# generated using pymatgen data_Ti3Cu3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.89184932 _cell_length_b 7.89184877 _cell_length_c 7.89184899 _cell_angle_alpha 59.99999906 _cell_angle_beta 60.00000136 _cell_angle_gamma 59.99999622 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Cu3N _chemical_formula_sum 'Ti12 Cu12 N4' _cell_volume 347.55320371 _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 0.93679641 0.56320359 0.56320359 1.0 Ti Ti1 1 0.68679641 0.31320359 0.68679641 1.0 Ti Ti2 1 0.93679641 0.56320359 0.93679641 1.0 Ti Ti3 1 0.56320359 0.93679641 0.93679641 1.0 Ti Ti4 1 0.31320359 0.68679641 0.31320359 1.0 Ti Ti5 1 0.56320359 0.93679641 0.56320359 1.0 Ti Ti6 1 0.68679641 0.68679641 0.31320359 1.0 Ti Ti7 1 0.93679641 0.93679641 0.56320359 1.0 Ti Ti8 1 0.31320359 0.31320359 0.68679641 1.0 Ti Ti9 1 0.68679641 0.31320359 0.31320359 1.0 Ti Ti10 1 0.56320359 0.56320359 0.93679641 1.0 Ti Ti11 1 0.31320359 0.68679641 0.68679641 1.0 Cu Cu12 1 0.25112107 0.91629331 0.91629331 1.0 Cu Cu13 1 0.33370669 0.33370669 0.33370669 1.0 Cu Cu14 1 0.33370669 0.33370669 0.99887893 1.0 Cu Cu15 1 0.91629331 0.25112107 0.91629331 1.0 Cu Cu16 1 0.91629331 0.91629331 0.91629331 1.0 Cu Cu17 1 0.99887893 0.33370669 0.33370669 1.0 Cu Cu18 1 0.91629331 0.91629331 0.25112107 1.0 Cu Cu19 1 0.33370669 0.99887893 0.33370669 1.0 Cu Cu20 1 0.12500000 0.62500000 0.12500000 1.0 Cu Cu21 1 0.12500000 0.12500000 0.62500000 1.0 Cu Cu22 1 0.62500000 0.12500000 0.12500000 1.0 Cu Cu23 1 0.12500000 0.12500000 0.12500000 1.0 N N24 1 0.62500000 0.12500000 0.62500000 1.0 N N25 1 0.62500000 0.62500000 0.12500000 1.0 N N26 1 0.12500000 0.62500000 0.62500000 1.0 N N27 1 0.62500000 0.62500000 0.62500000 1.0