data_TiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   7.26
_cell_angle_alpha   124.28
_cell_angle_beta   124.28
_cell_angle_gamma   28.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu3O4
_chemical_formula_sum   'Ti1 Cu3 O4'
_cell_volume   104.12
_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  0.08  0.0  0.74  1.0
  Cu  Cu1  1  0.64  0.0  0.74  1.0
  Cu  Cu2  1  0.38  0.0  0.09  1.0
  Cu  Cu3  1  0.18  0.0  0.51  1.0
  O  O4  1  0.59  0.0  0.3  1.0
  O  O5  1  0.2  0.0  0.83  1.0
  O  O6  1  0.59  0.0  0.45  1.0
  O  O7  1  0.04  0.0  0.02  1.0

data_TiCu3O4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   6.09
_cell_length_c   6.33
_cell_angle_alpha   71.58
_cell_angle_beta   76.37
_cell_angle_gamma   75.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu3O4
_chemical_formula_sum   'Ti1 Cu3 O4'
_cell_volume   104.12
_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  0.0  0.34  0.74  1.0
  Cu  Cu1  1  0.0  0.29  0.09  1.0
  Cu  Cu2  1  0.0  0.67  0.51  1.0
  Cu  Cu3  1  0.0  0.9  0.74  1.0
  O  O4  1  0.0  0.02  0.02  1.0
  O  O5  1  0.0  0.14  0.45  1.0
  O  O6  1  0.0  0.29  0.3  1.0
  O  O7  1  0.0  0.38  0.83  1.0

Ti Cu Cu Cu O O O O