# generated using pymatgen data_Nb14S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39905683 _cell_length_b 18.64424349 _cell_length_c 19.90428715 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb14S5 _chemical_formula_sum 'Nb56 S20' _cell_volume 1261.39126806 _cell_formula_units_Z 4 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 0.25000000 0.96688896 0.45556580 1.0 Nb Nb1 1 0.25000000 0.00783000 0.77473947 1.0 Nb Nb2 1 0.25000000 0.44872010 0.38481763 1.0 Nb Nb3 1 0.75000000 0.89766841 0.36407186 1.0 Nb Nb4 1 0.75000000 0.36192631 0.98031587 1.0 Nb Nb5 1 0.75000000 0.54965281 0.44793581 1.0 Nb Nb6 1 0.25000000 0.10233159 0.63592814 1.0 Nb Nb7 1 0.75000000 0.32892236 0.34867031 1.0 Nb Nb8 1 0.25000000 0.75559854 0.79623552 1.0 Nb Nb9 1 0.25000000 0.93003859 0.62088741 1.0 Nb Nb10 1 0.25000000 0.20080547 0.32174756 1.0 Nb Nb11 1 0.25000000 0.45034719 0.55206419 1.0 Nb Nb12 1 0.25000000 0.35911535 0.24247581 1.0 Nb Nb13 1 0.75000000 0.06996141 0.37911259 1.0 Nb Nb14 1 0.75000000 0.55127990 0.61518237 1.0 Nb Nb15 1 0.75000000 0.14088465 0.74247581 1.0 Nb Nb16 1 0.75000000 0.21817121 0.58086488 1.0 Nb Nb17 1 0.75000000 0.05127990 0.88481763 1.0 Nb Nb18 1 0.75000000 0.04965281 0.05206419 1.0 Nb Nb19 1 0.75000000 0.53311104 0.95556580 1.0 Nb Nb20 1 0.75000000 0.86192631 0.51968413 1.0 Nb Nb21 1 0.75000000 0.79919453 0.67825244 1.0 Nb Nb22 1 0.75000000 0.38146697 0.66642457 1.0 Nb Nb23 1 0.75000000 0.99217000 0.22526053 1.0 Nb Nb24 1 0.75000000 0.20219708 0.96559664 1.0 Nb Nb25 1 0.25000000 0.63807369 0.01968413 1.0 Nb Nb26 1 0.25000000 0.17107664 0.84867031 1.0 Nb Nb27 1 0.25000000 0.61853303 0.33357543 1.0 Nb Nb28 1 0.25000000 0.94872010 0.11518237 1.0 Nb Nb29 1 0.25000000 0.13807369 0.48031587 1.0 Nb Nb30 1 0.75000000 0.29919453 0.82174756 1.0 Nb Nb31 1 0.75000000 0.03311104 0.54443420 1.0 Nb Nb32 1 0.25000000 0.95034719 0.94793581 1.0 Nb Nb33 1 0.75000000 0.24440146 0.20376448 1.0 Nb Nb34 1 0.75000000 0.49217000 0.27473947 1.0 Nb Nb35 1 0.25000000 0.70080547 0.17825244 1.0 Nb Nb36 1 0.25000000 0.28182879 0.08086488 1.0 Nb Nb37 1 0.25000000 0.29780292 0.46559664 1.0 Nb Nb38 1 0.75000000 0.70219708 0.53440336 1.0 Nb Nb39 1 0.25000000 0.43003859 0.87911259 1.0 Nb Nb40 1 0.25000000 0.46688896 0.04443420 1.0 Nb Nb41 1 0.25000000 0.67107764 0.65132969 1.0 Nb Nb42 1 0.25000000 0.50783000 0.72526053 1.0 Nb Nb43 1 0.75000000 0.71817121 0.91913512 1.0 Nb Nb44 1 0.75000000 0.39766841 0.13592814 1.0 Nb Nb45 1 0.75000000 0.56996141 0.12088741 1.0 Nb Nb46 1 0.25000000 0.60233159 0.86407186 1.0 Nb Nb47 1 0.75000000 0.88146697 0.83357543 1.0 Nb Nb48 1 0.25000000 0.85911535 0.25752419 1.0 Nb Nb49 1 0.25000000 0.78182879 0.41913512 1.0 Nb Nb50 1 0.25000000 0.79780292 0.03440336 1.0 Nb Nb51 1 0.25000000 0.11853303 0.16642457 1.0 Nb Nb52 1 0.75000000 0.82892236 0.15132969 1.0 Nb Nb53 1 0.25000000 0.25559854 0.70376448 1.0 Nb Nb54 1 0.75000000 0.64088465 0.75752419 1.0 Nb Nb55 1 0.75000000 0.74440146 0.29623552 1.0 S S56 1 0.25000000 0.59757560 0.53352696 1.0 S S57 1 0.75000000 0.40242440 0.46647304 1.0 S S58 1 0.25000000 0.87917679 0.73872934 1.0 S S59 1 0.25000000 0.37917679 0.76127066 1.0 S S60 1 0.25000000 0.79009339 0.58017858 1.0 S S61 1 0.25000000 0.09757560 0.96647304 1.0 S S62 1 0.75000000 0.62082321 0.23872934 1.0 S S63 1 0.75000000 0.90242440 0.03352696 1.0 S S64 1 0.75000000 0.67788211 0.41104548 1.0 S S65 1 0.75000000 0.17788211 0.08895452 1.0 S S66 1 0.75000000 0.01435756 0.67844078 1.0 S S67 1 0.25000000 0.98564244 0.32155922 1.0 S S68 1 0.25000000 0.29009339 0.91982142 1.0 S S69 1 0.25000000 0.48564244 0.17844078 1.0 S S70 1 0.75000000 0.70990661 0.08017858 1.0 S S71 1 0.75000000 0.20990661 0.41982142 1.0 S S72 1 0.25000000 0.82211789 0.91104548 1.0 S S73 1 0.25000000 0.32211789 0.58895452 1.0 S S74 1 0.75000000 0.12082321 0.26127066 1.0 S S75 1 0.75000000 0.51435756 0.82155922 1.0