data_[Cu2N4Cl8O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9478]
_cell_length_b [8.1350]
_cell_length_c [8.1684]
_cell_angle_alpha [89.6863]
_cell_angle_beta [72.9137]
_cell_angle_gamma [89.3927]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuN2(Cl2O)2]
_chemical_formula_sum '[Cu2 N4 Cl8 O4]'
_cell_volume [441.2762]
_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  1  0.0038  0.0002  0.0002  1
  Cu  Cu1  1  0.4967  0.5003  0.4997  1
  N  N2  1  0.2386  0.5068  0.0081  1
  N  N3  1  0.2472  0.0051  0.4961  1
  N  N4  1  0.7527  0.9935  0.5034  1
  N  N5  1  0.7573  0.4928  0.9936  1
  Cl  Cl6  1  0.0096  0.1912  0.1817  1
  Cl  Cl7  1  0.0648  0.3561  0.6618  1
  Cl  Cl8  1  0.4344  0.8425  0.8575  1
  Cl  Cl9  1  0.4865  0.6800  0.3064  1
  Cl  Cl10  1  0.5072  0.3203  0.6929  1
  Cl  Cl11  1  0.5724  0.1567  0.1434  1
  Cl  Cl12  1  0.9293  0.6436  0.3369  1
  Cl  Cl13  1  0.9982  0.8092  0.8187  1
  O  O14  1  0.2183  0.4705  0.5223  1
  O  O15  1  0.2797  0.9658  0.9873  1
  O  O16  1  0.7283  0.0350  0.0125  1
  O  O17  1  0.7749  0.5303  0.4774  1
]