# generated using pymatgen data_Ti4Ni2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.98233188 _cell_length_b 7.98233188 _cell_length_c 7.98233188 _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 359.64526174 _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 0.31706500 0.31706500 0.68293500 1.0 Ti Ti1 1 0.68293500 0.31706500 0.68293500 1.0 Ti Ti2 1 0.31706500 0.68293500 0.68293500 1.0 Ti Ti3 1 0.68293500 0.68293500 0.31706500 1.0 Ti Ti4 1 0.31706500 0.68293500 0.31706500 1.0 Ti Ti5 1 0.68293500 0.31706500 0.31706500 1.0 Ti Ti6 1 0.44516200 0.44516200 0.05483800 1.0 Ti Ti7 1 0.05483800 0.44516200 0.05483800 1.0 Ti Ti8 1 0.44516200 0.05483800 0.05483800 1.0 Ti Ti9 1 0.05483800 0.05483800 0.44516200 1.0 Ti Ti10 1 0.44516200 0.05483800 0.44516200 1.0 Ti Ti11 1 0.05483800 0.44516200 0.44516200 1.0 Ti Ti12 1 0.08355000 0.08355000 0.74934900 1.0 Ti Ti13 1 0.08355000 0.74934900 0.08355000 1.0 Ti Ti14 1 0.74934900 0.08355000 0.08355000 1.0 Ti Ti15 1 0.08355000 0.08355000 0.08355000 1.0 Ni Ni16 1 0.87284000 0.87284000 0.38147900 1.0 Ni Ni17 1 0.87284000 0.38147900 0.87284000 1.0 Ni Ni18 1 0.38147900 0.87284000 0.87284000 1.0 Ni Ni19 1 0.87284000 0.87284000 0.87284000 1.0 Ni Ni20 1 0.66166800 0.66166800 0.01499700 1.0 Ni Ni21 1 0.66166800 0.01499700 0.66166800 1.0 Ni Ni22 1 0.01499700 0.66166800 0.66166800 1.0 Ni Ni23 1 0.66166800 0.66166800 0.66166800 1.0 O O24 1 0.37432600 0.37432600 0.87702300 1.0 O O25 1 0.37432600 0.87702300 0.37432600 1.0 O O26 1 0.87702300 0.37432600 0.37432600 1.0 O O27 1 0.37432600 0.37432600 0.37432600 1.0