# generated using pymatgen data_NbW47S96 _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 NbW47S96 _chemical_formula_sum 'Nb1 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 Nb Nb1 1 -0.000000 0.750040 0.500000 1 W W2 1 0.084362 0.875657 0.500000 1 W W3 1 -0.000000 0.499237 0.500000 1 W W4 1 0.083453 0.623880 0.500000 1 W W5 1 0.167836 0.750459 0.500000 1 W W6 1 0.250734 0.875402 0.500000 1 W W7 1 0.000000 0.249884 0.500000 1 W W8 1 0.083393 0.374635 0.499999 1 W W9 1 0.166941 0.499377 0.499999 1 W W10 1 0.250021 0.624988 0.500001 1 W W11 1 0.334005 0.750121 0.500000 1 W W12 1 0.416928 0.875192 0.500000 1 W W13 1 -0.000000 0.000039 0.500000 1 W W14 1 0.083376 0.125055 0.500000 1 W W15 1 0.166712 0.249915 0.499999 1 W W16 1 0.250103 0.374775 0.499998 1 W W17 1 0.333396 0.499915 0.499999 1 W W18 1 0.416746 0.624990 0.500000 1 W W19 1 0.500000 0.750095 0.500000 1 W W20 1 0.583072 0.875192 0.500000 1 W W21 1 0.167145 0.000507 0.500000 1 W W22 1 0.250171 0.125172 0.500000 1 W W23 1 0.333398 0.249991 0.499999 1 W W24 1 0.416690 0.374970 0.499999 1 W W25 1 0.500000 0.499973 0.500000 1 W W26 1 0.583254 0.624990 0.500000 1 W W27 1 0.665995 0.750121 0.500000 1 W W28 1 0.749266 0.875402 0.500000 1 W W29 1 0.333625 0.000249 0.500000 1 W W30 1 0.416730 0.125092 0.500000 1 W W31 1 0.500000 0.250016 0.500000 1 W W32 1 0.583310 0.374970 0.500000 1 W W33 1 0.666604 0.499915 0.500000 1 W W34 1 0.749979 0.624988 0.499999 1 W W35 1 0.832164 0.750459 0.500000 1 W W36 1 0.915638 0.875657 0.500000 1 W W37 1 0.500000 0.000154 0.500000 1 W W38 1 0.583270 0.125092 0.500000 1 W W39 1 0.666602 0.249991 0.500000 1 W W40 1 0.749897 0.374776 0.500000 1 W W41 1 0.833059 0.499377 0.500000 1 W W42 1 0.916547 0.623880 0.500000 1 W W43 1 0.666375 0.000249 0.500000 1 W W44 1 0.749829 0.125172 0.500000 1 W W45 1 0.833288 0.249916 0.500000 1 W W46 1 0.916607 0.374635 0.500000 1 W W47 1 0.832855 0.000507 0.500000 1 W W48 1 0.916624 0.125055 0.500000 1 S S49 1 0.085687 0.792849 0.388440 1 S S50 1 0.167514 0.917350 0.389322 1 S S51 1 0.083588 0.540665 0.389329 1 S S52 1 0.166651 0.666669 0.389730 1 S S53 1 0.251078 0.791983 0.389315 1 S S54 1 0.333818 0.916973 0.389146 1 S S55 1 0.083354 0.291461 0.389186 1 S S56 1 0.166797 0.416205 0.389157 1 S S57 1 0.250083 0.541553 0.389333 1 S S58 1 0.333457 0.666656 0.389332 1 S S59 1 0.417022 0.791846 0.389129 1 S S60 1 0.500000 0.916869 0.389132 1 S S61 1 0.083398 0.041768 0.389319 1 S S62 1 0.166709 0.166670 0.389218 1 S S63 1 0.250054 0.291537 0.389195 1 S S64 1 0.333372 0.416596 0.389240 1 S S65 1 0.416696 0.541641 0.389257 1 S S66 1 0.500000 0.666682 0.389244 1 S S67 1 0.582978 0.791846 0.389129 1 S S68 1 0.666182 0.916973 0.389146 1 S S69 1 0.250374 0.041990 0.389150 1 S S70 1 0.333440 0.166748 0.389183 1 S S71 