data_[Cu2I6N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4233]
_cell_length_b [6.6929]
_cell_length_c [8.5958]
_cell_angle_alpha [76.4189]
_cell_angle_beta [69.0753]
_cell_angle_gamma [62.1796]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuI3N2]
_chemical_formula_sum '[Cu2 I6 N4]'
_cell_volume [304.2316]
_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  2  0.0579  0.8605  0.7230  1
  I  I1  2  0.0171  0.4973  0.2418  1
  I  I2  2  0.3163  0.8176  0.3684  1
  I  I3  2  0.3531  0.8752  0.8518  1
  N  N4  2  0.3500  0.2941  0.3205  1
  N  N5  2  0.3739  0.2017  0.8257  1
]