# 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 0.750014 0.500000 1 W W2 1 0.084046 0.875145 0.500000 1 W W3 1 -0.000000 0.499809 0.500000 1 W W4 1 0.083137 0.624409 0.500000 1 W W5 1 0.167191 0.750452 0.500000 1 W W6 1 0.250244 0.875082 0.500000 1 W W7 1 -0.000000 0.249978 0.500000 1 W W8 1 0.083362 0.374973 0.500000 1 W W9 1 0.166699 0.499829 0.500000 1 W W10 1 0.249883 0.625084 0.500000 1 W W11 1 0.333576 0.750061 0.500000 1 W W12 1 0.416741 0.874939 0.500000 1 W W13 1 0.000000 -0.000133 0.500000 1 W W14 1 0.083276 0.124850 0.500000 1 W W15 1 0.166644 0.250041 0.500000 1 W W16 1 0.249889 0.374999 0.500000 1 W W17 1 0.333223 0.500170 0.500000 1 W W18 1 0.416537 0.625079 0.500000 1 W W19 1 0.500000 0.750091 0.500000 1 W W20 1 0.583259 0.874939 0.500000 1 W W21 1 0.166853 0.000110 0.500000 1 W W22 1 0.250055 0.124926 0.500000 1 W W23 1 0.333312 0.250015 0.500000 1 W W24 1 0.416695 0.375037 0.500000 1 W W25 1 0.500000 0.500112 0.500000 1 W W26 1 0.583463 0.625079 0.500000 1 W W27 1 0.666424 0.750061 0.500000 1 W W28 1 0.749756 0.875082 0.500000 1 W W29 1 0.333356 -0.000002 0.500000 1 W W30 1 0.416597 0.124918 0.500000 1 W W31 1 0.500000 0.250069 0.500000 1 W W32 1 0.583305 0.375037 0.500000 1 W W33 1 0.666777 0.500170 0.500000 1 W W34 1 0.750117 0.625084 0.500000 1 W W35 1 0.832809 0.750452 0.500000 1 W W36 1 0.915954 0.875145 0.500000 1 W W37 1 0.500000 -0.000076 0.500000 1 W W38 1 0.583403 0.124918 0.500000 1 W W39 1 0.666688 0.250015 0.500000 1 W W40 1 0.750111 0.374999 0.500000 1 W W41 1 0.833301 0.499829 0.500000 1 W W42 1 0.916863 0.624409 0.500000 1 W W43 1 0.666644 -0.000002 0.500000 1 W W44 1 0.749945 0.124926 0.500000 1 W W45 1 0.833356 0.250041 0.500000 1 W W46 1 0.916638 0.374973 0.500000 1 W W47 1 0.833147 0.000110 0.500000 1 W W48 1 0.916724 0.124850 0.500000 1 S S49 1 0.085232 0.792604 0.388009 1 S S50 1 0.167060 0.916968 0.389541 1 S S51 1 0.083466 0.541241 0.389524 1 S S52 1 0.166424 0.666799 0.389942 1 S S53 1 0.250531 0.791773 0.389520 1 S S54 1 0.333463 0.916676 0.389608 1 S S55 1 0.083302 0.291657 0.389714 1 S S56 1 0.166671 0.416584 0.389613 1 S S57 1 0.249908 0.541777 0.389656 1 S S58 1 0.333219 0.666691 0.389642 1 S S59 1 0.416790 0.791672 0.389569 1 S S60 1 0.500000 0.916631 0.389671 1 S S61 1 0.083291 0.041545 0.389663 1 S S62 1 0.166633 0.166623 0.389779 1 S S63 1 0.249984 0.291675 0.389728 1 S S64 1 0.333288 0.416745 0.389788 1 S S65 1 0.416631 0.541743 0.389723 1 S S66 1 0.500000 0.666689 0.389727 1 S S67 1 0.583210 0.791672 0.389569 1 S S68 1 0.666537 0.916676 0.389608 1 S S69 1 0.250098 0.041704 0.389614 1 S S70 1 0.333317 0.166661 0.389742 1 S S71 1 0.416651 0.291688 0.389757 1 S S72 1 0.500000 0.416754 0.389756 1 S S73 