data_[Cu12O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.7172]
_cell_length_b [10.2267]
_cell_length_c [30.4674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Cu6O]
_chemical_formula_sum '[Cu12 O2]'
_cell_volume [1469.7922]
_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
[
  Cu  Cu0  8  0.2411  0.3611  0.0000  1
  Cu  Cu1  4  0.0000  0.0000  0.2499  1
  O  O2  2  0.0000  0.0000  0.0000  1
]