# 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 0.000041 0.777742 0.500286 1 W W2 1 0.086471 0.878160 0.500111 1 W W3 1 0.999985 0.496642 0.499947 1 W W4 1 0.081784 0.620873 0.499869 1 W W5 1 0.169182 0.751084 0.500036 1 W W6 1 0.251444 0.875980 0.500022 1 W W7 1 0.999997 0.248884 0.500006 1 W W8 1 0.083422 0.373212 0.499996 1 W W9 1 0.167037 0.497774 0.499979 1 W W10 1 0.249135 0.624784 0.499973 1 W W11 1 0.333856 0.750349 0.499992 1 W W12 1 0.417138 0.875428 0.499985 1 W W13 1 0.000011 1.000367 0.500036 1 W W14 1 0.083631 0.124705 0.500001 1 W W15 1 0.166941 0.249271 0.500003 1 W W16 1 0.250223 0.374099 0.500004 1 W W17 1 0.333152 0.499951 0.499995 1 W W18 1 0.416481 0.625244 0.499989 1 W W19 1 0.500001 0.750242 0.499981 1 W W20 1 0.582886 0.875419 0.499983 1 W W21 1 0.168013 0.000779 0.500011 1 W W22 1 0.250627 0.125217 0.499993 1 W W23 1 0.333627 0.249952 0.500000 1 W W24 1 0.416713 0.375129 0.500004 1 W W25 1 0.499986 0.500227 0.499999 1 W W26 1 0.583500 0.625237 0.499984 1 W W27 1 0.666150 0.750335 0.499973 1 W W28 1 0.748580 0.875955 0.500004 1 W W29 1 0.334115 0.000580 0.499989 1 W W30 1 0.416953 0.125352 0.499992 1 W W31 1 0.499999 0.250264 0.500003 1 W W32 1 0.583267 0.375121 0.500010 1 W W33 1 0.666815 0.499937 0.499993 1 W W34 1 0.750840 0.624763 0.499956 1 W W35 1 0.830823 0.751047 0.500018 1 W W36 1 0.913566 0.878135 0.500097 1 W W37 1 0.500012 0.000418 0.499984 1 W W38 1 0.583061 0.125346 0.499994 1 W W39 1 0.666371 0.249940 0.500005 1 W W40 1 0.749756 0.374083 0.500008 1 W W41 1 0.832934 0.497752 0.499970 1 W W42 1 0.918169 0.620850 0.499860 1 W W43 1 0.665910 0.000566 0.499990 1 W W44 1 0.749388 0.125201 0.499995 1 W W45 1 0.833055 0.249258 0.500008 1 W W46 1 0.916560 0.373205 0.499998 1 W W47 1 0.832013 0.000759 0.500006 1 W W48 1 0.916379 0.124697 0.500002 1 S S49 1 0.087075 0.793907 0.390453 1 S S50 1 0.168855 0.918255 0.388447 1 S S51 1 0.083623 0.537937 0.388921 1 S S52 1 0.164731 0.666750 0.390641 1 S S53 1 0.251535 0.792502 0.388850 1 S S54 1 0.334351 0.917336 0.389034 1 S S55 1 0.083409 0.290309 0.389103 1 S S56 1 0.166845 0.414953 0.389050 1 S S57 1 0.249640 0.541335 0.389340 1 S S58 1 0.332745 0.666632 0.389457 1 S S59 1 0.416952 0.791934 0.389179 1 S S60 1 0.500015 0.917097 0.389063 1 S S61 1 0.083695 0.041662 0.389280 1 S S62 1 0.166967 0.166248 0.389159 1 S S63 1 0.250201 0.291074 0.389135 1 S S64 1 0.333286 0.416587 0.389342 1 S S65 1 0.416512 0.541863 0.389411 1 S S66 1 0.499992 0.666825 0.389330 1 S S67 1 0.583053 0.791928 0.389174 1 S S68 1 0.665672 0.917324 0.389033 1 S S69 1 0.250943 0.042234 0.389018 1 S S70 1 0.333742 0.166869 0.389113 1 S S71 1 0.416753 0.291894 0.389227 1 S S72 1 0.499991 0.416930 0.389307 1 S