# generated using pymatgen data_SnW48S95 _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 SnW48S95 _chemical_formula_sum 'Sn1 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 Sn Sn1 1 0.083333 0.792478 0.323927 1 W W2 1 0.002961 0.751561 0.510288 1 W W3 1 0.083333 0.872028 0.510304 1 W W4 1 0.000000 0.500946 0.500539 1 W W5 1 0.083333 0.627337 0.504876 1 W W6 1 0.163705 0.751561 0.510289 1 W W7 1 0.247873 0.873873 0.504733 1 W W8 1 0.000148 0.250239 0.498971 1 W W9 1 0.083334 0.375707 0.499478 1 W W10 1 0.166666 0.500946 0.500539 1 W W11 1 0.249481 0.626095 0.501036 1 W W12 1 0.332187 0.749903 0.500882 1 W W13 1 0.416124 0.874408 0.500413 1 W W14 1 0.000732 -0.000873 0.501169 1 W W15 1 0.083333 0.125016 0.499429 1 W W16 1 0.166519 0.250239 0.498971 1 W W17 1 0.249783 0.375495 0.499065 1 W W18 1 0.333056 0.500621 0.499014 1 W W19 1 0.416580 0.625121 0.498946 1 W W20 1 0.499695 0.749797 0.498920 1 W W21 1 0.583333 0.874524 0.499408 1 W W22 1 0.165934 -0.000873 0.501169 1 W W23 1 0.249516 0.124629 0.499405 1 W W24 1 0.332989 0.249995 0.498874 1 W W25 1 0.416471 0.375202 0.498604 1 W W26 1 0.499909 0.500186 0.498342 1 W W27 1 0.583334 0.625080 0.498303 1 W W28 1 0.666972 0.749797 0.498920 1 W W29 1 0.750542 0.874408 0.500413 1 W W30 1 0.332571 -0.000526 0.500651 1 W W31 1 0.416281 0.124545 0.499414 1 W W32 1 0.499838 0.249778 0.498846 1 W W33 1 0.583333 0.375060 0.498486 1 W W34 1 0.666759 0.500185 0.498341 1 W W35 1 0.750087 0.625120 0.498946 1 W W36 1 0.834480 0.749903 0.500882 1 W W37 1 0.918794 0.873873 0.504732 1 W W38 1 0.499676 -0.000639 0.499822 1 W W39 1 0.583333 0.124473 0.499317 1 W W40 1 0.666829 0.249778 0.498845 1 W W41 1 0.750197 0.375201 0.498604 1 W W42 1 0.833611 0.500621 0.499014 1 W W43 1 0.917186 0.626095 0.501035 1 W W44 1 0.666991 -0.000639 0.499822 1 W W45 1 0.750386 0.124545 0.499414 1 W W46 1 0.833677 0.249995 0.498874 1 W W47 1 0.916884 0.375495 0.499065 1 W W48 1 0.834095 -0.000526 0.500651 1 W W49 1 0.917150 0.124629 0.499405 1 S S50 1 0.164429 0.912563 0.394052 1 S S51 1 0.083333 0.544285 0.391700 1 S S52 1 0.163651 0.670551 0.394115 1 S S53 1 0.244760 0.792041 0.394009 1 S S54 1 0.331055 0.915368 0.391624 1 S S55 1 0.083333 0.292321 0.388520 1 S S56 1 0.166385 0.417882 0.389066 1 S S57 1 0.249147 0.543065 0.389473 1 S S58 1 0.332400 0.667167 0.389562 1 S S59 1 0.415271 0.791537 0.389315 1 S S60 1 0.499339 0.916048 0.389204 1 S S61 1 0.083333 0.040877 0.389931 1 S S62 1 0.166542 0.166522 0.388562 1 S S63 1 0.249713 0.292011 0.388369 1 S S64 1 0.332916 0.417211 0.388333 1 S S65 1 0.416221 0.541998 0.388002 1 S S66 1 0.499672 0.666818 0.387841 1 S S67 1 0.583333 0.791510 0.388303 1 S S68 1 0.667328 0.916048 0.389204 1 S S69 1 0.249154 0.040478 0.389745 1 S S70 1 0.332907 0.166191 0.388753 1 S S71 