data_N3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   N3Cl
_chemical_formula_sum   'N6 Cl2'
_cell_volume   134.65
_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
  N  N2  1  0.0  0.78  0.75  1.0
  N  N3  1  0.11  0.43  0.75  1.0
  N  N4  1  0.89  0.43  0.75  1.0
  N  N5  1  0.79  0.04  0.25  1.0
  N  N6  1  0.68  0.39  0.25  1.0
  N  N7  1  0.89  0.39  0.25  1.0
  Cl  Cl0  1  0.0  0.22  0.25  1.0
  Cl  Cl1  1  0.79  0.61  0.75  1.0

data_N3Cl
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   5.57
_cell_length_b   5.0
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   N3Cl
_chemical_formula_sum   'N6 Cl2'
_cell_volume   134.65
_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
  N  N0  2  0.29  0.75  0.98  1.0
  N  N1  2  0.39  0.75  0.63  1.0
  N  N2  2  0.5  0.25  0.02  1.0
  Cl  Cl3  2  0.39  0.25  0.2  1.0

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