S73 1 0.583456 0.541854 0.389406 1 S S74 1 0.667235 0.666617 0.389440 1 S S75 1 0.748483 0.792480 0.388830 1 S S76 1 0.831179 0.918230 0.388445 1 S S77 1 0.417060 0.042162 0.389060 1 S S78 1 0.500008 0.167069 0.389135 1 S S79 1 0.583245 0.291888 0.389230 1 S S80 1 0.666690 0.416572 0.389344 1 S S81 1 0.750327 0.541309 0.389329 1 S S82 1 0.835242 0.666719 0.390624 1 S S83 1 0.912986 0.793862 0.390473 1 S S84 1 1.000015 0.917178 0.390081 1 S S85 1 0.582966 0.042156 0.389064 1 S S86 1 0.666271 0.166856 0.389118 1 S S87 1 0.749790 0.291058 0.389137 1 S S88 1 0.833130 0.414931 0.389045 1 S S89 1 0.916344 0.537913 0.388907 1 S S90 1 0.999978 0.659895 0.390154 1 S S91 1 0.749080 0.042217 0.389021 1 S S92 1 0.833040 0.166237 0.389161 1 S S93 1 0.916581 0.290302 0.389105 1 S S94 1 0.999990 0.414144 0.388774 1 S S95 1 0.916322 0.041653 0.389280 1 S S96 1 1.000002 0.165865 0.389209 1 S S97 1 0.087229 0.793977 0.609909 1 S S98 1 0.168909 0.918295 0.611649 1 S S99 1 0.083592 0.537997 0.610950 1 S S100 1 0.164686 0.666704 0.609270 1 S S101 1 0.251568 0.792496 0.611190 1 S S102 1 0.334374 0.917341 0.610961 1 S S103 1 0.083410 0.290315 0.610912 1 S S104 1 0.166838 0.414968 0.610947 1 S S105 1 0.249630 0.541343 0.610632 1 S S106 1 0.332736 0.666626 0.610516 1 S S107 1 0.416961 0.791934 0.610797 1 S S108 1 0.500015 0.917095 0.610911 1 S S109 1 0.083708 0.041679 0.610752 1 S S110 1 0.166973 0.166246 0.610841 1 S S111 1 0.250203 0.291073 0.610877 1 S S112 1 0.333285 0.416593 0.610665 1 S S113 1 0.416510 0.541869 0.610580 1 S S114 1 0.499995 0.666829 0.610642 1 S S115 1 0.583055 0.791924 0.610790 1 S S116 1 0.665657 0.917323 0.610959 1 S S117 1 0.250958 0.042244 0.610974 1 S S118 1 0.333743 0.166865 0.610878 1 S S119 1 0.416752 0.291893 0.610781 1 S S120 1 0.499988 0.416935 0.610703 1 S S121 1 0.583462 0.541862 0.610580 1 S S122 1 0.667252 0.666614 0.610504 1 S S123 1 0.748452 0.792470 0.611173 1 S S124 1 0.831123 0.918260 0.611631 1 S S125 1 0.417062 0.042160 0.610920 1 S S126 1 0.500006 0.167064 0.610860 1 S S127 1 0.583243 0.291885 0.610785 1 S S128 1 0.666694 0.416582 0.610668 1 S S129 1 0.750341 0.541327 0.610620 1 S S130 1 0.835282 0.666678 0.609260 1 S S131 1 0.912803 0.793937 0.609884 1 S S132 1 0.000007 0.917218 0.610087 1 S S133 1 0.582962 0.042152 0.610922 1 S S134 1 0.666270 0.166852 0.610883 1 S S135 1 0.749789 0.291059 0.610882 1 S S136 1 0.833138 0.414953 0.610946 1 S S137 1 0.916370 0.537976 0.610953 1 S S138 1 0.999974 0.660075 0.609381 1 S S139 1 0.749070 0.042222 0.610980 1 S S140 1 0.833037 0.166234 0.610846 1 S S141 1 0.916582 0.290309 0.610914 1 S S142 1 0.999989 0.414178 0.611195 1 S S143 1 0.916307 0.041669 0.610753 1 S S144 1 1.000002 0.165864 0.610800 1