# generated using pymatgen data_Nb6I11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.63826900 _cell_length_b 13.79342400 _cell_length_c 16.24922200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6I11 _chemical_formula_sum 'Nb24 I44' _cell_volume 2608.51326426 _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 0.59589500 0.97998900 0.10240500 1.0 Nb Nb1 1 0.09589500 0.52001100 0.89759500 1.0 Nb Nb2 1 0.09589500 0.02001100 0.60240500 1.0 Nb Nb3 1 0.59589500 0.47998900 0.39759500 1.0 Nb Nb4 1 0.40410500 0.02001100 0.89759500 1.0 Nb Nb5 1 0.90410500 0.47998900 0.10240500 1.0 Nb Nb6 1 0.90410500 0.97998900 0.39759500 1.0 Nb Nb7 1 0.40410500 0.52001100 0.60240500 1.0 Nb Nb8 1 0.62680600 0.08279800 0.95225800 1.0 Nb Nb9 1 0.12680600 0.41720200 0.04774200 1.0 Nb Nb10 1 0.12680600 0.91720200 0.45225800 1.0 Nb Nb11 1 0.62680600 0.58279800 0.54774200 1.0 Nb Nb12 1 0.37319400 0.91720200 0.04774200 1.0 Nb Nb13 1 0.87319400 0.58279800 0.95225800 1.0 Nb Nb14 1 0.87319400 0.08279800 0.54774200 1.0 Nb Nb15 1 0.37319400 0.41720200 0.45225800 1.0 Nb Nb16 1 0.42740900 0.11920500 0.04933600 1.0 Nb Nb17 1 0.92740900 0.38079500 0.95066400 1.0 Nb Nb18 1 0.92740900 0.88079500 0.54933600 1.0 Nb Nb19 1 0.42740900 0.61920500 0.45066400 1.0 Nb Nb20 1 0.57259100 0.88079500 0.95066400 1.0 Nb Nb21 1 0.07259100 0.61920500 0.04933600 1.0 Nb Nb22 1 0.07259100 0.11920500 0.45066400 1.0 Nb Nb23 1 0.57259100 0.38079500 0.54933600 1.0 I I24 1 0.64864200 0.18414600 0.10887500 1.0 I I25 1 0.14864200 0.31585400 0.89112500 1.0 I I26 1 0.14864200 0.81585400 0.60887500 1.0 I I27 1 0.64864200 0.68414600 0.39112500 1.0 I I28 1 0.35135800 0.81585400 0.89112500 1.0 I I29 1 0.85135800 0.68414600 0.10887500 1.0 I I30 1 0.85135800 0.18414600 0.39112500 1.0 I I31 1 0.35135800 0.31585400 0.60887500 1.0 I I32 1 0.53654900 0.77488700 0.10339900 1.0 I I33 1 0.03654900 0.72511300 0.89660100 1.0 I I34 1 0.03654900 0.22511300 0.60339900 1.0 I I35 1 0.53654900 0.27488700 0.39660100 1.0 I I36 1 0.46345100 0.22511300 0.89660100 1.0 I I37 1 0.96345100 0.27488700 0.10339900 1.0 I I38 1 0.96345100 0.77488700 0.39660100 1.0 I I39 1 0.46345100 0.72511300 0.60339900 1.0 I I40 1 0.39943900 0.01780400 0.20469600 1.0 I I41 1 0.89943900 0.48219600 0.79530400 1.0 I I42 1 0.89943900 0.98219600 0.70469600 1.0 I I43 1 0.39943900 0.51780400 0.29530400 1.0 I I44 1 0.60056100 0.98219600 0.79530400 1.0 I I45 1 0.10056100 0.51780400 0.20469600 1.0 I I46 1 0.10056100 0.01780400 0.29530400 1.0 I I47 1 0.60056100 0.48219600 0.70469600 1.0 I I48 1 0.79927000 0.94425700 0.00287700 1.0 I I49 1 0.29927000 0.55574300 0.99712300 1.0 I I50 1 0.29927000 0.05574300 0.50287700 1.0 I I51 1 0.79927000 0.44425700 0.49712300 1.0 I I52 1 0.20073000 0.05574300 0.99712300 1.0 I I53 1 0.70073000 0.44425700 0.00287700 1.0 I I54 1 0.70073000 0.94425700 0.49712300 1.0 I I55 1 0.20073000 0.55574300 0.50287700 1.0 I I56 1 0.31845300 0.29804300 0.11868200 1.0 I I57 1 0.81845300 0.20195700 0.88131800 1.0 I I58 1 0.81845300 0.70195700 0.61868200 1.0 I I59 1 0.31845300 0.79804300 0.38131800 1.0 I I60 1 0.68154700 0.70195700 0.88131800 1.0 I I61 1 0.18154700 0.79804300 0.11868200 1.0 I I62 1 0.18154700 0.29804300 0.38131800 1.0 I I63 1 0.68154700 0.20195700 0.61868200 1.0 I I64 1 0.75000000 0.94036200 0.25000000 1.0 I I65 1 0.25000000 0.55963800 0.75000000 1.0 I I66 1 0.25000000 0.05963800 0.75000000 1.0 I I67 1 0.75000000 0.44036200 0.25000000 1.0