data_[Ti1Cu3O4]
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 [P2/m]
_cell_length_a [5.5335]
_cell_length_b [2.9808]
_cell_length_c [6.0379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TiCu3O4]
_chemical_formula_sum '[Ti1 Cu3 O4]'
_cell_volume [94.2554]
_cell_formula_units_Z [1]
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  0.0000  0.5000  0.5000  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  1  0.5000  0.0000  0.5000  1.0
  Cu  Cu3  1  0.5000  0.5000  0.0000  1.0
  O  O4  2  0.0482  0.0000  0.3092  1.0
  O  O5  2  0.3852  0.5000  0.6714  1.0
]