# generated using pymatgen data_Nb10Se40I3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.78710300 _cell_length_b 9.78710300 _cell_length_c 32.35331600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb10Se40I3 _chemical_formula_sum 'Nb20 Se80 I6' _cell_volume 3099.03954001 _cell_formula_units_Z 2 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 0.50000000 0.00000000 0.95103900 1.0 Nb Nb1 1 0.00000000 0.50000000 0.25000000 1.0 Nb Nb2 1 0.50000000 0.00000000 0.84911200 1.0 Nb Nb3 1 0.50000000 0.00000000 0.04896100 1.0 Nb Nb4 1 0.00000000 0.50000000 0.95103900 1.0 Nb Nb5 1 0.00000000 0.50000000 0.54896100 1.0 Nb Nb6 1 0.00000000 0.50000000 0.45103900 1.0 Nb Nb7 1 0.00000000 0.50000000 0.75000000 1.0 Nb Nb8 1 0.50000000 0.00000000 0.54896100 1.0 Nb Nb9 1 0.50000000 0.00000000 0.15088800 1.0 Nb Nb10 1 0.50000000 0.00000000 0.25000000 1.0 Nb Nb11 1 0.50000000 0.00000000 0.45103900 1.0 Nb Nb12 1 0.00000000 0.50000000 0.84911200 1.0 Nb Nb13 1 0.50000000 0.00000000 0.75000000 1.0 Nb Nb14 1 0.00000000 0.50000000 0.15088800 1.0 Nb Nb15 1 0.50000000 0.00000000 0.65088800 1.0 Nb Nb16 1 0.00000000 0.50000000 0.65088800 1.0 Nb Nb17 1 0.50000000 0.00000000 0.34911200 1.0 Nb Nb18 1 0.00000000 0.50000000 0.34911200 1.0 Nb Nb19 1 0.00000000 0.50000000 0.04896100 1.0 Se Se20 1 0.96377000 0.71504300 0.30255000 1.0 Se Se21 1 0.79000100 0.44945200 0.10317700 1.0 Se Se22 1 0.18706800 0.38061800 0.79624600 1.0 Se Se23 1 0.61938200 0.81293200 0.70375400 1.0 Se Se24 1 0.10409500 0.30490100 0.50000000 1.0 Se Se25 1 0.32012500 0.12528400 0.59690400 1.0 Se Se26 1 0.71504300 0.96377000 0.80255000 1.0 Se Se27 1 0.44945200 0.20999900 0.10317700 1.0 Se Se28 1 0.78142500 0.51748300 0.00000000 1.0 Se Se29 1 0.61938200 0.18706800 0.20375400 1.0 Se Se30 1 0.71504300 0.96377000 0.19745000 1.0 Se Se31 1 0.18706800 0.61938200 0.70375400 1.0 Se Se32 1 0.81293200 0.38061800 0.70375400 1.0 Se Se33 1 0.69509900 0.10409500 0.50000000 1.0 Se Se34 1 0.48251700 0.21857500 0.50000000 1.0 Se Se35 1 0.44945200 0.79000100 0.39682300 1.0 Se Se36 1 0.55054800 0.20999900 0.60317700 1.0 Se Se37 1 0.28495700 0.03623000 0.80255000 1.0 Se Se38 1 0.71504300 0.03623000 0.30255000 1.0 Se Se39 1 0.67987500 0.12528400 0.90309600 1.0 Se Se40 1 0.87471600 0.32012500 0.59690400 1.0 Se Se41 1 0.55054800 0.79000100 0.10317700 1.0 Se Se42 1 0.87471600 0.32012500 0.40309600 1.0 Se Se43 1 0.30490100 0.89590500 0.50000000 1.0 Se Se44 1 0.32012500 0.87471600 0.09690400 1.0 Se Se45 1 0.28495700 0.03623000 0.19745000 1.0 Se Se46 1 0.81293200 0.38061800 0.29624600 1.0 Se Se47 1 0.21857500 0.48251700 0.00000000 1.0 Se Se48 1 0.12528400 0.32012500 0.09690400 1.0 Se Se49 1 