data_C3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C3N2
_chemical_formula_sum   'C12 N8'
_cell_volume   131.51
_cell_formula_units_Z   4
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  0.56  0.29  0.79  1.0
  C  C1  1  0.29  0.29  0.53  1.0
  C  C2  1  0.29  0.56  0.79  1.0
  C  C3  1  0.56  0.79  0.29  1.0
  C  C4  1  0.29  0.79  0.56  1.0
  C  C5  1  0.29  0.53  0.29  1.0
  C  C6  1  0.53  0.29  0.29  1.0
  C  C7  1  0.79  0.29  0.56  1.0
  C  C8  1  0.79  0.56  0.29  1.0
  C  C9  1  0.53  0.79  0.79  1.0
  C  C10  1  0.79  0.79  0.53  1.0
  C  C11  1  0.79  0.53  0.79  1.0
  N  N12  1  0.84  0.84  0.25  1.0
  N  N13  1  0.84  0.25  0.84  1.0
  N  N14  1  0.25  0.84  0.84  1.0
  N  N15  1  0.25  0.25  0.25  1.0
  N  N16  1  0.37  0.37  0.71  1.0
  N  N17  1  0.37  0.71  0.37  1.0
  N  N18  1  0.71  0.37  0.37  1.0
  N  N19  1  0.71  0.71  0.71  1.0

data_C3N2
_symmetry_space_group_name_H-M   P-43m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   215
_chemical_formula_structural   C3N2
_chemical_formula_sum   'C12 N8'
_cell_volume   131.51
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'y, -x, -z'
  3  '-x, -y, z'
  4  '-y, x, -z'
  5  'x, -y, -z'
  6  'y, x, z'
  7  '-x, y, -z'
  8  '-y, -x, z'
  9  'z, x, y'
  10  '-z, y, -x'
  11  'z, -x, -y'
  12  '-z, -y, x'
  13  '-z, x, -y'
  14  'z, y, x'
  15  '-z, -x, y'
  16  'z, -y, -x'
  17  'y, z, x'
  18  '-x, -z, y'
  19  '-y, z, -x'
  20  'x, -z, -y'
  21  '-y, -z, x'
  22  'x, z, y'
  23  'y, -z, -x'
  24  '-x, z, -y'
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  12  0.25  0.25  0.48  1.0
  N  N1  4  0.2  0.2  0.2  1.0
  N  N2  4  0.33  0.33  0.67  1.0

C C C C C C C C C C C C N N N N N N N N
C C C C C C C C C C C C N N N N N N N N 0 16 o o o 0 13 o o o 1 16 o o o 1 15 o o o 2 16 o o o 2 14 o o o 3 17 o o o 3 12 o o o 4 17 o o o 4 14 o o o 5 17 o o o 5 15 o o o 6 18 o o o 6 15 o o o 7 18 o o o 7 13 o o o 8 18 o o o 8 12 o o o 9 19 o o o 9 14 o o o 10 19 o o o 10 12 o o o 11 19 o o o 11 13 o o o 