# generated using pymatgen data_CuW48S95 _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 CuW48S95 _chemical_formula_sum 'Cu1 W48 S95' _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 0.083333 0.791694 0.370322 1 W W2 1 0.001063 0.750617 0.505288 1 W W3 1 0.083333 0.873929 0.505283 1 W W4 1 -0.000003 0.500691 0.500046 1 W W5 1 0.083333 0.626826 0.502263 1 W W6 1 0.165603 0.750617 0.505288 1 W W7 1 0.248363 0.874154 0.502238 1 W W8 1 0.000071 0.250148 0.499400 1 W W9 1 0.083333 0.375437 0.499731 1 W W10 1 0.166669 0.500691 0.500046 1 W W11 1 0.249590 0.625734 0.500071 1 W W12 1 0.332590 0.750021 0.499993 1 W W13 1 0.416265 0.874602 0.499881 1 W W14 1 0.000408 -0.000613 0.500075 1 W W15 1 0.083333 0.124943 0.499307 1 W W16 1 0.166596 0.250148 0.499400 1 W W17 1 0.249879 0.375322 0.499619 1 W W18 1 0.333171 0.500392 0.499461 1 W W19 1 0.416567 0.625105 0.499201 1 W W20 1 0.499773 0.749888 0.499073 1 W W21 1 0.583333 0.874706 0.499440 1 W W22 1 0.166258 -0.000613 0.500075 1 W W23 1 0.249729 0.124761 0.499411 1 W W24 1 0.333163 0.249984 0.499598 1 W W25 1 0.416567 0.375110 0.499676 1 W W26 1 0.499959 0.500098 0.499356 1 W W27 1 0.583333 0.625030 0.498984 1 W W28 1 0.666894 0.749888 0.499073 1 W W29 1 0.750402 0.874602 0.499881 1 W W30 1 0.332812 -0.000363 0.500009 1 W W31 1 0.416459 0.124700 0.499751 1 W W32 1 0.499919 0.249847 0.499893 1 W W33 1 0.583333 0.374998 0.499781 1 W W34 1 0.666708 0.500098 0.499356 1 W W35 1 0.750099 0.625105 0.499202 1 W W36 1 0.834077 0.750022 0.499994 1 W W37 1 0.918304 0.874154 0.502238 1 W W38 1 0.499807 -0.000397 0.499838 1 W W39 1 0.583333 0.124659 0.499931 1 W W40 1 0.666747 0.249847 0.499893 1 W W41 1 0.750100 0.375110 0.499676 1 W W42 1 0.833496 0.500392 0.499461 1 W W43 1 0.917077 0.625734 0.500072 1 W W44 1 0.666860 -0.000397 0.499838 1 W W45 1 0.750207 0.124700 0.499751 1 W W46 1 0.833503 0.249984 0.499598 1 W W47 1 0.916788 0.375322 0.499619 1 W W48 1 0.833855 -0.000363 0.500009 1 W W49 1 0.916937 0.124761 0.499411 1 S S50 1 0.165171 0.914095 0.391316 1 S S51 1 0.083333 0.543352 0.390337 1 S S52 1 0.164853 0.669198 0.391297 1 S S53 1 0.246726 0.791849 0.391321 1 S S54 1 0.331858 0.915824 0.390278 1 S S55 1 0.083333 0.292063 0.388802 1 S S56 1 0.166537 0.417343 0.389128 1 S S57 1 0.249573 0.542469 0.389095 1 S S58 1 0.332892 0.666936 0.388895 1 S S59 1 0.415820 0.791598 0.388856 1 S S60 1 0.499605 0.916346 0.389019 1 S S61 1 0.083333 0.041262 0.388977 1 S S62 1 0.166636 0.166678 0.388614 1 S S63 1 0.249952 0.291894 0.388843 1 S S64 1 0.333226 0.416902 0.388906 1 S S65 1 0.416526 0.541748 0.388548 1 S S66 1 0.499856 0.666674 0.388239 1 S S67 1 0.583333 0.791572 0.388437 1 S S68 1 0.667062 0.916346 0.389019 1 S S69 1 0.249539 0.040991 0.389079 1 S S70 1 0.333233 0.166486 0.388928 1 S