# generated using pymatgen data_Nb40N21O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08273400 _cell_length_b 7.06377933 _cell_length_c 25.08547915 _cell_angle_alpha 88.72594157 _cell_angle_beta 88.34804428 _cell_angle_gamma 67.33520083 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb40N21O16 _chemical_formula_sum 'Nb40 N21 O16' _cell_volume 994.12738586 _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 0.31834000 0.02061500 0.83103900 1.0 Nb Nb1 1 0.30447300 0.05418800 0.57753700 1.0 Nb Nb2 1 0.33231400 0.02513000 0.32927100 1.0 Nb Nb3 1 0.31801900 0.00192200 0.07769000 1.0 Nb Nb4 1 0.17804100 0.80466000 0.93607500 1.0 Nb Nb5 1 0.19264300 0.81192800 0.68439500 1.0 Nb Nb6 1 0.64067300 0.05028900 0.93721000 1.0 Nb Nb7 1 0.62116500 0.06701200 0.68622000 1.0 Nb Nb8 1 0.64328000 0.02015700 0.42270400 1.0 Nb Nb9 1 0.63541400 0.02592600 0.17907400 1.0 Nb Nb10 1 0.66941400 0.61068400 0.00161000 1.0 Nb Nb11 1 0.68675100 0.61832900 0.75122000 1.0 Nb Nb12 1 0.70136100 0.58670600 0.25064600 1.0 Nb Nb13 1 0.71270500 0.57731700 0.49889000 1.0 Nb Nb14 1 0.69650800 0.58988100 0.87497300 1.0 Nb Nb15 1 0.71046600 0.57685200 0.37284500 1.0 Nb Nb16 1 0.71091400 0.58973600 0.62296000 1.0 Nb Nb17 1 0.69757900 0.57457500 0.12493300 1.0 Nb Nb18 1 0.00179000 0.80226300 0.81259300 1.0 Nb Nb19 1 0.03778100 0.77943200 0.56354900 1.0 Nb Nb20 1 0.02246700 0.78765200 0.31416700 1.0 Nb Nb21 1 0.99895300 0.79081000 0.06087600 1.0 Nb Nb22 1 0.82749600 0.21646700 0.81133200 1.0 Nb Nb23 1 0.79471200 0.20509400 0.56531400 1.0 Nb Nb24 1 0.81623100 0.19877200 0.31169500 1.0 Nb Nb25 1 0.21568500 0.79979900 0.43691800 1.0 Nb Nb26 1 0.18498100 0.79395700 0.18563000 1.0 Nb Nb27 1 0.99614400 0.22040400 0.93737000 1.0 Nb Nb28 1 0.99061400 0.22178500 0.68802600 1.0 Nb Nb29 1 0.98618200 0.20676100 0.43756000 1.0 Nb Nb30 1 0.98955100 0.20494700 0.18716100 1.0 Nb Nb31 1 0.31203600 0.42378400 0.87646400 1.0 Nb Nb32 1 0.29526700 0.42990200 0.62743800 1.0 Nb Nb33 1 0.29962200 0.42128200 0.37652700 1.0 Nb Nb34 1 0.30198100 0.41403000 0.12541500 1.0 Nb Nb35 1 0.29819900 0.41496700 0.00093200 1.0 Nb Nb36 1 0.30041300 0.41330900 0.75009000 1.0 Nb Nb37 1 0.30186100 0.39798700 0.49561900 1.0 Nb Nb38 1 0.29974300 0.40219600 0.24772000 1.0 Nb Nb39 1 0.81830600 0.20372700 0.06050800 1.0 N N40 1 0.35301600 0.73521200 0.60815100 1.0 N N41 1 0.34290800 0.72153100 0.35877200 1.0 N N42 1 0.32752400 0.70984800 0.11081500 1.0 N N43 1 0.66286700 0.30930100 0.98755700 1.0 N N44 1 0.66956300 0.29581800 0.88839000 1.0 N N45 1 0.65316100 0.31638400 0.64088400 1.0 N N46 1 0.66524600 0.31891500 0.73935200 1.0 N N47 1 0.66380400 0.29105600 0.38820100 1.0 N N48 1 0.66002600 0.26110100 0.48756900 1.0 N N49 1 0.66268100 0.28356600 0.13752100 1.0 N N50 1 0.66086500 0.28328400 0.23720600 1.0 N N51 1 0.32874800 0.72258000 0.85952600 1.0 N N52 1 0.31706000 0.73762300 0.01200200 1.0 N N53 1 0.13843500 0.21586700 0.76324900 1.0 N N54 1 0.05214300 0.27953900 0.51377900 1.0 N N55 1 0.08047600 0.25783500 0.26304300 1.0 N N56 1 0.12876500 0.21837100 0.01252600 1.0 N N57 1 0.05673600 0.31488500 0.86068000 1.0 N N58 1 0.03995600 0.31410100 0.60974900 1.0 N N59 1 0.05559800 0.29642500 0.36052700 1.0 N N60 1 0.05428700 0.29408500 0.10981700 1.0 O O61 1 0.35185900 0.66060500 0.51051700 1.0 O O62 1 0.33932000 0.68756600 0.25915400 1.0 O O63 1 0.67603000 0.96460800 0.59478600 1.0 O O64 1 0.61554600 0.94744000 0.76719400 1.0 O O65 1 0.55397500 0.93045800 0.25301400 1.0 O O66 1 0.61637600 0.95002200 0.01646600 1.0 O O67 1 0.87298500 0.78674200 0.89124700 1.0 O O68 1 0.98199700 0.69383200 0.64086400 1.0 O O69 1 0.94197500 0.72457700 0.39258700 1.0 O O70 1 0.90224100 0.74917100 0.14202800 1.0 O O71 1 0.97761100 0.66408600 0.98693000 1.0 O O72 1 0.98954700 0.67380500 0.73878500 1.0 O O73 1 0.96909600 0.69991700 0.48998300 1.0 O O74 1 0.97993300 0.67491300 0.24016900 1.0 O O75 1 0.32742400 0.73600800 0.75980000 1.0 O O76 1 0.49813800 0.92369200 0.48968400 1.0