data_[Cu16N8]
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
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [4.5182]
_cell_length_b [8.7266]
_cell_length_c [20.2077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [Cu2N]
_chemical_formula_sum '[Cu16 N8]'
_cell_volume [796.7667]
_cell_formula_units_Z [8]
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  0.0055  0.8409  0.6202  1
  Cu  Cu1  4  0.0135  0.3251  0.3721  1
  Cu  Cu2  4  0.1785  0.6235  0.5041  1
  Cu  Cu3  2  0.0000  0.0000  0.3757  1
  Cu  Cu4  2  0.0000  0.5000  0.6296  1
  N  N5  4  0.0900  0.8347  0.5158  1
  N  N6  4  0.2307  0.4135  0.4851  1
]