1 0.583369 0.541743 0.389723 1 S S74 1 0.666781 0.666691 0.389642 1 S S75 1 0.749469 0.791773 0.389520 1 S S76 1 0.832940 0.916968 0.389541 1 S S77 1 0.416685 0.041599 0.389712 1 S S78 1 0.500000 0.166638 0.389821 1 S S79 1 0.583349 0.291688 0.389757 1 S S80 1 0.666712 0.416745 0.389788 1 S S81 1 0.750092 0.541777 0.389656 1 S S82 1 0.833576 0.666799 0.389942 1 S S83 1 0.914768 0.792604 0.388009 1 S S84 1 -0.000000 0.916407 0.389963 1 S S85 1 0.583315 0.041599 0.389712 1 S S86 1 0.666683 0.166661 0.389742 1 S S87 1 0.750016 0.291675 0.389728 1 S S88 1 0.833329 0.416584 0.389613 1 S S89 1 0.916534 0.541241 0.389524 1 S S90 1 -0.000000 0.664802 0.388023 1 S S91 1 0.749902 0.041704 0.389614 1 S S92 1 0.833367 0.166623 0.389779 1 S S93 1 0.916698 0.291657 0.389714 1 S S94 1 -0.000000 0.416580 0.389625 1 S S95 1 0.916709 0.041545 0.389663 1 S S96 1 -0.000000 0.166618 0.389732 1 S S97 1 0.085232 0.792604 0.611991 1 S S98 1 0.167060 0.916968 0.610459 1 S S99 1 0.083466 0.541241 0.610477 1 S S100 1 0.166424 0.666799 0.610058 1 S S101 1 0.250531 0.791773 0.610480 1 S S102 1 0.333463 0.916676 0.610392 1 S S103 1 0.083302 0.291657 0.610286 1 S S104 1 0.166671 0.416584 0.610387 1 S S105 1 0.249908 0.541777 0.610344 1 S S106 1 0.333219 0.666691 0.610358 1 S S107 1 0.416790 0.791672 0.610431 1 S S108 1 0.500000 0.916631 0.610329 1 S S109 1 0.083291 0.041545 0.610337 1 S S110 1 0.166633 0.166623 0.610221 1 S S111 1 0.249984 0.291675 0.610272 1 S S112 1 0.333288 0.416745 0.610212 1 S S113 1 0.416631 0.541743 0.610277 1 S S114 1 0.500000 0.666689 0.610273 1 S S115 1 0.583210 0.791672 0.610431 1 S S116 1 0.666537 0.916676 0.610392 1 S S117 1 0.250098 0.041704 0.610386 1 S S118 1 0.333317 0.166661 0.610258 1 S S119 1 0.416651 0.291688 0.610243 1 S S120 1 0.500000 0.416754 0.610244 1 S S121 1 0.583369 0.541743 0.610277 1 S S122 1 0.666781 0.666691 0.610358 1 S S123 1 0.749469 0.791773 0.610480 1 S S124 1 0.832940 0.916968 0.610459 1 S S125 1 0.416685 0.041599 0.610288 1 S S126 1 0.500000 0.166638 0.610179 1 S S127 1 0.583349 0.291688 0.610243 1 S S128 1 0.666712 0.416745 0.610212 1 S S129 1 0.750092 0.541777 0.610344 1 S S130 1 0.833576 0.666799 0.610058 1 S S131 1 0.914768 0.792604 0.611991 1 S S132 1 0.000000 0.916407 0.610037 1 S S133 1 0.583315 0.041599 0.610288 1 S S134 1 0.666683 0.166661 0.610258 1 S S135 1 0.750016 0.291675 0.610272 1 S S136 1 0.833329 0.416584 0.610387 1 S S137 1 0.916534 0.541241 0.610477 1 S S138 1 -0.000000 0.664802 0.611977 1 S S139 1 0.749902 0.041704 0.610386 1 S S140 1 0.833367 0.166623 0.610221 1 S S141 1 0.916698 0.291657 0.610286 1 S S142 1 -0.000000 0.416580 0.610375 1 S S143 1 0.916709 0.041545 0.610337 1 S S144 1 0.000000 0.166618 0.610268 1