S71 1 0.416655 0.291620 0.389103 1 S S72 1 0.499987 0.416597 0.388938 1 S S73 1 0.583333 0.541606 0.388450 1 S S74 1 0.666811 0.666674 0.388239 1 S S75 1 0.750847 0.791598 0.388857 1 S S76 1 0.834808 0.915825 0.390278 1 S S77 1 0.416288 0.041177 0.389207 1 S S78 1 0.499957 0.166391 0.389252 1 S S79 1 0.583333 0.291510 0.389280 1 S S80 1 0.666680 0.416597 0.388938 1 S S81 1 0.750141 0.541748 0.388548 1 S S82 1 0.833774 0.666936 0.388896 1 S S83 1 0.919941 0.791849 0.391321 1 S S84 1 0.001495 0.914095 0.391316 1 S S85 1 0.583333 0.041280 0.389231 1 S S86 1 0.666709 0.166391 0.389252 1 S S87 1 0.750012 0.291620 0.389103 1 S S88 1 0.833440 0.416902 0.388906 1 S S89 1 0.917094 0.542469 0.389095 1 S S90 1 0.001814 0.669198 0.391297 1 S S91 1 0.750378 0.041177 0.389206 1 S S92 1 0.833434 0.166486 0.388928 1 S S93 1 0.916715 0.291894 0.388843 1 S S94 1 0.000130 0.417342 0.389128 1 S S95 1 0.917127 0.040991 0.389079 1 S S96 1 0.000031 0.166678 0.388614 1 S S97 1 0.083333 0.791706 0.616086 1 S S98 1 0.165983 0.917092 0.613865 1 S S99 1 0.083333 0.542063 0.611121 1 S S100 1 0.167455 0.667093 0.613882 1 S S101 1 0.250150 0.790938 0.613851 1 S S102 1 0.333216 0.916433 0.611049 1 S S103 1 0.083333 0.291856 0.610196 1 S S104 1 0.166672 0.417067 0.610490 1 S S105 1 0.250161 0.542190 0.610538 1 S S106 1 0.333489 0.666692 0.610423 1 S S107 1 0.416562 0.791260 0.610346 1 S S108 1 0.499949 0.916203 0.610386 1 S S109 1 0.083333 0.041770 0.610442 1 S S110 1 0.166551 0.166702 0.610054 1 S S111 1 0.249841 0.291824 0.610209 1 S S112 1 0.333225 0.416984 0.610252 1 S S113 1 0.416667 0.541870 0.610070 1 S S114 1 0.500028 0.666644 0.609814 1 S S115 1 0.583333 0.791320 0.609845 1 S S116 1 0.666718 0.916203 0.610386 1 S S117 1 0.249551 0.041565 0.610468 1 S S118 1 0.333030 0.166515 0.610207 1 S S119 1 0.416474 0.291674 0.610389 1 S S120 1 0.499933 0.416835 0.610316 1 S S121 1 0.583333 0.541835 0.609961 1 S S122 1 0.666638 0.666644 0.609814 1 S S123 1 0.750104 0.791260 0.610347 1 S S124 1 0.833451 0.916434 0.611048 1 S S125 1 0.416408 0.041332 0.610508 1 S S126 1 0.499846 0.166369 0.610509 1 S S127 1 0.583333 0.291591 0.610542 1 S S128 1 0.666734 0.416835 0.610316 1 S S129 1 0.750000 0.541870 0.610071 1 S S130 1 0.833178 0.666692 0.610424 1 S S131 1 0.916517 0.790939 0.613852 1 S S132 1 0.000684 0.917093 0.613866 1 S S133 1 0.583333 0.041222 0.610512 1 S S134 1 0.666821 0.166369 0.610509 1 S S135 1 0.750192 0.291674 0.610389 1 S S136 1 0.833442 0.416984 0.610253 1 S S137 1 0.916506 0.542190 0.610539 1 S S138 1 -0.000788 0.667093 0.613883 1 S S139 1 0.750259 0.041332 0.610508 1 S S140 1 0.833637 0.166515 0.610207 1 S S141 1 0.916826 0.291824 0.610209 1 S S142 1 -0.000005 0.417067 0.610490 1 S S143 1 0.917115 0.041565 0.610468 1 S S144 1 0.000115 0.166702 0.610054 1