# generated using pymatgen data_BeW47S96 _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 BeW47S96 _chemical_formula_sum 'Be1 W47 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 Be Be1 1 0.000000 0.785586 0.500015 1 W W2 1 0.081844 0.878449 0.500001 1 W W3 1 0.000000 0.496277 0.500000 1 W W4 1 0.080825 0.619224 0.499999 1 W W5 1 0.166115 0.752637 0.500000 1 W W6 1 0.249876 0.875677 0.499996 1 W W7 1 -0.000000 0.249394 0.500004 1 W W8 1 0.083655 0.373301 0.500005 1 W W9 1 0.167681 0.497811 0.500004 1 W W10 1 0.248487 0.625134 0.500002 1 W W11 1 0.332656 0.749952 0.499997 1 W W12 1 0.416644 0.875155 0.499996 1 W W13 1 0.000001 0.001577 0.499999 1 W W14 1 0.083567 0.125495 0.499999 1 W W15 1 0.167237 0.249566 0.500003 1 W W16 1 0.250707 0.374148 0.500008 1 W W17 1 0.333208 0.500018 0.500007 1 W W18 1 0.416288 0.625294 0.500003 1 W W19 1 0.500000 0.749970 0.499997 1 W W20 1 0.583355 0.875156 0.500000 1 W W21 1 0.167384 0.001162 0.499996 1 W W22 1 0.250577 0.125148 0.499998 1 W W23 1 0.333796 0.249838 0.500002 1 W W24 1 0.416841 0.375101 0.500005 1 W W25 1 0.500000 0.500213 0.500005 1 W W26 1 0.583712 0.625294 0.500002 1 W W27 1 0.667345 0.749952 0.500003 1 W W28 1 0.750123 0.875677 0.500005 1 W W29 1 0.333485 0.000286 0.499994 1 W W30 1 0.416934 0.125036 0.499997 1 W W31 1 0.500000 0.250086 0.499999 1 W W32 1 0.583158 0.375101 0.500004 1 W W33 1 0.666792 0.500018 0.500002 1 W W34 1 0.751513 0.625135 0.500001 1 W W35 1 0.833884 0.752638 0.500001 1 W W36 1 0.918157 0.878449 0.500003 1 W W37 1 0.500000 -0.000029 0.499998 1 W W38 1 0.583065 0.125036 0.500001 1 W W39 1 0.666204 0.249838 0.500000 1 W W40 1 0.749294 0.374148 0.500001 1 W W41 1 0.832320 0.497810 0.499999 1 W W42 1 0.919175 0.619224 0.499999 1 W W43 1 0.666514 0.000285 0.500005 1 W W44 1 0.749423 0.125149 0.500004 1 W W45 1 0.832763 0.249565 0.500001 1 W W46 1 0.916345 0.373300 0.500002 1 W W47 1 0.832615 0.001162 0.500006 1 W W48 1 0.916433 0.125494 0.500002 1 S S49 1 0.081604 0.792350 0.392092 1 S S50 1 0.166674 0.918031 0.389184 1 S S51 1 0.083944 0.536868 0.388809 1 S S52 1 0.163090 0.667241 0.391199 1 S S53 1 0.249878 0.792460 0.389214 1 S S54 1 0.333426 0.916971 0.389218 1 S S55 1 0.083657 0.290509 0.389030 1 S S56 1 0.167314 0.414840 0.389075 1 S S57 1 0.249799 0.541688 0.389271 1 S S58 1 0.332230 0.666625 0.389385 1 S S59 1 0.416390 0.791619 0.389499 1 S S60 1 0.500000 0.916658 0.389160 1 S S61 1 0.083817 0.042665 0.389143 1 S S62 1 0.167166 0.166599 0.389110 1 S S63 1 0.250598 0.291113 0.389041 1 S S64 1 0.333592 0.416649 0.389195 1 S S65 1 0.416562 0.541900 0.389376 1 S S66 1 0.500000 0.666746 0.389275 1 S S67 1 0.583610 0.791619 0.389497 1 S S68 1 0.666574 0.916970 0.389214 1 S S69 1 0.250597 0.042161 0.388888 1 S S70 1 0.333830 0.166665 0.389091 1 S S71 