data_[Cu6Se2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.1518]
_cell_length_b [5.1333]
_cell_length_c [5.2876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cu3SeO4]
_chemical_formula_sum '[Cu6 Se2 O8]'
_cell_volume [194.1207]
_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  0.2181  0.6875  0.5227  1
  Cu  Cu1  2  0.0000  0.1265  0.5132  1
  Se  Se2  2  0.0000  0.7600  0.9502  1
  O  O3  4  0.2262  0.3052  0.3902  1
  O  O4  2  0.0000  0.1030  0.8999  1
  O  O5  2  0.0000  0.7806  0.2957  1
]