data_C3NCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   6.99
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   103.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   C3NCl
_chemical_formula_sum   'C6 N2 Cl2'
_cell_volume   224.94
_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  0.09  0.75  0.08  1.0
  C  C1  1  0.14  0.24  0.63  1.0
  C  C2  1  0.71  0.99  0.07  1.0
  C  C3  1  0.52  0.48  0.64  1.0
  C  C4  1  0.52  1.0  0.64  1.0
  C  C5  1  0.71  0.5  0.07  1.0
  N  N6  1  0.23  0.75  0.03  1.0
  N  N7  1  0.0  0.24  0.68  1.0
  Cl  Cl8  1  0.82  0.75  0.73  1.0
  Cl  Cl9  1  0.41  0.24  0.98  1.0

data_C3NCl
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   4.8
_cell_length_b   6.99
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   103.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   C3NCl
_chemical_formula_sum   'C6 N2 Cl2'
_cell_volume   224.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  0.4  0.01  0.28  1.0
  C  C1  2  0.03  0.25  0.27  1.0
  N  N2  2  0.12  0.75  0.68  1.0
  Cl  Cl3  2  0.29  0.25  0.63  1.0

C C C C C C N N Cl Cl
C C C C C C N N Cl Cl 0 6 o o o 0 2 - o o 0 5 - o o 0 8 - o - 1 7 o o o 1 3 o o o 1 4 o - o 1 9 o o o 2 6 o o o 2 9 o + - 3 7 + o o 3 5 o o + 3 8 o o o 4 8 o o o 4 7 + + o 5 9 o o - 5 6 o o o 6 8 - o - 7 9 o o o 