# generated using pymatgen data_HfW48S95 _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 HfW48S95 _chemical_formula_sum 'Hf1 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 Hf Hf1 1 0.060137 0.803422 0.370174 1 W W2 1 -0.000129 0.748576 0.517150 1 W W3 1 0.084766 0.875739 0.517409 1 W W4 1 0.000071 0.500044 0.500947 1 W W5 1 0.083217 0.625520 0.506195 1 W W6 1 0.162813 0.751902 0.509108 1 W W7 1 0.249608 0.874764 0.506179 1 W W8 1 0.000342 0.249955 0.498763 1 W W9 1 0.083541 0.375114 0.499288 1 W W10 1 0.166841 0.500184 0.500364 1 W W11 1 0.248994 0.625960 0.501087 1 W W12 1 0.331959 0.750224 0.501035 1 W W13 1 0.416808 0.874675 0.499979 1 W W14 1 0.001268 -0.000891 0.502728 1 W W15 1 0.083740 0.124827 0.500272 1 W W16 1 0.166929 0.250001 0.498929 1 W W17 1 0.250114 0.375100 0.498334 1 W W18 1 0.333024 0.500444 0.498032 1 W W19 1 0.416216 0.625157 0.498137 1 W W20 1 0.499545 0.749848 0.498194 1 W W21 1 0.583642 0.874635 0.498164 1 W W22 1 0.166648 -0.000714 0.503816 1 W W23 1 0.250215 0.124830 0.499555 1 W W24 1 0.333539 0.249982 0.497766 1 W W25 1 0.416680 0.375113 0.496906 1 W W26 1 0.499817 0.500076 0.496763 1 W W27 1 0.583141 0.624965 0.497378 1 W W28 1 0.666867 0.749698 0.498304 1 W W29 1 0.750728 0.874401 0.499585 1 W W30 1 0.333591 -0.000126 0.500802 1 W W31 1 0.416963 0.124852 0.498007 1 W W32 1 0.500225 0.249923 0.496702 1 W W33 1 0.583439 0.375001 0.496279 1 W W34 1 0.666661 0.500024 0.497036 1 W W35 1 0.750079 0.624925 0.498940 1 W W36 1 0.834619 0.749550 0.502174 1 W W37 1 0.917476 0.874517 0.505854 1 W W38 1 0.500319 -0.000288 0.498302 1 W W39 1 0.583759 0.124760 0.497146 1 W W40 1 0.667012 0.249879 0.496608 1 W W41 1 0.750225 0.374963 0.497034 1 W W42 1 0.833431 0.500093 0.498677 1 W W43 1 0.917132 0.625479 0.503161 1 W W44 1 0.667271 -0.000425 0.497929 1 W W45 1 0.750578 0.124715 0.497471 1 W W46 1 0.833746 0.249865 0.497545 1 W W47 1 0.916924 0.375032 0.498513 1 W W48 1 0.834309 -0.000435 0.499667 1 W W49 1 0.917311 0.124684 0.498796 1 S S50 1 0.164577 0.912584 0.396762 1 S S51 1 0.083249 0.543446 0.392089 1 S S52 1 0.162804 0.670533 0.394274 1 S S53 1 0.244224 0.792579 0.394279 1 S S54 1 0.331648 0.915803 0.391886 1 S S55 1 0.083650 0.291825 0.388251 1 S S56 1 0.166475 0.417302 0.388548 1 S S57 1 0.248790 0.543086 0.389006 1 S S58 1 0.331554 0.667531 0.389328 1 S S59 1 0.414868 0.791644 0.388934 1 S S60 1 0.499640 0.916144 0.388012 1 S S61 1 0.084256 0.040477 0.391511 1 S S62 1 0.166781 0.166200 0.388869 1 S S63 1 0.249846 0.291682 0.387560 1 S S64 1 0.332789 0.417115 0.387019 1 S S65 1 0.415917 0.542134 0.386774 1 S S66 1 0.499354 0.666830 0.387042 1 S S67 1 0.583319 0.791335 0.387500 1 S S68 1 0.667721 0.915883 0.387788 1 S S69 1 0.249103 0.040292 0.390746 1 S S70 1 0.333044 0.166167 0.387694 1 S S71 