# generated using pymatgen data_NbW48S95 _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 NbW48S95 _chemical_formula_sum 'Nb1 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 Nb Nb1 1 0.083086 0.792812 0.371545 1 W W2 1 0.002192 0.750784 0.512998 1 W W3 1 0.083335 0.872819 0.513698 1 W W4 1 -0.000017 0.499946 0.500755 1 W W5 1 0.083336 0.624925 0.506350 1 W W6 1 0.164468 0.750788 0.512885 1 W W7 1 0.250038 0.875295 0.505827 1 W W8 1 0.000034 0.249775 0.498546 1 W W9 1 0.083334 0.374891 0.499050 1 W W10 1 0.166686 0.499948 0.500750 1 W W11 1 0.249229 0.625618 0.502241 1 W W12 1 0.331551 0.750268 0.501044 1 W W13 1 0.416468 0.874923 0.499594 1 W W14 1 0.000304 -0.000871 0.502866 1 W W15 1 0.083333 0.124574 0.499948 1 W W16 1 0.166632 0.249776 0.498547 1 W W17 1 0.249941 0.374949 0.498382 1 W W18 1 0.333056 0.500272 0.498504 1 W W19 1 0.416223 0.625305 0.498313 1 W W20 1 0.499584 0.750062 0.497526 1 W W21 1 0.583335 0.874938 0.497765 1 W W22 1 0.166384 -0.000844 0.502900 1 W W23 1 0.249845 0.124663 0.499208 1 W W24 1 0.333243 0.249900 0.497863 1 W W25 1 0.416556 0.375117 0.497338 1 W W26 1 0.499875 0.500228 0.497188 1 W W27 1 0.583334 0.625202 0.497114 1 W W28 1 0.667087 0.750062 0.497521 1 W W29 1 0.750209 0.874922 0.499593 1 W W30 1 0.333239 -0.000064 0.500514 1 W W31 1 0.416618 0.124978 0.498241 1 W W32 1 0.499969 0.250057 0.497246 1 W W33 1 0.583333 0.375154 0.496924 1 W W34 1 0.666791 0.500228 0.497188 1 W W35 1 0.750445 0.625305 0.498311 1 W W36 1 0.835132 0.750267 0.501035 1 W W37 1 0.916613 0.875305 0.505835 1 W W38 1 0.499944 -0.000068 0.498396 1 W W39 1 0.583335 0.125000 0.497718 1 W W40 1 0.666698 0.250057 0.497246 1 W W41 1 0.750110 0.375116 0.497338 1 W W42 1 0.833608 0.500268 0.498506 1 W W43 1 0.917431 0.625600 0.502265 1 W W44 1 0.666727 -0.000069 0.498395 1 W W45 1 0.750050 0.124976 0.498238 1 W W46 1 0.833425 0.249897 0.497862 1 W W47 1 0.916726 0.374948 0.498383 1 W W48 1 0.833435 -0.000070 0.500508 1 W W49 1 0.916828 0.124658 0.499199 1 S S50 1 0.164091 0.911942 0.395907 1 S S51 1 0.083333 0.543113 0.392138 1 S S52 1 0.163092 0.670540 0.395501 1 S S53 1 0.242418 0.792783 0.394179 1 S S54 1 0.331624 0.916119 0.391248 1 S S55 1 0.083333 0.291633 0.387969 1 S S56 1 0.166394 0.417243 0.388606 1 S S57 1 0.248811 0.543027 0.389755 1 S S58 1 0.331266 0.667401 0.389795 1 S S59 1 0.414367 0.791685 0.388659 1 S S60 1 0.499331 0.916488 0.387754 1 S S61 1 0.083341 0.040027 0.391173 1 S S62 1 0.166365 0.165946 0.388459 1 S S63 1 0.249669 0.291575 0.387490 1 S S64 1 0.332768 0.417071 0.387332 1 S S65 1 0.415894 0.542130 0.387240 1 S S66 1 0.499311 0.666841 0.386832 1 S S67 1 0.583334 0.791688 0.386853 1 S S68 1 0.667341 0.916485 0.387755 1 S S69 1 0.248853 0.040240 0.390087 1 S S70 1 0.332822 0.166150 0.387713 1 S S71 