data_[C12N12Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1891]
_cell_length_b [7.6625]
_cell_length_c [8.4729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CNCl]
_chemical_formula_sum '[C12 N12 Cl12]'
_cell_volume [757.4216]
_cell_formula_units_Z [12]
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  8  0.0861  0.3941  0.2547  1.0
  C  C1  4  0.0000  0.1415  0.2500  1.0
  N  N2  8  0.0919  0.2200  0.2550  1.0
  N  N3  4  0.0000  0.4900  0.2500  1.0
  Cl  Cl4  8  0.2002  0.4941  0.7603  1.0
  Cl  Cl5  4  0.0000  0.0819  0.7500  1.0
]