data_[Ti2Cu6O8]
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 [Cm]
_cell_length_a [11.8091]
_cell_length_b [2.9821]
_cell_length_c [7.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiCu3O4]
_chemical_formula_sum '[Ti2 Cu6 O8]'
_cell_volume [208.2373]
_cell_formula_units_Z [2]
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  2  0.3057  0.0000  0.1257  1.0
  Cu  Cu1  2  0.0575  0.0000  0.5934  1.0
  Cu  Cu2  2  0.1669  0.5000  0.3541  1.0
  Cu  Cu3  2  0.4935  0.5000  0.9708  1.0
  O  O4  2  0.0367  0.5000  0.4140  1.0
  O  O5  2  0.1163  0.0000  0.8959  1.0
  O  O6  2  0.3051  0.5000  0.3090  1.0
  O  O7  2  0.3517  0.5000  0.0038  1.0
]