0.20999900 0.44945200 0.39682300 1.0 Se Se50 1 0.03623000 0.28495700 0.69745000 1.0 Se Se51 1 0.28495700 0.96377000 0.69745000 1.0 Se Se52 1 0.28495700 0.96377000 0.30255000 1.0 Se Se53 1 0.81293200 0.61938200 0.20375400 1.0 Se Se54 1 0.03623000 0.28495700 0.30255000 1.0 Se Se55 1 0.03623000 0.71504300 0.80255000 1.0 Se Se56 1 0.51748300 0.21857500 0.00000000 1.0 Se Se57 1 0.38061800 0.81293200 0.20375400 1.0 Se Se58 1 0.12528400 0.67987500 0.40309600 1.0 Se Se59 1 0.87471600 0.67987500 0.09690400 1.0 Se Se60 1 0.38061800 0.81293200 0.79624600 1.0 Se Se61 1 0.32012500 0.12528400 0.40309600 1.0 Se Se62 1 0.67987500 0.12528400 0.09690400 1.0 Se Se63 1 0.55054800 0.79000100 0.89682300 1.0 Se Se64 1 0.10409500 0.69509900 0.00000000 1.0 Se Se65 1 0.78142500 0.48251700 0.50000000 1.0 Se Se66 1 0.81293200 0.61938200 0.79624600 1.0 Se Se67 1 0.38061800 0.18706800 0.29624600 1.0 Se Se68 1 0.48251700 0.78142500 0.00000000 1.0 Se Se69 1 0.20999900 0.44945200 0.60317700 1.0 Se Se70 1 0.20999900 0.55054800 0.10317700 1.0 Se Se71 1 0.44945200 0.79000100 0.60317700 1.0 Se Se72 1 0.79000100 0.55054800 0.39682300 1.0 Se Se73 1 0.89590500 0.69509900 0.50000000 1.0 Se Se74 1 0.71504300 0.03623000 0.69745000 1.0 Se Se75 1 0.79000100 0.55054800 0.60317700 1.0 Se Se76 1 0.61938200 0.18706800 0.79624600 1.0 Se Se77 1 0.79000100 0.44945200 0.89682300 1.0 Se Se78 1 0.96377000 0.28495700 0.80255000 1.0 Se Se79 1 0.12528400 0.67987500 0.59690400 1.0 Se Se80 1 0.20999900 0.55054800 0.89682300 1.0 Se Se81 1 0.30490100 0.10409500 0.00000000 1.0 Se Se82 1 0.87471600 0.67987500 0.90309600 1.0 Se Se83 1 0.44945200 0.20999900 0.89682300 1.0 Se Se84 1 0.18706800 0.38061800 0.20375400 1.0 Se Se85 1 0.67987500 0.87471600 0.40309600 1.0 Se Se86 1 0.03623000 0.71504300 0.19745000 1.0 Se Se87 1 0.55054800 0.20999900 0.39682300 1.0 Se Se88 1 0.96377000 0.28495700 0.19745000 1.0 Se Se89 1 0.67987500 0.87471600 0.59690400 1.0 Se Se90 1 0.18706800 0.61938200 0.29624600 1.0 Se Se91 1 0.51748300 0.78142500 0.50000000 1.0 Se Se92 1 0.38061800 0.18706800 0.70375400 1.0 Se Se93 1 0.12528400 0.32012500 0.90309600 1.0 Se Se94 1 0.69509900 0.89590500 0.00000000 1.0 Se Se95 1 0.96377000 0.71504300 0.69745000 1.0 Se Se96 1 0.21857500 0.51748300 0.50000000 1.0 Se Se97 1 0.32012500 0.87471600 0.90309600 1.0 Se Se98 1 0.61938200 0.81293200 0.29624600 1.0 Se Se99 1 0.89590500 0.30490100 0.00000000 1.0 I I100 1 0.00000000 0.00000000 0.58036900 1.0 I I101 1 0.00000000 0.00000000 0.41963100 1.0 I I102 1 0.00000000 0.00000000 0.91963100 1.0 I I103 1 0.00000000 0.00000000 0.08036900 1.0 I I104 1 0.50000000 0.50000000 0.25000000 1.0 I I105 1 0.50000000 0.50000000 0.75000000 1.0