# generated using pymatgen data_Nb5As3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54066100 _cell_length_b 11.88626500 _cell_length_c 26.33092900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb5As3 _chemical_formula_sum 'Nb40 As24' _cell_volume 1108.14333266 _cell_formula_units_Z 8 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 0.41663200 0.53309500 1.0 Nb Nb1 1 0.25000000 0.93274000 0.39736900 1.0 Nb Nb2 1 0.25000000 0.28902000 0.87652700 1.0 Nb Nb3 1 0.75000000 0.78902000 0.62347300 1.0 Nb Nb4 1 0.75000000 0.05575000 0.84906000 1.0 Nb Nb5 1 0.25000000 0.55575000 0.65094000 1.0 Nb Nb6 1 0.75000000 0.38106900 0.22409100 1.0 Nb Nb7 1 0.75000000 0.14763700 0.13672500 1.0 Nb Nb8 1 0.75000000 0.30331000 0.45382400 1.0 Nb Nb9 1 0.75000000 0.44425000 0.34906000 1.0 Nb Nb10 1 0.25000000 0.94425000 0.15094000 1.0 Nb Nb11 1 0.75000000 0.89441100 0.49834500 1.0 Nb Nb12 1 0.75000000 0.03953800 0.32312400 1.0 Nb Nb13 1 0.25000000 0.34493700 0.73878600 1.0 Nb Nb14 1 0.75000000 0.19669000 0.95382400 1.0 Nb Nb15 1 0.75000000 0.43274000 0.10263100 1.0 Nb Nb16 1 0.25000000 0.88106900 0.27590900 1.0 Nb Nb17 1 0.25000000 0.15506300 0.23878600 1.0 Nb Nb18 1 0.75000000 0.91663200 0.96690500 1.0 Nb Nb19 1 0.25000000 0.80331000 0.04617600 1.0 Nb Nb20 1 0.25000000 0.85236300 0.86327500 1.0 Nb Nb21 1 0.25000000 0.96046200 0.67687600 1.0 Nb Nb22 1 0.75000000 0.35236300 0.63672500 1.0 Nb Nb23 1 0.25000000 0.08336800 0.03309500 1.0 Nb Nb24 1 0.75000000 0.71098000 0.12347300 1.0 Nb Nb25 1 0.75000000 0.11893100 0.72409100 1.0 Nb Nb26 1 0.75000000 0.46046200 0.82312400 1.0 Nb Nb27 1 0.75000000 0.84493700 0.76121400 1.0 Nb Nb28 1 0.75000000 0.65506300 0.26121400 1.0 Nb Nb29 1 0.25000000 0.61893100 0.77590900 1.0 Nb Nb30 1 0.75000000 0.60558900 0.99834500 1.0 Nb Nb31 1 0.75000000 0.58336800 0.46690500 1.0 Nb Nb32 1 0.75000000 0.06726000 0.60263100 1.0 Nb Nb33 1 0.25000000 0.53953800 0.17687600 1.0 Nb Nb34 1 0.25000000 0.39441100 0.00165500 1.0 Nb Nb35 1 0.25000000 0.56726000 0.89736900 1.0 Nb Nb36 1 0.25000000 0.64763700 0.36327500 1.0 Nb Nb37 1 0.25000000 0.10558900 0.50165500 1.0 Nb Nb38 1 0.25000000 0.69669000 0.54617600 1.0 Nb Nb39 1 0.25000000 0.21098000 0.37652700 1.0 As As40 1 0.25000000 0.05185100 0.92361600 1.0 As As41 1 0.75000000 0.80768500 0.34327500 1.0 As As42 1 0.75000000 0.69231500 0.84327500 1.0 As As43 1 0.75000000 0.24696000 0.80238800 1.0 As As44 1 0.75000000 0.50345800 0.72017700 1.0 As As45 1 0.75000000 0.08039900 0.42750800 1.0 As As46 1 0.25000000 0.00345800 0.77982300 1.0 As As47 1 0.25000000 0.74696000 0.69761200 1.0 As As48 1 0.25000000 0.91960100 0.57249200 1.0 As As49 1 0.75000000 0.94814900 0.07638400 1.0 As As50 1 0.75000000 0.41960100 0.92750800 1.0 As As51 1 0.75000000 0.24908700 0.54914400 1.0 As As52 1 0.75000000 0.25091300 0.04914400 1.0 As As53 1 0.75000000 0.99654200 0.22017700 1.0 As As54 1 0.25000000 0.74908700 0.95085600 1.0 As As55 1 0.75000000 0.55185100 0.57638400 1.0 As As56 1 0.25000000 0.75304000 0.19761200 1.0 As As57 1 0.25000000 0.58039900 0.07249200 1.0 As As58 1 0.25000000 0.44814900 0.42361600 1.0 As As59 1 0.25000000 0.75091300 0.45085600 1.0 As As60 1 0.25000000 0.19231500 0.65672500 1.0 As As61 1 0.25000000 0.30768500 0.15672500 1.0 As As62 1 0.75000000 0.25304000 0.30238800 1.0 As As63 1 0.25000000 0.49654200 0.27982300 1.0