# 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 0.750041 0.500000 1 W W2 1 0.084457 0.875757 0.500000 1 W W3 1 -0.000000 0.499134 0.500000 1 W W4 1 0.083486 0.623741 0.500000 1 W W5 1 0.167965 0.750483 0.500000 1 W W6 1 0.250816 0.875457 0.500000 1 W W7 1 -0.000000 0.249894 0.500000 1 W W8 1 0.083429 0.374545 0.500000 1 W W9 1 0.167028 0.499282 0.500000 1 W W10 1 0.250074 0.624936 0.500000 1 W W11 1 0.334073 0.750092 0.500000 1 W W12 1 0.416984 0.875235 0.500000 1 W W13 1 0.000000 0.000119 0.500000 1 W W14 1 0.083413 0.125147 0.500000 1 W W15 1 0.166761 0.249919 0.500000 1 W W16 1 0.250183 0.374710 0.500000 1 W W17 1 0.333466 0.499826 0.500000 1 W W18 1 0.416801 0.624915 0.500000 1 W W19 1 0.500000 0.750054 0.500000 1 W W20 1 0.583016 0.875235 0.500000 1 W W21 1 0.167202 0.000625 0.500000 1 W W22 1 0.250221 0.125261 0.500000 1 W W23 1 0.333454 0.250003 0.500000 1 W W24 1 0.416729 0.374928 0.500000 1 W W25 1 0.500000 0.499900 0.500000 1 W W26 1 0.583199 0.624915 0.500000 1 W W27 1 0.665927 0.750092 0.500000 1 W W28 1 0.749184 0.875457 0.500000 1 W W29 1 0.333707 0.000340 0.500000 1 W W30 1 0.416761 0.125163 0.500000 1 W W31 1 0.500000 0.250032 0.500000 1 W W32 1 0.583271 0.374928 0.500000 1 W W33 1 0.666534 0.499826 0.500000 1 W W34 1 0.749926 0.624936 0.500000 1 W W35 1 0.832035 0.750483 0.500000 1 W W36 1 0.915543 0.875757 0.500000 1 W W37 1 0.500000 0.000222 0.500000 1 W W38 1 0.583239 0.125163 0.500000 1 W W39 1 0.666546 0.250003 0.500000 1 W W40 1 0.749817 0.374710 0.500000 1 W W41 1 0.832972 0.499282 0.500000 1 W W42 1 0.916514 0.623741 0.500000 1 W W43 1 0.666293 0.000340 0.500000 1 W W44 1 0.749779 0.125261 0.500000 1 W W45 1 0.833239 0.249919 0.500000 1 W W46 1 0.916571 0.374545 0.500000 1 W W47 1 0.832798 0.000625 0.500000 1 W W48 1 0.916587 0.125147 0.500000 1 S S49 1 0.085765 0.792897 0.388649 1 S S50 1 0.167618 0.917460 0.389369 1 S S51 1 0.083627 0.540516 0.389372 1 S S52 1 0.166716 0.666625 0.389826 1 S S53 1 0.251200 0.792023 0.389359 1 S S54 1 0.333934 0.917066 0.389136 1 S S55 1 0.083384 0.291402 0.389138 1 S S56 1 0.166865 0.416097 0.389157 1 S S57 1 0.250155 0.541454 0.389333 1 S S58 1 0.333547 0.666620 0.389338 1 S S59 1 0.417071 0.791858 0.389128 1 S S60 1 0.500000 0.916944 0.389088 1 S S61 1 0.083448 0.041874 0.389323 1 S S62 1 0.166755 0.166725 0.389168 1 S S63 1 0.250110 0.291502 0.389141 1 S S64 1 0.333435 0.416525 0.389186 1 S S65 1 0.416730 0.541568 0.389228 1 S S66 1 0.500000 0.666626 0.389201 1 S S67 1 0.582929 0.791858 0.389128 1 S S68 1 0.666066 0.917066 0.389136 1 S S69 1 0.250459 0.042102 0.389141 1 S S70 1 0.333496 0.166802 0.389124 1 S S71 1 0.416719 0.291659 0.389160 1 S S72 1 0.500000 0.416592 0.389186 1 S S73 1 