data_[Cu4Se2O12]
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 [Pnnm]
_cell_length_a [4.5812]
_cell_length_b [4.9673]
_cell_length_c [8.3052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Cu2SeO6]
_chemical_formula_sum '[Cu4 Se2 O12]'
_cell_volume [188.9948]
_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  0.0000  0.5000  0.3129  1.0
  Se  Se1  2  0.0000  0.0000  0.5000  1.0
  O  O2  8  0.2234  0.1683  0.3422  1.0
  O  O3  4  0.2122  0.6962  0.5000  1.0
]