# 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 0.083341 0.794626 0.374982 1 W W2 1 0.002612 0.748697 0.504442 1 W W3 1 0.083327 0.876803 0.507635 1 W W4 1 -0.000034 0.499970 0.500600 1 W W5 1 0.083334 0.625355 0.502580 1 W W6 1 0.164060 0.748689 0.504449 1 W W7 1 0.248355 0.874826 0.502203 1 W W8 1 -0.000076 0.250022 0.499662 1 W W9 1 0.083334 0.375002 0.499993 1 W W10 1 0.166701 0.499968 0.500601 1 W W11 1 0.249351 0.625165 0.500284 1 W W12 1 0.332077 0.750051 0.499672 1 W W13 1 0.416214 0.874789 0.499352 1 W W14 1 -0.000012 0.000040 0.501726 1 W W15 1 0.083332 0.125170 0.500253 1 W W16 1 0.166742 0.250021 0.499661 1 W W17 1 0.250047 0.374997 0.499742 1 W W18 1 0.333196 0.500132 0.499555 1 W W19 1 0.416360 0.625099 0.498882 1 W W20 1 0.499563 0.749994 0.498321 1 W W21 1 0.583333 0.874855 0.498556 1 W W22 1 0.166674 0.000038 0.501723 1 W W23 1 0.250039 0.124984 0.499855 1 W W24 1 0.333441 0.249987 0.499523 1 W W25 1 0.416713 0.375058 0.499477 1 W W26 1 0.499936 0.500130 0.499072 1 W W27 1 0.583334 0.625160 0.498411 1 W W28 1 0.667105 0.749994 0.498321 1 W W29 1 0.750452 0.874790 0.499353 1 W W30 1 0.333061 -0.000092 0.500225 1 W W31 1 0.416689 0.124852 0.499546 1 W W32 1 0.500050 0.249938 0.499532 1 W W33 1 0.583334 0.375071 0.499396 1 W W34 1 0.666732 0.500131 0.499071 1 W W35 1 0.750308 0.625101 0.498881 1 W W36 1 0.834591 0.750054 0.499670 1 W W37 1 0.918310 0.874829 0.502206 1 W W38 1 0.499875 -0.000236 0.499242 1 W W39 1 0.583333 0.124824 0.499442 1 W W40 1 0.666616 0.249940 0.499533 1 W W41 1 0.749956 0.375060 0.499476 1 W W42 1 0.833473 0.500135 0.499553 1 W W43 1 0.917318 0.625169 0.500281 1 W W44 1 0.666790 -0.000235 0.499243 1 W W45 1 0.749976 0.124853 0.499547 1 W W46 1 0.833226 0.249989 0.499524 1 W W47 1 0.916621 0.374999 0.499743 1 W W48 1 0.833603 -0.000090 0.500228 1 W W49 1 0.916625 0.124986 0.499857 1 S S50 1 0.164808 0.915294 0.392069 1 S S51 1 0.083334 0.542215 0.390779 1 S S52 1 0.164438 0.667612 0.390725 1 S S53 1 0.245400 0.791640 0.391626 1 S S54 1 0.331705 0.916163 0.390233 1 S S55 1 0.083333 0.291745 0.389037 1 S S56 1 0.166594 0.416874 0.389376 1 S S57 1 0.249416 0.541923 0.389392 1 S S58 1 0.332306 0.666830 0.388881 1 S S59 1 0.415305 0.791682 0.388335 1 S S60 1 0.499490 0.916521 0.388302 1 S S61 1 0.083331 0.041369 0.390607 1 S S62 1 0.166626 0.166545 0.389114 1 S S63 1 0.250041 0.291695 0.388871 1 S S64 1 0.333231 0.416739 0.388877 1 S S65 1 0.416312 0.541666 0.388413 1 S S66 1 0.499593 0.666645 0.387739 1 S S67 1 0.583333 0.791579 0.387701 1 S S68 1 0.667176 0.916522 0.388302 1 S S69 1 0.249488 0.041235 0.389726 1 S S70 1 0.333320 0.166531 0.388878 1 S S71 1 0.416754 0.291653 0.388789 1 S S72 1 0.499970 0.416657 0.388581 1 