1 0.416873 0.291773 0.389174 1 S S72 1 0.500000 0.416902 0.389194 1 S S73 1 0.583440 0.541900 0.389378 1 S S74 1 0.667771 0.666625 0.389386 1 S S75 1 0.750121 0.792459 0.389212 1 S S76 1 0.833326 0.918030 0.389180 1 S S77 1 0.416840 0.041719 0.389194 1 S S78 1 0.499999 0.166776 0.389124 1 S S79 1 0.583127 0.291775 0.389175 1 S S80 1 0.666409 0.416650 0.389199 1 S S81 1 0.750202 0.541688 0.389274 1 S S82 1 0.836910 0.667241 0.391199 1 S S83 1 0.918396 0.792351 0.392092 1 S S84 1 0.000002 0.919535 0.387553 1 S S85 1 0.583159 0.041719 0.389190 1 S S86 1 0.666170 0.166665 0.389089 1 S S87 1 0.749402 0.291114 0.389042 1 S S88 1 0.832686 0.414841 0.389079 1 S S89 1 0.916055 0.536868 0.388812 1 S S90 1 0.000000 0.657018 0.388216 1 S S91 1 0.749402 0.042161 0.388881 1 S S92 1 0.832835 0.166599 0.389109 1 S S93 1 0.916344 0.290509 0.389031 1 S S94 1 -0.000000 0.413911 0.388752 1 S S95 1 0.916184 0.042665 0.389141 1 S S96 1 -0.000000 0.166593 0.388992 1 S S97 1 0.081610 0.792355 0.607921 1 S S98 1 0.166676 0.918032 0.610817 1 S S99 1 0.083943 0.536869 0.611194 1 S S100 1 0.163090 0.667241 0.608801 1 S S101 1 0.249880 0.792461 0.610786 1 S S102 1 0.333427 0.916972 0.610777 1 S S103 1 0.083656 0.290510 0.610972 1 S S104 1 0.167313 0.414839 0.610925 1 S S105 1 0.249800 0.541689 0.610728 1 S S106 1 0.332231 0.666626 0.610613 1 S S107 1 0.416391 0.791620 0.610493 1 S S108 1 0.500000 0.916658 0.610828 1 S S109 1 0.083816 0.042665 0.610853 1 S S110 1 0.167167 0.166596 0.610890 1 S S111 1 0.250599 0.291114 0.610961 1 S S112 1 0.333593 0.416650 0.610801 1 S S113 1 0.416561 0.541901 0.610619 1 S S114 1 0.500000 0.666748 0.610718 1 S S115 1 0.583609 0.791620 0.610491 1 S S116 1 0.666572 0.916972 0.610773 1 S S117 1 0.250599 0.042160 0.611112 1 S S118 1 0.333829 0.166663 0.610907 1 S S119 1 0.416872 0.291774 0.610826 1 S S120 1 0.500000 0.416902 0.610805 1 S S121 1 0.583438 0.541901 0.610621 1 S S122 1 0.667769 0.666627 0.610613 1 S S123 1 0.750119 0.792462 0.610784 1 S S124 1 0.833323 0.918032 0.610814 1 S S125 1 0.416840 0.041718 0.610801 1 S S126 1 0.500000 0.166774 0.610877 1 S S127 1 0.583127 0.291773 0.610827 1 S S128 1 0.666406 0.416650 0.610806 1 S S129 1 0.750201 0.541690 0.610732 1 S S130 1 0.836910 0.667242 0.608802 1 S S131 1 0.918391 0.792355 0.607921 1 S S132 1 -0.000001 0.919537 0.612447 1 S S133 1 0.583160 0.041718 0.610798 1 S S134 1 0.666170 0.166663 0.610905 1 S S135 1 0.749401 0.291113 0.610962 1 S S136 1 0.832687 0.414840 0.610929 1 S S137 1 0.916057 0.536870 0.611195 1 S S138 1 0.000000 0.657023 0.611782 1 S S139 1 0.749402 0.042160 0.611105 1 S S140 1 0.832833 0.166595 0.610888 1 S S141 1 0.916344 0.290510 0.610973 1 S S142 1 0.000000 0.413910 0.611250 1 S S143 1 0.916183 0.042664 0.610850 1 S S144 1 0.000000 0.166592 0.611007 1