# generated using pymatgen data_Zr3Al2IrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.56156987 _cell_length_b 8.56156949 _cell_length_c 8.56157008 _cell_angle_alpha 60.00000532 _cell_angle_beta 60.00000679 _cell_angle_gamma 60.00000086 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Al2IrN _chemical_formula_sum 'Zr12 Al8 Ir4 N4' _cell_volume 443.75703599 _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 Zr Zr0 1 0.80810129 0.80810129 0.19189871 1.0 Zr Zr1 1 0.05810129 0.44189871 0.44189871 1.0 Zr Zr2 1 0.44189871 0.05810129 0.05810129 1.0 Zr Zr3 1 0.05810129 0.05810129 0.44189871 1.0 Zr Zr4 1 0.05810129 0.44189871 0.05810129 1.0 Zr Zr5 1 0.44189871 0.05810129 0.44189871 1.0 Zr Zr6 1 0.19189871 0.80810129 0.19189871 1.0 Zr Zr7 1 0.19189871 0.80810129 0.80810129 1.0 Zr Zr8 1 0.80810129 0.19189871 0.19189871 1.0 Zr Zr9 1 0.80810129 0.19189871 0.80810129 1.0 Zr Zr10 1 0.44189871 0.44189871 0.05810129 1.0 Zr Zr11 1 0.19189871 0.19189871 0.80810129 1.0 Al Al12 1 0.42019083 0.73942650 0.42019083 1.0 Al Al13 1 0.82980917 0.82980917 0.51057350 1.0 Al Al14 1 0.51057350 0.82980917 0.82980917 1.0 Al Al15 1 0.82980917 0.82980917 0.82980917 1.0 Al Al16 1 0.73942650 0.42019083 0.42019083 1.0 Al Al17 1 0.42019083 0.42019083 0.42019083 1.0 Al Al18 1 0.42019083 0.42019083 0.73942650 1.0 Al Al19 1 0.82980917 0.51057350 0.82980917 1.0 Ir Ir20 1 0.62500000 0.12500000 0.62500000 1.0 Ir Ir21 1 0.62500000 0.62500000 0.12500000 1.0 Ir Ir22 1 0.12500000 0.62500000 0.62500000 1.0 Ir Ir23 1 0.62500000 0.62500000 0.62500000 1.0 N N24 1 0.12500000 0.62500000 0.12500000 1.0 N N25 1 0.12500000 0.12500000 0.62500000 1.0 N N26 1 0.62500000 0.12500000 0.12500000 1.0 N N27 1 0.12500000 0.12500000 0.12500000 1.0