# generated using pymatgen data_W47SeS96 _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 W47SeS96 _chemical_formula_sum 'W47 Se1 S96' _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 W W1 1 0.085610 0.877703 0.500000 1 W W2 1 0.000000 0.498508 0.500000 1 W W3 1 0.084838 0.621901 0.500000 1 W W4 1 0.170414 0.750395 0.500000 1 W W5 1 0.251269 0.875766 0.500000 1 W W6 1 0.000000 0.249539 0.500000 1 W W7 1 0.083538 0.374091 0.500000 1 W W8 1 0.166762 0.498836 0.500000 1 W W9 1 0.250260 0.624839 0.500000 1 W W10 1 0.334242 0.750523 0.500000 1 W W11 1 0.417182 0.875459 0.499999 1 W W12 1 0.000000 0.000257 0.500000 1 W W13 1 0.083513 0.124993 0.499999 1 W W14 1 0.166868 0.249678 0.500000 1 W W15 1 0.250250 0.374530 0.500000 1 W W16 1 0.333459 0.499785 0.500000 1 W W17 1 0.416794 0.625031 0.500000 1 W W18 1 0.500000 0.750227 0.500000 1 W W19 1 0.582818 0.875459 0.500000 1 W W20 1 0.167727 0.000602 0.499999 1 W W21 1 0.250405 0.125297 0.499999 1 W W22 1 0.333567 0.250020 0.500000 1 W W23 1 0.416750 0.374963 0.500000 1 W W24 1 0.500000 0.499979 0.500000 1 W W25 1 0.583206 0.625031 0.500000 1 W W26 1 0.665758 0.750523 0.500000 1 W W27 1 0.748731 0.875767 0.500000 1 W W28 1 0.333945 0.000653 0.499999 1 W W29 1 0.416882 0.125369 0.500000 1 W W30 1 0.500000 0.250161 0.500000 1 W W31 1 0.583250 0.374963 0.500000 1 W W32 1 0.666541 0.499785 0.500000 1 W W33 1 0.749740 0.624839 0.500000 1 W W34 1 0.829586 0.750395 0.500000 1 W W35 1 0.914390 0.877703 0.500000 1 W W36 1 0.500000 0.000484 0.500000 1 W W37 1 0.583118 0.125369 0.500000 1 W W38 1 0.666433 0.250020 0.500000 1 W W39 1 0.749750 0.374530 0.500000 1 W W40 1 0.833238 0.498836 0.500000 1 W W41 1 0.915162 0.621901 0.500000 1 W W42 1 0.666055 0.000653 0.500000 1 W W43 1 0.749595 0.125297 0.500000 1 W W44 1 0.833132 0.249678 0.500000 1 W W45 1 0.916462 0.374091 0.500000 1 W W46 1 0.832273 0.000602 0.500000 1 W W47 1 0.916487 0.124993 0.500000 1 Se Se48 1 0.000000 0.750070 0.500000 1 S S49 1 0.087775 0.793934 0.389188 1 S S50 1 0.168519 0.917892 0.388574 1 S S51 1 0.083578 0.539568 0.388639 1 S S52 1 0.166814 0.666568 0.389904 1 S S53 1 0.251988 0.792551 0.388555 1 S S54 1 0.334272 0.917392 0.389150 1 S S55 1 0.083443 0.291009 0.389169 1 S S56 1 0.166897 0.415777 0.389171 1 S S57 1 0.250093 0.541339 0.389402 1 S S58 1 0.333579 0.666757 0.389364 1 S S59 1 0.417162 0.792053 0.389103 1 S S60 1 0.500000 0.917219 0.389035 1 S S61 1 0.083595 0.041785 0.389341 1 S S62 1 0.166853 0.166548 0.389182 1 S S63 1 0.250193 0.291367 0.389185 1 S S64 1 0.333441 0.416503 0.389245 1 S S65 1 0.416687 0.541649 0.389314 1 S S66 1 0.500000 0.666753 0.389278 1 S S67 1 0.582838 0.792053 0.389102 1 S S68 1 0.665728 0.917392 0.389149 1 S S69 1 0.250681 0.042232 0.389094 1 S S70 1 0.333616 0.166891 0.389141 1 S