# 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 0.083333 0.792574 0.379143 1 W W2 1 0.002414 0.751139 0.515147 1 W W3 1 0.083333 0.872869 0.515760 1 W W4 1 -0.000093 0.500128 0.500340 1 W W5 1 0.083333 0.624896 0.506841 1 W W6 1 0.164253 0.751139 0.515147 1 W W7 1 0.250050 0.874984 0.506549 1 W W8 1 0.000051 0.249957 0.497891 1 W W9 1 0.083333 0.375123 0.498429 1 W W10 1 0.166759 0.500128 0.500340 1 W W11 1 0.249178 0.625893 0.502280 1 W W12 1 0.331958 0.750127 0.501931 1 W W13 1 0.416594 0.874749 0.499891 1 W W14 1 0.000507 -0.001046 0.502612 1 W W15 1 0.083333 0.124682 0.499330 1 W W16 1 0.166616 0.249957 0.497891 1 W W17 1 0.249973 0.375084 0.497771 1 W W18 1 0.333125 0.500363 0.498190 1 W W19 1 0.416318 0.625188 0.498586 1 W W20 1 0.499680 0.749884 0.498013 1 W W21 1 0.583333 0.874788 0.498045 1 W W22 1 0.166159 -0.001046 0.502612 1 W W23 1 0.249743 0.124720 0.498580 1 W W24 1 0.333221 0.249957 0.497212 1 W W25 1 0.416563 0.375148 0.496876 1 W W26 1 0.499909 0.500155 0.497100 1 W W27 1 0.583333 0.625056 0.497397 1 W W28 1 0.666987 0.749884 0.498013 1 W W29 1 0.750073 0.874749 0.499890 1 W W30 1 0.333153 -0.000032 0.500203 1 W W31 1 0.416566 0.124963 0.497704 1 W W32 1 0.499955 0.250046 0.496703 1 W W33 1 0.583334 0.375108 0.496522 1 W W34 1 0.666756 0.500155 0.497099 1 W W35 1 0.750349 0.625188 0.498586 1 W W36 1 0.834709 0.750127 0.501931 1 W W37 1 0.916616 0.874985 0.506549 1 W W38 1 0.499910 -0.000167 0.498273 1 W W39 1 0.583333 0.124945 0.497316 1 W W40 1 0.666711 0.250046 0.496703 1 W W41 1 0.750104 0.375148 0.496876 1 W W42 1 0.833542 0.500363 0.498190 1 W W43 1 0.917489 0.625893 0.502280 1 W W44 1 0.666757 -0.000167 0.498273 1 W W45 1 0.750100 0.124963 0.497704 1 W W46 1 0.833446 0.249957 0.497212 1 W W47 1 0.916694 0.375084 0.497771 1 W W48 1 0.833514 -0.000032 0.500203 1 W W49 1 0.916923 0.124720 0.498580 1 S S50 1 0.164088 0.911470 0.395795 1 S S51 1 0.083333 0.543376 0.391951 1 S S52 1 0.162593 0.671040 0.395787 1 S S53 1 0.243221 0.792455 0.395353 1 S S54 1 0.331588 0.915817 0.391613 1 S S55 1 0.083333 0.291867 0.387277 1 S S56 1 0.166456 0.417485 0.388021 1 S S57 1 0.248908 0.543364 0.389549 1 S S58 1 0.331492 0.667477 0.390158 1 S S59 1 0.414512 0.791473 0.389190 1 S S60 1 0.499351 0.916243 0.387898 1 S S61 1 0.083333 0.040016 0.390789 1 S S62 1 0.166338 0.166083 0.387810 1 S S63 1 0.249702 0.291718 0.386807 1 S S64 1 0.332860 0.417238 0.386830 1 S S65 1 0.416049 0.542214 0.387131 1 S S66 1 0.499385 0.666765 0.387139 1 S S67 1 0.583333 0.791482 0.387256 1 S S68 1 0.667315 0.916243 0.387896 1 S S69 1 0.248686 0.040104 0.389787 1 S S70 1 0.332803 0.166153 0.387064 1 S S71 1 0.416374 0.291676 0.386149 1 S S72 1 0.499800 0.416912 0.386028 1 