data_[Cu6N6]
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 [Pmn2_1]
_cell_length_a [8.1692]
_cell_length_b [3.1783]
_cell_length_c [5.5982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CuN]
_chemical_formula_sum '[Cu6 N6]'
_cell_volume [145.3508]
_cell_formula_units_Z [6]
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  0.2061  0.1358  0.3131  1
  Cu  Cu1  2  0.0000  0.4194  0.6414  1
  N  N2  4  0.2316  0.3621  0.6414  1
  N  N3  2  0.0000  0.9287  0.4514  1
]