data_[C3N4]
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 [P1]
_cell_length_a [5.7829]
_cell_length_b [16.2146]
_cell_length_c [16.2146]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C3N4]
_chemical_formula_sum '[C3 N4]'
_cell_volume [1316.7094]
_cell_formula_units_Z [1]
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  0.6080  0.9809  0.4181  1
  C  C1  1  0.6119  0.0821  0.5646  1
  C  C2  1  0.6234  0.9370  0.5180  1
  N  N3  1  0.4853  0.0001  0.5017  1
  N  N4  1  0.8980  0.9710  0.4406  1
  N  N5  1  0.8985  0.0586  0.5284  1
  N  N6  1  0.9014  0.9702  0.5286  1
]