data_[Cu4N4Cl8]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2963]
_cell_length_b [3.3255]
_cell_length_c [7.5977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuNCl2]
_chemical_formula_sum '[Cu4 N4 Cl8]'
_cell_volume [423.4657]
_cell_formula_units_Z [4]
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  0.2480  0.5000  0.2461  1
  N  N1  4  0.0004  0.5000  0.2402  1
  Cl  Cl2  4  0.1672  0.0000  0.0985  1
  Cl  Cl3  4  0.1712  0.5000  0.6061  1
]