data_[C6N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [2.3657]
_cell_length_b [6.5681]
_cell_length_c [8.5591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CN]
_chemical_formula_sum '[C6 N6]'
_cell_volume [132.9933]
_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
[
  C  C0  4  0.5000  0.1926  0.2648  1
  C  C1  2  0.0000  0.0000  0.6890  1
  N  N2  4  0.0000  0.1910  0.7549  1
  N  N3  2  0.5000  0.0000  0.2697  1
]