S S73 1 0.583334 0.541629 0.388138 1 S S74 1 0.667074 0.666645 0.387737 1 S S75 1 0.751362 0.791684 0.388335 1 S S76 1 0.834960 0.916165 0.390235 1 S S77 1 0.416218 0.041379 0.388934 1 S S78 1 0.499994 0.166536 0.388790 1 S S79 1 0.583333 0.291626 0.388780 1 S S80 1 0.666698 0.416658 0.388581 1 S S81 1 0.750356 0.541668 0.388411 1 S S82 1 0.834362 0.666833 0.388878 1 S S83 1 0.921269 0.791646 0.391626 1 S S84 1 0.001851 0.915299 0.392071 1 S S85 1 0.583333 0.041484 0.388633 1 S S86 1 0.666671 0.166536 0.388790 1 S S87 1 0.749914 0.291656 0.388789 1 S S88 1 0.833438 0.416740 0.388876 1 S S89 1 0.917252 0.541926 0.389389 1 S S90 1 0.002236 0.667616 0.390724 1 S S91 1 0.750447 0.041380 0.388936 1 S S92 1 0.833345 0.166532 0.388879 1 S S93 1 0.916626 0.291696 0.388872 1 S S94 1 0.000073 0.416875 0.389376 1 S S95 1 0.917173 0.041238 0.389731 1 S S96 1 0.000039 0.166546 0.389115 1 S S97 1 0.083334 0.792159 0.615040 1 S S98 1 0.167641 0.917963 0.615328 1 S S99 1 0.083333 0.541057 0.612008 1 S S100 1 0.167322 0.666297 0.614088 1 S S101 1 0.249416 0.791058 0.612747 1 S S102 1 0.333437 0.916468 0.610927 1 S S103 1 0.083333 0.291569 0.610444 1 S S104 1 0.166810 0.416392 0.610869 1 S S105 1 0.250255 0.541694 0.610894 1 S S106 1 0.333333 0.666820 0.610054 1 S S107 1 0.416276 0.791331 0.609628 1 S S108 1 0.500060 0.916277 0.609653 1 S S109 1 0.083333 0.042336 0.611834 1 S S110 1 0.166849 0.166859 0.610633 1 S S111 1 0.250176 0.291614 0.610355 1 S S112 1 0.333468 0.416746 0.610298 1 S S113 1 0.416724 0.541922 0.609870 1 S S114 1 0.499959 0.666816 0.609141 1 S S115 1 0.583334 0.791411 0.608837 1 S S116 1 0.666605 0.916277 0.609653 1 S S117 1 0.250360 0.042099 0.611337 1 S S118 1 0.333538 0.166702 0.610319 1 S S119 1 0.416786 0.291693 0.610241 1 S S120 1 0.500050 0.416881 0.610061 1 S S121 1 0.583334 0.542018 0.609501 1 S S122 1 0.666709 0.666817 0.609140 1 S S123 1 0.750391 0.791332 0.609628 1 S S124 1 0.833226 0.916469 0.610931 1 S S125 1 0.416859 0.041521 0.610365 1 S S126 1 0.500075 0.166533 0.610241 1 S S127 1 0.583333 0.291722 0.610239 1 S S128 1 0.666620 0.416882 0.610059 1 S S129 1 0.749944 0.541924 0.609868 1 S S130 1 0.833334 0.666823 0.610049 1 S S131 1 0.917254 0.791059 0.612744 1 S S132 1 -0.000978 0.917967 0.615334 1 S S133 1 0.583332 0.041327 0.609945 1 S S134 1 0.666591 0.166534 0.610242 1 S S135 1 0.749880 0.291695 0.610241 1 S S136 1 0.833201 0.416750 0.610297 1 S S137 1 0.916414 0.541697 0.610891 1 S S138 1 -0.000656 0.666303 0.614082 1 S S139 1 0.749805 0.041523 0.610367 1 S S140 1 0.833127 0.166704 0.610320 1 S S141 1 0.916491 0.291618 0.610356 1 S S142 1 -0.000142 0.416394 0.610868 1 S S143 1 0.916304 0.042101 0.611339 1 S S144 1 -0.000182 0.166860 0.610634 1