# generated using pymatgen data_Ti3Ga2CuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.03429682 _cell_length_b 8.03429745 _cell_length_c 8.03429682 _cell_angle_alpha 119.99999742 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999742 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Ga2CuN _chemical_formula_sum 'Ti12 Ga8 Cu4 N4' _cell_volume 366.71501071 _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 0.94316952 0.38634004 0.19316952 1.0 Ti Ti1 1 0.30683048 0.75000000 0.19316952 1.0 Ti Ti2 1 0.94316952 0.75000000 0.19316952 1.0 Ti Ti3 1 0.69316952 0.25000000 0.44316952 1.0 Ti Ti4 1 0.69316952 0.88634004 0.44316952 1.0 Ti Ti5 1 0.05683048 0.25000000 0.44316952 1.0 Ti Ti6 1 0.30683048 0.11365996 0.55683048 1.0 Ti Ti7 1 0.30683048 0.75000000 0.55683048 1.0 Ti Ti8 1 0.94316952 0.75000000 0.55683048 1.0 Ti Ti9 1 0.05683048 0.25000000 0.80683048 1.0 Ti Ti10 1 0.69316952 0.25000000 0.80683048 1.0 Ti Ti11 1 0.05683048 0.61365996 0.80683048 1.0 Ga Ga12 1 0.71020577 0.92041153 0.13061830 1.0 Ga Ga13 1 0.28979423 0.07958847 0.21020577 1.0 Ga Ga14 1 0.28979423 0.42041153 0.21020577 1.0 Ga Ga15 1 0.63061830 0.42041153 0.21020577 1.0 Ga Ga16 1 0.36938170 0.57958847 0.78979423 1.0 Ga Ga17 1 0.71020577 0.57958847 0.78979423 1.0 Ga Ga18 1 0.71020577 0.92041153 0.78979423 1.0 Ga Ga19 1 0.28979423 0.07958847 0.86938170 1.0 Cu Cu20 1 0.00000000 0.00000000 0.00000000 1.0 Cu Cu21 1 0.50000000 0.00000000 0.00000000 1.0 Cu Cu22 1 0.50000000 0.50000000 0.00000000 1.0 Cu Cu23 1 0.50000000 0.50000000 0.50000000 1.0 N N24 1 0.00000000 0.50000000 0.00000000 1.0 N N25 1 0.00000000 0.00000000 0.50000000 1.0 N N26 1 0.50000000 0.00000000 0.50000000 1.0 N N27 1 0.00000000 0.50000000 0.50000000 1.0