627 0.610827 1 S S111 1 0.250229 0.291468 0.610867 1 S S112 1 0.333399 0.416846 0.610770 1 S S113 1 0.416600 0.541912 0.610687 1 S S114 1 0.500000 0.666814 0.610713 1 S S115 1 0.582986 0.792064 0.610803 1 S S116 1 0.666018 0.917372 0.610964 1 S S117 1 0.250570 0.042304 0.610933 1 S S118 1 0.333597 0.167009 0.610872 1 S S119 1 0.416752 0.292026 0.610819 1 S S120 1 0.500000 0.416981 0.610796 1 S S121 1 0.583400 0.541912 0.610687 1 S S122 1 0.667143 0.666853 0.610705 1 S S123 1 0.748538 0.792472 0.610681 1 S S124 1 0.832133 0.918012 0.610767 1 S S125 1 0.416893 0.042220 0.610866 1 S S126 1 0.500000 0.167163 0.610842 1 S S127 1 0.583248 0.292026 0.610820 1 S S128 1 0.666601 0.416846 0.610770 1 S S129 1 0.750100 0.541985 0.610751 1 S S130 1 0.835398 0.667521 0.609311 1 S S131 1 0.913802 0.793824 0.610930 1 S S132 1 0.000000 0.916836 0.610401 1 S S133 1 0.583107 0.042220 0.610866 1 S S134 1 0.666403 0.167009 0.610872 1 S S135 1 0.749771 0.291468 0.610867 1 S S136 1 0.832991 0.415665 0.610874 1 S S137 1 0.916057 0.538908 0.610568 1 S S138 1 -0.000000 0.658531 0.614397 1 S S139 1 0.749430 0.042304 0.610935 1 S S140 1 0.833182 0.166627 0.610827 1 S S141 1 0.916545 0.291025 0.610858 1 S S142 1 -0.000000 0.415088 0.611155 1 S S143 1 0.916550 0.041937 0.610874 1 S S144 1 0.000000 0.166483 0.610836 1