S S73 1 0.583333 0.541902 0.386380 1 S S74 1 0.667282 0.666765 0.387139 1 S S75 1 0.752154 0.791472 0.389190 1 S S76 1 0.835079 0.915817 0.391613 1 S S77 1 0.415939 0.041091 0.387940 1 S S78 1 0.499820 0.166364 0.386470 1 S S79 1 0.583333 0.291653 0.385849 1 S S80 1 0.666866 0.416913 0.386028 1 S S81 1 0.750617 0.542214 0.387131 1 S S82 1 0.835175 0.667477 0.390158 1 S S83 1 0.923446 0.792456 0.395353 1 S S84 1 0.002578 0.911470 0.395794 1 S S85 1 0.583333 0.041194 0.387237 1 S S86 1 0.666847 0.166364 0.386471 1 S S87 1 0.750293 0.291676 0.386150 1 S S88 1 0.833807 0.417238 0.386829 1 S S89 1 0.917759 0.543364 0.389549 1 S S90 1 0.004074 0.671040 0.395788 1 S S91 1 0.750728 0.041091 0.387940 1 S S92 1 0.833864 0.166153 0.387064 1 S S93 1 0.916964 0.291718 0.386807 1 S S94 1 0.000211 0.417485 0.388021 1 S S95 1 0.917980 0.040104 0.389787 1 S S96 1 0.000329 0.166083 0.387810 1 S S97 1 0.083333 0.791606 0.630552 1 S S98 1 0.169559 0.918301 0.618982 1 S S99 1 0.083333 0.539418 0.613007 1 S S100 1 0.167034 0.663853 0.618794 1 S S101 1 0.253001 0.792770 0.618466 1 S S102 1 0.335612 0.917640 0.612600 1 S S103 1 0.083333 0.291566 0.608700 1 S S104 1 0.167002 0.415973 0.609531 1 S S105 1 0.250735 0.541297 0.610717 1 S S106 1 0.333981 0.666423 0.611343 1 S S107 1 0.417348 0.791223 0.610286 1 S S108 1 0.500631 0.916642 0.609335 1 S S109 1 0.083333 0.042242 0.611985 1 S S110 1 0.166783 0.166954 0.609260 1 S S111 1 0.250208 0.291614 0.608278 1 S S112 1 0.333583 0.416590 0.608223 1 S S113 1 0.416964 0.541515 0.608622 1 S S114 1 0.500256 0.666544 0.608610 1 S S115 1 0.583333 0.791388 0.608494 1 S S116 1 0.666036 0.916643 0.609336 1 S S117 1 0.250152 0.042319 0.610893 1 S S118 1 0.333445 0.166897 0.608445 1 S S119 1 0.416768 0.291768 0.607552 1 S S120 1 0.500090 0.416631 0.607478 1 S S121 1 0.583333 0.541600 0.607835 1 S S122 1 0.666411 0.666544 0.608610 1 S S123 1 0.749318 0.791223 0.610286 1 S S124 1 0.831055 0.917640 0.612600 1 S S125 1 0.417219 0.042213 0.609367 1 S S126 1 0.500106 0.166964 0.607887 1 S S127 1 0.583333 0.291796 0.607281 1 S S128 1 0.666577 0.416631 0.607477 1 S S129 1 0.749703 0.541515 0.608622 1 S S130 1 0.832686 0.666423 0.611343 1 S S131 1 0.913665 0.792770 0.618466 1 S S132 1 -0.002892 0.918301 0.618982 1 S S133 1 0.583333 0.041852 0.608544 1 S S134 1 0.666561 0.166964 0.607887 1 S S135 1 0.749899 0.291768 0.607552 1 S S136 1 0.833084 0.416590 0.608223 1 S S137 1 0.915931 0.541297 0.610718 1 S S138 1 -0.000368 0.663853 0.618794 1 S S139 1 0.749448 0.042213 0.609367 1 S S140 1 0.833221 0.166897 0.608445 1 S S141 1 0.916459 0.291614 0.608278 1 S S142 1 -0.000336 0.415973 0.609531 1 S S143 1 0.916515 0.042319 0.610893 1 S S144 1 -0.000116 0.166954 0.609260 1