data_[C6N4]
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 [Pm]
_cell_length_a [4.1099]
_cell_length_b [15.0000]
_cell_length_c [7.3613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [C3N2]
_chemical_formula_sum '[C6 N4]'
_cell_volume [437.1328]
_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
[
  C  C0  1  0.1265  0.5000  0.2461  1
  C  C1  1  0.1449  0.5000  0.9142  1
  C  C2  1  0.4807  0.5000  0.9215  1
  C  C3  1  0.5491  0.5000  0.7456  1
  C  C4  1  0.7386  0.5000  0.3929  1
  C  C5  1  0.8836  0.5000  0.7409  1
  N  N6  1  0.0391  0.5000  0.0753  1
  N  N7  1  0.3017  0.5000  0.5757  1
  N  N8  1  0.3944  0.5000  0.3953  1
  N  N9  1  0.9604  0.5000  0.5640  1
]