# generated using pymatgen data_Ti3Al2CuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.07058439 _cell_length_b 8.07058432 _cell_length_c 8.07058376 _cell_angle_alpha 59.99999418 _cell_angle_beta 59.99999450 _cell_angle_gamma 59.99999135 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Al2CuN _chemical_formula_sum 'Ti12 Al8 Cu4 N4' _cell_volume 371.70623706 _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 0.80561412 0.44438688 0.44438688 1.0 Ti Ti1 1 0.44438688 0.80561412 0.80561412 1.0 Ti Ti2 1 0.44438688 0.80561412 0.44438688 1.0 Ti Ti3 1 0.44438688 0.44438688 0.80561412 1.0 Ti Ti4 1 0.80561412 0.44438688 0.80561412 1.0 Ti Ti5 1 0.80561412 0.80561412 0.44438688 1.0 Ti Ti6 1 0.55561412 0.19438588 0.55561412 1.0 Ti Ti7 1 0.19438588 0.55561412 0.19438588 1.0 Ti Ti8 1 0.19438588 0.55561412 0.55561412 1.0 Ti Ti9 1 0.55561412 0.55561412 0.19438588 1.0 Ti Ti10 1 0.55561412 0.19438588 0.19438588 1.0 Ti Ti11 1 0.19438588 0.19438588 0.55561412 1.0 Al Al12 1 0.20836277 0.20836277 0.20836277 1.0 Al Al13 1 0.20836277 0.20836277 0.87491370 1.0 Al Al14 1 0.87491370 0.20836277 0.20836277 1.0 Al Al15 1 0.20836277 0.87491370 0.20836277 1.0 Al Al16 1 0.79163823 0.79163823 0.79163823 1.0 Al Al17 1 0.79163823 0.79163823 0.12508630 1.0 Al Al18 1 0.79163823 0.12508630 0.79163823 1.0 Al Al19 1 0.12508630 0.79163823 0.79163823 1.0 Cu Cu20 1 0.00000000 0.00000000 0.00000000 1.0 Cu Cu21 1 0.00000000 0.00000000 0.50000000 1.0 Cu Cu22 1 0.50000000 0.00000000 0.00000000 1.0 Cu Cu23 1 0.00000000 0.50000000 0.00000000 1.0 N N24 1 0.50000000 0.50000000 0.50000000 1.0 N N25 1 0.50000000 0.50000000 0.00000000 1.0 N N26 1 0.00000000 0.50000000 0.50000000 1.0 N N27 1 0.50000000 0.00000000 0.50000000 1.0