# generated using pymatgen data_Ti3Be2IrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.77402508 _cell_length_b 7.77402504 _cell_length_c 7.77399863 _cell_angle_alpha 59.99953409 _cell_angle_beta 59.99953428 _cell_angle_gamma 59.99964384 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Be2IrN _chemical_formula_sum 'Ti12 Be8 Ir4 N4' _cell_volume 332.21337073 _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 0.80772441 0.80772441 0.19227523 1.0 Ti Ti1 1 0.19227590 0.19227590 0.80772955 1.0 Ti Ti2 1 0.80771860 0.19227599 0.80772988 1.0 Ti Ti3 1 0.19227632 0.80772404 0.19227522 1.0 Ti Ti4 1 0.19227599 0.80771860 0.80772988 1.0 Ti Ti5 1 0.80772404 0.19227632 0.19227522 1.0 Ti Ti6 1 0.44227559 0.44227559 0.05772477 1.0 Ti Ti7 1 0.05772410 0.05772410 0.44227045 1.0 Ti Ti8 1 0.44228140 0.05772401 0.44227012 1.0 Ti Ti9 1 0.05772368 0.44227596 0.05772478 1.0 Ti Ti10 1 0.05772401 0.44228140 0.44227012 1.0 Ti Ti11 1 0.44227596 0.05772368 0.05772478 1.0 Be Be12 1 0.73904181 0.42031580 0.42031084 1.0 Be Be13 1 0.42031580 0.73904181 0.42031084 1.0 Be Be14 1 0.42031316 0.42031316 0.73904483 1.0 Be Be15 1 0.42032829 0.42032829 0.42032324 1.0 Be Be16 1 0.51095819 0.82968420 0.82968916 1.0 Be Be17 1 0.82968420 0.51095819 0.82968916 1.0 Be Be18 1 0.82968684 0.82968684 0.51095517 1.0 Be Be19 1 0.82967171 0.82967171 0.82967676 1.0 Ir Ir20 1 0.12500000 0.62500000 0.62500000 1.0 Ir Ir21 1 0.62500000 0.12500000 0.62500000 1.0 Ir Ir22 1 0.62500000 0.62500000 0.12500000 1.0 Ir Ir23 1 0.62500000 0.62500000 0.62500000 1.0 N N24 1 0.62500000 0.12500000 0.12500000 1.0 N N25 1 0.12500000 0.62500000 0.12500000 1.0 N N26 1 0.12500000 0.12500000 0.62500000 1.0 N N27 1 0.12500000 0.12500000 0.12500000 1.0