# generated using pymatgen data_Nb25S48 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.58618525 _cell_length_b 12.58618525 _cell_length_c 11.67508923 _cell_angle_alpha 71.94209477 _cell_angle_beta 71.94209477 _cell_angle_gamma 107.81804492 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb25S48 _chemical_formula_sum 'Nb25 S48' _cell_volume 1497.26424778 _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 Nb0 1 0.99737000 0.66514500 0.00389600 1.0 Nb Nb1 1 0.49969200 0.16547000 0.50211000 1.0 Nb Nb2 1 0.08105800 0.58457900 0.74773800 1.0 Nb Nb3 1 0.66514500 0.99737000 0.00389600 1.0 Nb Nb4 1 0.58032700 0.08229900 0.25019300 1.0 Nb Nb5 1 0.08229900 0.58032700 0.25019300 1.0 Nb Nb6 1 0.25842200 0.42420500 0.24294000 1.0 Nb Nb7 1 0.16547000 0.49969200 0.50211000 1.0 Nb Nb8 1 0.66766700 0.99703400 0.50484400 1.0 Nb Nb9 1 0.83186400 0.83186400 0.50521100 1.0 Nb Nb10 1 0.58457900 0.08105800 0.74773800 1.0 Nb Nb11 1 0.74905400 0.91256400 0.74821800 1.0 Nb Nb12 1 0.24859100 0.41500600 0.74623500 1.0 Nb Nb13 1 0.41500600 0.24859100 0.74623500 1.0 Nb Nb14 1 0.16785600 0.49848600 0.00070400 1.0 Nb Nb15 1 0.33257000 0.33257000 0.00129500 1.0 Nb Nb16 1 0.82964400 0.82964400 0.00144700 1.0 Nb Nb17 1 0.74627900 0.91452900 0.24976600 1.0 Nb Nb18 1 0.91452900 0.74627900 0.24976600 1.0 Nb Nb19 1 0.56100200 0.56100200 0.18082100 1.0 Nb Nb20 1 0.42420500 0.25842200 0.24294000 1.0 Nb Nb21 1 0.34013800 0.34013800 0.49491000 1.0 Nb Nb22 1 0.91256400 0.74905400 0.74821800 1.0 Nb Nb23 1 0.49848600 0.16785600 0.00070400 1.0 Nb Nb24 1 0.99703400 0.66766700 0.50484400 1.0 S S25 1 0.12241400 0.79174100 0.58720100 1.0 S S26 1 0.87325200 0.54231100 0.75117200 1.0 S S27 1 0.70368700 0.20360000 0.83703800 1.0 S S28 1 0.62664600 0.29007000 0.08162900 1.0 S S29 1 0.45890900 0.96041700 0.99948600 1.0 S S30 1 0.37482000 0.04677600 0.25066500 1.0 S S31 1 0.29007000 0.62664600 0.08162900 1.0 S S32 1 0.12198300 0.78951000 0.08604000 1.0 S S33 1 0.20264000 0.70644900 0.33699300 1.0 S S34 1 0.04677600 0.37482000 0.25066500 1.0 S S35 1 0.87649400 0.53956400 0.25239400 1.0 S S36 1 0.96067100 0.46112400 0.50034300 1.0 S S37 1 0.87141000 0.03774200 0.33289200 1.0 S S38 1 0.70644900 0.20264000 0.33699300 1.0 S S39 1 0.62340300 0.28718400 0.58782500 1.0 S S40 1 0.79174100 0.12241400 0.58720100 1.0 S S41 1 0.62574500 0.79251400 0.49789800 1.0 S S42 1 0.46112400 0.96067100 0.50034300 1.0 S S43 1 0.54231100 0.87325200 0.75117200 1.0 S S44 1 0.37366300 0.03864500 0.75105000 1.0 S S45 1 0.28718400 0.62340300 0.58782500 1.0 S S46 1 0.20360000 0.70368700 0.83703800 1.0 S S47 1 0.37050400 0.53826700 0.83146500 1.0 S S48 1 0.03864500 0.37366300 0.75105000 1.0 S S49 1 0.21053100 0.21053100 0.74359900 1.0 S S50 1 0.96041700 0.45890900 0.99948600 1.0 S S51 1 0.12587000 0.29268400 0.99778000 1.0 S S52 1 0.86704600 0.03369200 0.83872400 1.0 S S53 1 0.95281900 0.95281900 0.08559400 1.0 S S54 1 0.78951000 0.12198300 0.08604000 1.0 S S55 1 0.62078900 0.78522400 0.00432300 1.0 S S56 1 0.53956400 0.87649400 0.25239400 1.0 S S57 1 0.70204800 0.70204800 0.25309700 1.0 S S58 1 0.37452200 0.55269700 0.33440900 1.0 S S59 1 0.55269700 0.37452200 0.33440900 1.0 S S60 1 0.45849800 0.45849800 0.58500600 1.0 S S61 1 0.21478800 0.21478800 0.24785100 1.0 S S62 1 0.13417700 0.30006300 0.49187200 1.0 S S63 1 0.30006300 0.13417700 0.49187200 1.0 S S64 1 0.95747700 0.95747700 0.58376200 1.0 S S65 1 0.03369200 0.86704600 0.83872400 1.0 S S66 1 0.70635400 0.70635400 0.74876700 1.0 S S67 1 0.78522400 0.62078900 0.00432300 1.0 S S68 1 0.53826700 0.37050400 0.83146500 1.0 S S69 1 0.46551300 0.46551300 0.06484000 1.0 S S70 1 0.29268400 0.12587000 0.99778000 1.0 S S71 1 0.03774200 0.87141000 0.33289200 1.0 S S72 1 0.79251400 0.62574500 0.49789800 1.0