data_[Cu2O8]
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 [P2/c]
_cell_length_a [3.7677]
_cell_length_b [5.1276]
_cell_length_c [5.2211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CuO4]
_chemical_formula_sum '[Cu2 O8]'
_cell_volume [99.9230]
_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  2  0.0000  0.1549  0.2500  1
  O  O1  4  0.1425  0.4276  0.4969  1
  O  O2  4  0.3516  0.0719  0.9649  1
]