1 0.416689 0.291667 0.389227 1 S S72 1 0.500000 0.416648 0.389242 1 S S73 1 0.583304 0.541641 0.389257 1 S S74 1 0.666543 0.666656 0.389331 1 S S75 1 0.748922 0.791983 0.389315 1 S S76 1 0.832486 0.917350 0.389322 1 S S77 1 0.416797 0.041821 0.389156 1 S S78 1 0.500000 0.166721 0.389204 1 S S79 1 0.583311 0.291667 0.389226 1 S S80 1 0.666628 0.416596 0.389239 1 S S81 1 0.749917 0.541553 0.389332 1 S S82 1 0.833349 0.666669 0.389729 1 S S83 1 0.914313 0.792849 0.388440 1 S S84 1 0.000000 0.916666 0.389721 1 S S85 1 0.583203 0.041821 0.389156 1 S S86 1 0.666560 0.166748 0.389183 1 S S87 1 0.749947 0.291537 0.389195 1 S S88 1 0.833203 0.416205 0.389157 1 S S89 1 0.916412 0.540665 0.389329 1 S S90 1 0.000000 0.664317 0.388469 1 S S91 1 0.749626 0.041990 0.389150 1 S S92 1 0.833292 0.166670 0.389218 1 S S93 1 0.916646 0.291461 0.389186 1 S S94 1 0.000000 0.416120 0.389163 1 S S95 1 0.916602 0.041768 0.389319 1 S S96 1 0.000000 0.166637 0.389229 1 S S97 1 0.085687 0.792849 0.611560 1 S S98 1 0.167514 0.917350 0.610678 1 S S99 1 0.083588 0.540665 0.610672 1 S S100 1 0.166650 0.666669 0.610271 1 S S101 1 0.251078 0.791983 0.610685 1 S S102 1 0.333818 0.916973 0.610854 1 S S103 1 0.083354 0.291461 0.610815 1 S S104 1 0.166796 0.416205 0.610844 1 S S105 1 0.250083 0.541553 0.610668 1 S S106 1 0.333457 0.666656 0.610669 1 S S107 1 0.417022 0.791846 0.610871 1 S S108 1 0.500000 0.916869 0.610868 1 S S109 1 0.083398 0.041768 0.610681 1 S S110 1 0.166709 0.166670 0.610782 1 S S111 1 0.250054 0.291537 0.610805 1 S S112 1 0.333372 0.416596 0.610762 1 S S113 1 0.416696 0.541641 0.610743 1 S S114 1 0.500000 0.666682 0.610756 1 S S115 1 0.582978 0.791846 0.610871 1 S S116 1 0.666182 0.916973 0.610854 1 S S117 1 0.250374 0.041990 0.610850 1 S S118 1 0.333440 0.166748 0.610817 1 S S119 1 0.416689 0.291667 0.610774 1 S S120 1 0.500000 0.416648 0.610759 1 S S121 1 0.583304 0.541641 0.610743 1 S S122 1 0.666543 0.666656 0.610669 1 S S123 1 0.748922 0.791983 0.610685 1 S S124 1 0.832486 0.917350 0.610678 1 S S125 1 0.416797 0.041821 0.610844 1 S S126 1 0.500000 0.166721 0.610796 1 S S127 1 0.583311 0.291667 0.610774 1 S S128 1 0.666628 0.416596 0.610761 1 S S129 1 0.749917 0.541553 0.610668 1 S S130 1 0.833349 0.666669 0.610270 1 S S131 1 0.914313 0.792849 0.611560 1 S S132 1 -0.000000 0.916666 0.610279 1 S S133 1 0.583203 0.041821 0.610844 1 S S134 1 0.666560 0.166748 0.610817 1 S S135 1 0.749947 0.291537 0.610805 1 S S136 1 0.833203 0.416205 0.610843 1 S S137 1 0.916412 0.540665 0.610671 1 S S138 1 -0.000000 0.664318 0.611531 1 S S139 1 0.749626 0.041990 0.610850 1 S S140 1 0.833292 0.166670 0.610782 1 S S141 1 0.916646 0.291461 0.610814 1 S S142 1 -0.000000 0.416120 0.610837 1 S S143 1 0.916602 0.041768 0.610681 1 S S144 1 0.000000 0.166637 0.610772 1