# generated using pymatgen data_Nb2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.96503780 _cell_length_b 9.96503780 _cell_length_c 5.10698464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Ir _chemical_formula_sum 'Nb20 Ir10' _cell_volume 507.13367789 _cell_formula_units_Z 10 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 0.39343329 0.39343329 0.00000000 1.0 Nb Nb1 1 0.89343329 0.10656671 0.50000000 1.0 Nb Nb2 1 0.10656671 0.89343329 0.50000000 1.0 Nb Nb3 1 0.60656671 0.60656671 0.00000000 1.0 Nb Nb4 1 0.12787265 0.46298057 0.00000000 1.0 Nb Nb5 1 0.96298057 0.37212735 0.50000000 1.0 Nb Nb6 1 0.03701943 0.62787265 0.50000000 1.0 Nb Nb7 1 0.87212735 0.53701943 0.00000000 1.0 Nb Nb8 1 0.37212735 0.96298057 0.50000000 1.0 Nb Nb9 1 0.62787265 0.03701943 0.50000000 1.0 Nb Nb10 1 0.46298057 0.12787265 0.00000000 1.0 Nb Nb11 1 0.53701943 0.87212735 0.00000000 1.0 Nb Nb12 1 0.17808402 0.17808402 0.25167718 1.0 Nb Nb13 1 0.67808402 0.32191598 0.75167718 1.0 Nb Nb14 1 0.32191598 0.67808402 0.75167718 1.0 Nb Nb15 1 0.82191598 0.82191598 0.25167718 1.0 Nb Nb16 1 0.32191598 0.67808402 0.24832282 1.0 Nb Nb17 1 0.67808402 0.32191598 0.24832282 1.0 Nb Nb18 1 0.17808402 0.17808402 0.74832282 1.0 Nb Nb19 1 0.82191598 0.82191598 0.74832282 1.0 Ir Ir20 1 0.00000000 0.00000000 0.00000000 1.0 Ir Ir21 1 0.50000000 0.50000000 0.50000000 1.0 Ir Ir22 1 0.26141423 0.92992474 0.00000000 1.0 Ir Ir23 1 0.42992474 0.23858577 0.50000000 1.0 Ir Ir24 1 0.57007526 0.76141423 0.50000000 1.0 Ir Ir25 1 0.73858577 0.07007526 0.00000000 1.0 Ir Ir26 1 0.23858577 0.42992474 0.50000000 1.0 Ir Ir27 1 0.76141423 0.57007526 0.50000000 1.0 Ir Ir28 1 0.92992474 0.26141423 0.00000000 1.0 Ir Ir29 1 0.07007526 0.73858577 0.00000000 1.0