data_[Ti12Cu4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5219]
_cell_length_b [4.1943]
_cell_length_c [7.2402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3CuO]
_chemical_formula_sum '[Ti12 Cu4 O4]'
_cell_volume [265.2066]
_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  4  0.1152  0.0000  0.2124  1.0
  Ti  Ti1  4  0.1386  0.5000  0.9275  1.0
  Ti  Ti2  4  0.1452  0.0000  0.6505  1.0
  Cu  Cu3  4  0.1017  0.5000  0.4345  1.0
  O  O4  4  0.1210  0.0000  0.9244  1.0
]