# generated using pymatgen data_Ti4Ni2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.03707750 _cell_length_b 8.03707750 _cell_length_c 8.03707750 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Ni2O _chemical_formula_sum 'Ti16 Ni8 O4' _cell_volume 367.09584623 _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 0.93083200 0.93083200 0.56916800 1.0 Ti Ti1 1 0.56916800 0.93083200 0.56916800 1.0 Ti Ti2 1 0.93083200 0.56916800 0.56916800 1.0 Ti Ti3 1 0.56916800 0.56916800 0.93083200 1.0 Ti Ti4 1 0.93083200 0.56916800 0.93083200 1.0 Ti Ti5 1 0.56916800 0.93083200 0.93083200 1.0 Ti Ti6 1 0.31916800 0.31916800 0.68083200 1.0 Ti Ti7 1 0.68083200 0.31916800 0.68083200 1.0 Ti Ti8 1 0.31916800 0.68083200 0.68083200 1.0 Ti Ti9 1 0.68083200 0.68083200 0.31916800 1.0 Ti Ti10 1 0.31916800 0.68083200 0.31916800 1.0 Ti Ti11 1 0.68083200 0.31916800 0.31916800 1.0 Ti Ti12 1 0.12500000 0.12500000 0.62500000 1.0 Ti Ti13 1 0.12500000 0.62500000 0.12500000 1.0 Ti Ti14 1 0.62500000 0.12500000 0.12500000 1.0 Ti Ti15 1 0.12500000 0.12500000 0.12500000 1.0 Ni Ni16 1 0.33625300 0.33625300 0.99124100 1.0 Ni Ni17 1 0.33625300 0.99124100 0.33625300 1.0 Ni Ni18 1 0.99124100 0.33625300 0.33625300 1.0 Ni Ni19 1 0.33625300 0.33625300 0.33625300 1.0 Ni Ni20 1 0.91374700 0.91374700 0.25875900 1.0 Ni Ni21 1 0.91374700 0.25875900 0.91374700 1.0 Ni Ni22 1 0.25875900 0.91374700 0.91374700 1.0 Ni Ni23 1 0.91374700 0.91374700 0.91374700 1.0 O O24 1 0.62500000 0.62500000 0.12500000 1.0 O O25 1 0.62500000 0.12500000 0.62500000 1.0 O O26 1 0.12500000 0.62500000 0.62500000 1.0 O O27 1 0.62500000 0.62500000 0.62500000 1.0