data_[Cu6I2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.8638]
_cell_length_b [4.3588]
_cell_length_c [6.7329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cu3IO4]
_chemical_formula_sum '[Cu6 I2 O8]'
_cell_volume [201.4354]
_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  4  0.2295  0.4772  0.4786  1
  Cu  Cu1  2  0.0000  0.0674  0.6439  1
  I  I2  2  0.0000  0.9858  0.1353  1
  O  O3  4  0.2076  0.2892  0.2214  1
  O  O4  2  0.0000  0.2588  0.8913  1
  O  O5  2  0.0000  0.8216  0.4142  1
]