data_CNCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   5.65
_cell_length_c   22.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CNCl
_chemical_formula_sum   'C1 N1 Cl1'
_cell_volume   492.98
_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  0.5  0.43  0.13  1.0
  N  N2  1  0.5  0.63  0.13  1.0
  Cl  Cl1  1  0.5  0.14  0.13  1.0

C N Cl 0 1 o o o 0 2 o o o 
data_CNCl
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.8
_cell_length_b   22.96
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   CNCl
_chemical_formula_sum   'C1 N1 Cl1'
_cell_volume   492.98
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  0.5  0.0  0.57  1.0
  N  N1  1  0.5  0.0  0.37  1.0
  Cl  Cl2  1  0.5  0.0  0.86  1.0

C N Cl