0.583270 0.541568 0.389228 1 S S74 1 0.666453 0.666620 0.389338 1 S S75 1 0.748800 0.792023 0.389359 1 S S76 1 0.832382 0.917460 0.389369 1 S S77 1 0.416850 0.041917 0.389102 1 S S78 1 0.500000 0.166775 0.389139 1 S S79 1 0.583281 0.291659 0.389160 1 S S80 1 0.666565 0.416525 0.389186 1 S S81 1 0.749845 0.541454 0.389333 1 S S82 1 0.833284 0.666625 0.389826 1 S S83 1 0.914235 0.792897 0.388649 1 S S84 1 -0.000000 0.916756 0.389814 1 S S85 1 0.583150 0.041917 0.389102 1 S S86 1 0.666504 0.166802 0.389124 1 S S87 1 0.749890 0.291502 0.389141 1 S S88 1 0.833135 0.416097 0.389156 1 S S89 1 0.916373 0.540516 0.389372 1 S S90 1 -0.000000 0.664232 0.388683 1 S S91 1 0.749541 0.042102 0.389142 1 S S92 1 0.833245 0.166725 0.389168 1 S S93 1 0.916616 0.291402 0.389138 1 S S94 1 0.000000 0.415964 0.389161 1 S S95 1 0.916552 0.041874 0.389323 1 S S96 1 -0.000000 0.166681 0.389196 1 S S97 1 0.085765 0.792897 0.611351 1 S S98 1 0.167618 0.917460 0.610631 1 S S99 1 0.083627 0.540516 0.610628 1 S S100 1 0.166716 0.666625 0.610174 1 S S101 1 0.251200 0.792023 0.610641 1 S S102 1 0.333934 0.917066 0.610864 1 S S103 1 0.083384 0.291402 0.610862 1 S S104 1 0.166865 0.416097 0.610844 1 S S105 1 0.250155 0.541454 0.610667 1 S S106 1 0.333547 0.666620 0.610662 1 S S107 1 0.417071 0.791858 0.610872 1 S S108 1 0.500000 0.916944 0.610912 1 S S109 1 0.083448 0.041874 0.610677 1 S S110 1 0.166755 0.166725 0.610832 1 S S111 1 0.250110 0.291502 0.610859 1 S S112 1 0.333435 0.416525 0.610814 1 S S113 1 0.416730 0.541568 0.610772 1 S S114 1 0.500000 0.666626 0.610799 1 S S115 1 0.582929 0.791858 0.610872 1 S S116 1 0.666066 0.917066 0.610864 1 S S117 1 0.250459 0.042102 0.610858 1 S S118 1 0.333496 0.166802 0.610876 1 S S119 1 0.416719 0.291659 0.610840 1 S S120 1 0.500000 0.416592 0.610814 1 S S121 1 0.583270 0.541568 0.610772 1 S S122 1 0.666453 0.666620 0.610662 1 S S123 1 0.748800 0.792023 0.610641 1 S S124 1 0.832382 0.917460 0.610631 1 S S125 1 0.416850 0.041917 0.610898 1 S S126 1 0.500000 0.166775 0.610861 1 S S127 1 0.583281 0.291659 0.610840 1 S S128 1 0.666565 0.416525 0.610814 1 S S129 1 0.749845 0.541454 0.610667 1 S S130 1 0.833283 0.666625 0.610175 1 S S131 1 0.914235 0.792897 0.611351 1 S S132 1 0.000000 0.916756 0.610186 1 S S133 1 0.583150 0.041917 0.610898 1 S S134 1 0.666504 0.166802 0.610876 1 S S135 1 0.749890 0.291502 0.610859 1 S S136 1 0.833135 0.416097 0.610843 1 S S137 1 0.916373 0.540516 0.610628 1 S S138 1 0.000000 0.664232 0.611317 1 S S139 1 0.749541 0.042102 0.610858 1 S S140 1 0.833245 0.166725 0.610832 1 S S141 1 0.916616 0.291402 0.610862 1 S S142 1 -0.000000 0.415964 0.610839 1 S S143 1 0.916552 0.041874 0.610677 1 S S144 1 0.000000 0.166681 0.610804 1