# generated using pymatgen data_Ti3Al2IrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.12000588 _cell_length_b 8.12000608 _cell_length_c 8.12000563 _cell_angle_alpha 60.00000186 _cell_angle_beta 60.00000104 _cell_angle_gamma 59.99999920 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Al2IrN _chemical_formula_sum 'Ti12 Al8 Ir4 N4' _cell_volume 378.57683637 _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 Ti Ti0 1 0.81569327 0.81569327 0.18430673 1.0 Ti Ti1 1 0.06569327 0.43430673 0.43430673 1.0 Ti Ti2 1 0.43430673 0.06569327 0.06569327 1.0 Ti Ti3 1 0.06569327 0.06569327 0.43430673 1.0 Ti Ti4 1 0.06569327 0.43430673 0.06569327 1.0 Ti Ti5 1 0.43430673 0.06569327 0.43430673 1.0 Ti Ti6 1 0.18430673 0.81569327 0.18430673 1.0 Ti Ti7 1 0.18430673 0.81569327 0.81569327 1.0 Ti Ti8 1 0.81569327 0.18430673 0.18430673 1.0 Ti Ti9 1 0.81569327 0.18430673 0.81569327 1.0 Ti Ti10 1 0.43430673 0.43430673 0.06569327 1.0 Ti Ti11 1 0.18430673 0.18430673 0.81569327 1.0 Al Al12 1 0.41512922 0.75461034 0.41512922 1.0 Al Al13 1 0.83487078 0.83487078 0.49538966 1.0 Al Al14 1 0.49538966 0.83487078 0.83487078 1.0 Al Al15 1 0.83487078 0.83487078 0.83487078 1.0 Al Al16 1 0.75461034 0.41512922 0.41512922 1.0 Al Al17 1 0.41512922 0.41512922 0.41512922 1.0 Al Al18 1 0.41512922 0.41512922 0.75461034 1.0 Al Al19 1 0.83487078 0.49538966 0.83487078 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