# generated using pymatgen data_TiNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05360022 _cell_length_b 5.05360238 _cell_length_c 8.23143202 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000576 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNi3 _chemical_formula_sum 'Ti4 Ni12' _cell_volume 182.05723950 _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 0.66666700 0.33333300 0.75000000 1.0 Ti Ti1 1 0.33333300 0.66666700 0.25000000 1.0 Ti Ti2 1 0.00000000 -0.00000000 0.50000000 1.0 Ti Ti3 1 0.00000000 -0.00000000 0.00000000 1.0 Ni Ni4 1 0.50000000 0.50000000 0.00000000 1.0 Ni Ni5 1 0.50000000 -0.00000000 0.50000000 1.0 Ni Ni6 1 0.82784972 0.65569743 0.25000000 1.0 Ni Ni7 1 0.17215028 0.82784972 0.75000000 1.0 Ni Ni8 1 0.65569743 0.82784972 0.75000000 1.0 Ni Ni9 1 0.34430257 0.17215028 0.25000000 1.0 Ni Ni10 1 0.82784972 0.17215028 0.25000000 1.0 Ni Ni11 1 0.17215028 0.34430257 0.75000000 1.0 Ni Ni12 1 0.00000000 0.50000000 0.00000000 1.0 Ni Ni13 1 0.00000000 0.50000000 0.50000000 1.0 Ni Ni14 1 0.50000000 0.50000000 0.50000000 1.0 Ni Ni15 1 0.50000000 -0.00000000 0.00000000 1.0