data_C3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C3N
_chemical_formula_sum   'C6 N2'
_cell_volume   78.11
_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  0.57  0.48  0.61  1.0
  C  C1  1  0.87  0.0  0.61  1.0
  C  C2  1  0.44  0.76  0.61  1.0
  C  C3  1  0.56  0.76  0.82  1.0
  C  C4  1  0.88  0.0  0.82  1.0
  C  C5  1  0.43  0.48  0.82  1.0
  N  N6  1  0.0  0.0  0.0  1.0
  N  N7  1  0.0  0.0  0.21  1.0

data_C3N
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C3N
_chemical_formula_sum   'C6 N2'
_cell_volume   78.11
_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  0.43  0.48  0.82  1.0
  C  C1  1  0.44  0.76  0.61  1.0
  C  C2  1  0.56  0.76  0.82  1.0
  C  C3  1  0.57  0.48  0.61  1.0
  C  C4  1  0.87  0.0  0.61  1.0
  C  C5  1  0.88  0.0  0.82  1.0
  N  N6  1  0.0  0.0  0.0  1.0
  N  N7  1  0.0  0.0  0.21  1.0

C C C C C C N N
C C C C C C N N 0 5 o o o 0 2 o o o 1 2 o - o 1 4 o o o 2 3 o o o 3 5 o o o 3 4 o + o 4 6 + o + 6 7 o o o 