1 0.416410 0.291561 0.388366 1 S S72 1 0.499842 0.416736 0.387959 1 S S73 1 0.583333 0.541806 0.387609 1 S S74 1 0.666996 0.666818 0.387840 1 S S75 1 0.751396 0.791537 0.389315 1 S S76 1 0.835611 0.915368 0.391623 1 S S77 1 0.415921 0.040736 0.389427 1 S S78 1 0.499767 0.166032 0.388803 1 S S79 1 0.583333 0.291399 0.388395 1 S S80 1 0.666825 0.416736 0.387959 1 S S81 1 0.750446 0.541998 0.388002 1 S S82 1 0.834267 0.667166 0.389561 1 S S83 1 0.921906 0.792041 0.394009 1 S S84 1 0.002238 0.912563 0.394052 1 S S85 1 0.583333 0.040803 0.389188 1 S S86 1 0.666900 0.166032 0.388803 1 S S87 1 0.750257 0.291561 0.388366 1 S S88 1 0.833751 0.417211 0.388333 1 S S89 1 0.917519 0.543065 0.389473 1 S S90 1 0.003016 0.670551 0.394115 1 S S91 1 0.750745 0.040736 0.389427 1 S S92 1 0.833760 0.166191 0.388753 1 S S93 1 0.916953 0.292012 0.388369 1 S S94 1 0.000282 0.417882 0.389066 1 S S95 1 0.917512 0.040478 0.389745 1 S S96 1 0.000124 0.166522 0.388562 1 S S97 1 0.083333 0.791709 0.623891 1 S S98 1 0.165918 0.917500 0.616511 1 S S99 1 0.083334 0.541713 0.612180 1 S S100 1 0.167987 0.666932 0.616567 1 S S101 1 0.250580 0.790597 0.616441 1 S S102 1 0.333561 0.916484 0.612095 1 S S103 1 0.083333 0.292010 0.609670 1 S S104 1 0.166779 0.417029 0.610331 1 S S105 1 0.250431 0.542192 0.610896 1 S S106 1 0.333867 0.666521 0.610966 1 S S107 1 0.416692 0.790991 0.610720 1 S S108 1 0.500059 0.916035 0.610506 1 S S109 1 0.083333 0.042103 0.611213 1 S S110 1 0.166530 0.166918 0.609902 1 S S111 1 0.249826 0.291948 0.609451 1 S S112 1 0.333311 0.417042 0.609369 1 S S113 1 0.416801 0.541799 0.609462 1 S S114 1 0.500139 0.666513 0.609448 1 S S115 1 0.583334 0.791122 0.609702 1 S S116 1 0.666607 0.916034 0.610507 1 S S117 1 0.249393 0.041693 0.611053 1 S S118 1 0.332951 0.166620 0.609663 1 S S119 1 0.416464 0.291744 0.609138 1 S S120 1 0.499955 0.416850 0.608947 1 S S121 1 0.583335 0.541767 0.608924 1 S S122 1 0.666529 0.666513 0.609448 1 S S123 1 0.749975 0.790990 0.610720 1 S S124 1 0.833105 0.916484 0.612095 1 S S125 1 0.416430 0.041365 0.610514 1 S S126 1 0.499860 0.166405 0.609557 1 S S127 1 0.583333 0.291647 0.609056 1 S S128 1 0.666713 0.416849 0.608947 1 S S129 1 0.749866 0.541799 0.609462 1 S S130 1 0.832800 0.666521 0.610966 1 S S131 1 0.916087 0.790597 0.616441 1 S S132 1 0.000749 0.917500 0.616511 1 S S133 1 0.583333 0.041163 0.610090 1 S S134 1 0.666807 0.166405 0.609557 1 S S135 1 0.750203 0.291744 0.609138 1 S S136 1 0.833355 0.417042 0.609369 1 S S137 1 0.916236 0.542192 0.610897 1 S S138 1 -0.001320 0.666932 0.616567 1 S S139 1 0.750236 0.041365 0.610513 1 S S140 1 0.833716 0.166621 0.609663 1 S S141 1 0.916841 0.291948 0.609451 1 S S142 1 -0.000112 0.417029 0.610331 1 S S143 1 0.917272 0.041692 0.611053 1 S S144 1 0.000136 0.166918 0.609902 1