S71 1 0.416763 0.291754 0.389175 1 S S72 1 0.500000 0.416680 0.389246 1 S S73 1 0.583313 0.541649 0.389314 1 S S74 1 0.666421 0.666757 0.389364 1 S S75 1 0.748012 0.792551 0.388555 1 S S76 1 0.831481 0.917892 0.388574 1 S S77 1 0.416978 0.042215 0.389076 1 S S78 1 0.500000 0.167003 0.389101 1 S S79 1 0.583237 0.291754 0.389175 1 S S80 1 0.666559 0.416503 0.389245 1 S S81 1 0.749907 0.541339 0.389402 1 S S82 1 0.833186 0.666568 0.389904 1 S S83 1 0.912225 0.793934 0.389188 1 S S84 1 0.000000 0.916835 0.389879 1 S S85 1 0.583022 0.042215 0.389076 1 S S86 1 0.666384 0.166891 0.389141 1 S S87 1 0.749807 0.291367 0.389185 1 S S88 1 0.833103 0.415777 0.389171 1 S S89 1 0.916422 0.539568 0.388639 1 S S90 1 0.000000 0.662184 0.389277 1 S S91 1 0.749319 0.042232 0.389094 1 S S92 1 0.833147 0.166548 0.389182 1 S S93 1 0.916557 0.291009 0.389169 1 S S94 1 0.000000 0.415361 0.389236 1 S S95 1 0.916405 0.041785 0.389341 1 S S96 1 0.000000 0.166368 0.389247 1 S S97 1 0.087775 0.793934 0.610812 1 S S98 1 0.168519 0.917892 0.611426 1 S S99 1 0.083578 0.539568 0.611362 1 S S100 1 0.166814 0.666568 0.610096 1 S S101 1 0.251988 0.792551 0.611446 1 S S102 1 0.334272 0.917392 0.610851 1 S S103 1 0.083443 0.291008 0.610831 1 S S104 1 0.166897 0.415777 0.610829 1 S S105 1 0.250093 0.541339 0.610598 1 S S106 1 0.333579 0.666757 0.610636 1 S S107 1 0.417162 0.792053 0.610898 1 S S108 1 0.500000 0.917219 0.610965 1 S S109 1 0.083595 0.041785 0.610659 1 S S110 1 0.166853 0.166548 0.610818 1 S S111 1 0.250193 0.291367 0.610815 1 S S112 1 0.333441 0.416503 0.610755 1 S S113 1 0.416687 0.541649 0.610686 1 S S114 1 0.500000 0.666753 0.610723 1 S S115 1 0.582838 0.792053 0.610898 1 S S116 1 0.665728 0.917392 0.610851 1 S S117 1 0.250681 0.042232 0.610906 1 S S118 1 0.333616 0.166891 0.610860 1 S S119 1 0.416763 0.291754 0.610825 1 S S120 1 0.500000 0.416680 0.610754 1 S S121 1 0.583313 0.541649 0.610686 1 S S122 1 0.666421 0.666757 0.610636 1 S S123 1 0.748012 0.792551 0.611446 1 S S124 1 0.831481 0.917892 0.611426 1 S S125 1 0.416978 0.042215 0.610924 1 S S126 1 0.500000 0.167003 0.610899 1 S S127 1 0.583237 0.291754 0.610825 1 S S128 1 0.666559 0.416503 0.610755 1 S S129 1 0.749907 0.541339 0.610598 1 S S130 1 0.833186 0.666568 0.610096 1 S S131 1 0.912225 0.793934 0.610812 1 S S132 1 -0.000000 0.916835 0.610121 1 S S133 1 0.583022 0.042215 0.610924 1 S S134 1 0.666384 0.166891 0.610860 1 S S135 1 0.749807 0.291367 0.610815 1 S S136 1 0.833103 0.415777 0.610829 1 S S137 1 0.916422 0.539568 0.611361 1 S S138 1 -0.000000 0.662184 0.610723 1 S S139 1 0.749319 0.042232 0.610906 1 S S140 1 0.833147 0.166548 0.610818 1 S S141 1 0.916557 0.291008 0.610831 1 S S142 1 -0.000000 0.415361 0.610764 1 S S143 1 0.916405 0.041785 0.610659 1 S S144 1 -0.000000 0.166368 0.610753 1