1 0.416343 0.291619 0.386733 1 S S72 1 0.499756 0.416860 0.386404 1 S S73 1 0.583333 0.541883 0.386412 1 S S74 1 0.667357 0.666840 0.386829 1 S S75 1 0.752308 0.791684 0.388653 1 S S76 1 0.835042 0.916119 0.391237 1 S S77 1 0.415921 0.041230 0.388295 1 S S78 1 0.499802 0.166415 0.386975 1 S S79 1 0.583334 0.291649 0.386375 1 S S80 1 0.666910 0.416859 0.386404 1 S S81 1 0.750773 0.542129 0.387241 1 S S82 1 0.835412 0.667396 0.389795 1 S S83 1 0.924334 0.792810 0.394182 1 S S84 1 0.002597 0.911855 0.395836 1 S S85 1 0.583335 0.041382 0.387454 1 S S86 1 0.666865 0.166414 0.386974 1 S S87 1 0.750325 0.291617 0.386733 1 S S88 1 0.833897 0.417069 0.387332 1 S S89 1 0.917855 0.543021 0.389760 1 S S90 1 0.003565 0.670526 0.395569 1 S S91 1 0.750750 0.041229 0.388293 1 S S92 1 0.833846 0.166148 0.387710 1 S S93 1 0.916997 0.291574 0.387490 1 S S94 1 0.000273 0.417243 0.388608 1 S S95 1 0.917824 0.040231 0.390075 1 S S96 1 0.000303 0.165946 0.388455 1 S S97 1 0.083342 0.791496 0.627031 1 S S98 1 0.169081 0.918054 0.618237 1 S S99 1 0.083340 0.539751 0.613178 1 S S100 1 0.167052 0.664247 0.618154 1 S S101 1 0.252192 0.792506 0.617423 1 S S102 1 0.335474 0.917400 0.612817 1 S S103 1 0.083333 0.291357 0.609354 1 S S104 1 0.166946 0.415895 0.610106 1 S S105 1 0.250646 0.541263 0.611006 1 S S106 1 0.333887 0.666741 0.610888 1 S S107 1 0.416926 0.791240 0.609570 1 S S108 1 0.500577 0.916588 0.609153 1 S S109 1 0.083328 0.042052 0.612494 1 S S110 1 0.166802 0.166780 0.609899 1 S S111 1 0.250194 0.291510 0.608917 1 S S112 1 0.333601 0.416588 0.608676 1 S S113 1 0.416926 0.541742 0.608602 1 S S114 1 0.500190 0.666770 0.608183 1 S S115 1 0.583338 0.791466 0.608019 1 S S116 1 0.666095 0.916587 0.609150 1 S S117 1 0.250290 0.042192 0.611362 1 S S118 1 0.333516 0.166837 0.609079 1 S S119 1 0.416811 0.291781 0.608112 1 S S120 1 0.500091 0.416797 0.607757 1 S S121 1 0.583333 0.541839 0.607741 1 S S122 1 0.666478 0.666770 0.608181 1 S S123 1 0.749750 0.791231 0.609556 1 S S124 1 0.831180 0.917412 0.612845 1 S S125 1 0.417288 0.042095 0.609715 1 S S126 1 0.500154 0.166961 0.608396 1 S S127 1 0.583334 0.291881 0.607760 1 S S128 1 0.666575 0.416796 0.607756 1 S S129 1 0.749739 0.541742 0.608603 1 S S130 1 0.832777 0.666745 0.610894 1 S S131 1 0.914444 0.792517 0.617449 1 S S132 1 -0.002391 0.918048 0.618230 1 S S133 1 0.583336 0.041836 0.608795 1 S S134 1 0.666515 0.166960 0.608395 1 S S135 1 0.749856 0.291779 0.608112 1 S S136 1 0.833064 0.416584 0.608677 1 S S137 1 0.916017 0.541249 0.611016 1 S S138 1 -0.000380 0.664200 0.618189 1 S S139 1 0.749386 0.042093 0.609710 1 S S140 1 0.833156 0.166831 0.609074 1 S S141 1 0.916472 0.291508 0.608917 1 S S142 1 -0.000277 0.415893 0.610108 1 S S143 1 0.916403 0.042176 0.611336 1 S S144 1 -0.000138 0.166778 0.609897 1