data_[Cu6P2Se2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.9137]
_cell_length_b [7.2199]
_cell_length_c [5.2674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cu3PSeO3]
_chemical_formula_sum '[Cu6 P2 Se2 O6]'
_cell_volume [210.1638]
_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  0.4978  0.3259  0.5030  1
  Cu  Cu1  2  0.0654  0.5000  0.0786  1
  P  P2  2  0.1548  0.0000  0.1529  1
  Se  Se3  2  0.0465  0.5000  0.5969  1
  O  O4  4  0.0314  0.1799  0.1469  1
  O  O5  2  0.1750  0.0000  0.8719  1
]