1 0.416477 0.291575 0.386341 1 S S72 1 0.499794 0.416763 0.385806 1 S S73 1 0.583290 0.541853 0.386213 1 S S74 1 0.667179 0.666631 0.387364 1 S S75 1 0.752067 0.790961 0.389385 1 S S76 1 0.835787 0.915370 0.391030 1 S S77 1 0.416151 0.040977 0.388223 1 S S78 1 0.500059 0.166205 0.386510 1 S S79 1 0.583557 0.291472 0.385736 1 S S80 1 0.667082 0.416776 0.385960 1 S S81 1 0.750656 0.542009 0.387361 1 S S82 1 0.834920 0.666817 0.390619 1 S S83 1 0.923089 0.791573 0.392721 1 S S84 1 0.003389 0.911924 0.393022 1 S S85 1 0.583692 0.041008 0.387062 1 S S86 1 0.667254 0.166208 0.386321 1 S S87 1 0.750681 0.291545 0.386277 1 S S88 1 0.834090 0.417026 0.387303 1 S S89 1 0.917717 0.543052 0.390228 1 S S90 1 0.003047 0.670333 0.396495 1 S S91 1 0.751329 0.040809 0.387617 1 S S92 1 0.834357 0.166165 0.387190 1 S S93 1 0.917403 0.291736 0.387494 1 S S94 1 0.000475 0.417384 0.388775 1 S S95 1 0.918724 0.040237 0.389761 1 S S96 1 0.000889 0.166208 0.388525 1 S S97 1 0.083287 0.791568 0.626383 1 S S98 1 0.171171 0.918739 0.621071 1 S S99 1 0.083794 0.540014 0.612953 1 S S100 1 0.167505 0.666452 0.616192 1 S S101 1 0.250701 0.791075 0.616111 1 S S102 1 0.335559 0.917071 0.612715 1 S S103 1 0.083576 0.291600 0.609707 1 S S104 1 0.167250 0.416253 0.610079 1 S S105 1 0.250594 0.541761 0.610394 1 S S106 1 0.333668 0.666477 0.610397 1 S S107 1 0.416941 0.791205 0.610296 1 S S108 1 0.500935 0.916558 0.609422 1 S S109 1 0.083341 0.042340 0.612982 1 S S110 1 0.167218 0.167020 0.610347 1 S S111 1 0.250643 0.291725 0.609064 1 S S112 1 0.333833 0.416795 0.608373 1 S S113 1 0.416893 0.541583 0.608292 1 S S114 1 0.499925 0.666387 0.608561 1 S S115 1 0.583235 0.791301 0.608779 1 S S116 1 0.666696 0.916445 0.609097 1 S S117 1 0.251018 0.042478 0.611899 1 S S118 1 0.334122 0.166966 0.609057 1 S S119 1 0.417222 0.291812 0.607771 1 S S120 1 0.500232 0.416622 0.607252 1 S S121 1 0.583106 0.541445 0.607681 1 S S122 1 0.666071 0.666347 0.608885 1 S S123 1 0.749452 0.790982 0.610392 1 S S124 1 0.832173 0.917114 0.611925 1 S S125 1 0.417803 0.042059 0.609689 1 S S126 1 0.500651 0.166834 0.607905 1 S S127 1 0.583597 0.291718 0.607112 1 S S128 1 0.666525 0.416500 0.607373 1 S S129 1 0.749404 0.541241 0.608899 1 S S130 1 0.832183 0.666265 0.612056 1 S S131 1 0.913273 0.792905 0.619029 1 S S132 1 -0.003015 0.918320 0.619298 1 S S133 1 0.583933 0.041660 0.608355 1 S S134 1 0.667001 0.166705 0.607663 1 S S135 1 0.750006 0.291572 0.607716 1 S S136 1 0.832985 0.416362 0.608721 1 S S137 1 0.915811 0.540729 0.611392 1 S S138 1 -0.000267 0.662275 0.620770 1 S S139 1 0.750136 0.041780 0.608867 1 S S140 1 0.833419 0.166668 0.608548 1 S S141 1 0.916566 0.291535 0.608976 1 S S142 1 -0.000105 0.416042 0.610370 1 S S143 1 0.917023 0.042085 0.610788 1 S S144 1 -0.000012 0.166888 0.610004 1