data_CBrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   6.39
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBrN
_chemical_formula_sum   'C2 Br2 N2'
_cell_volume   162.41
_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  0.21  0.19  0.16  1.0
  C  C1  1  0.0  0.0  0.59  1.0
  Br  Br2  1  0.21  0.19  0.95  1.0
  Br  Br3  1  0.0  0.0  0.8  1.0
  N  N4  1  0.0  0.0  0.76  1.0
  N  N5  1  0.21  0.19  0.99  1.0

data_CBrN
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.42
_cell_length_b   5.75
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CBrN
_chemical_formula_sum   'C2 Br2 N2'
_cell_volume   162.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.4  0.72  0.4  1.0
  Br  Br1  2  0.4  0.92  0.4  1.0
  N  N2  2  0.4  0.89  0.4  1.0

C C Br Br N N
BrCN is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two schembl5054137 molecules. C(1) is bonded in a single-bond geometry to one N(1) atom. The C(1)-N(1) bond length is 0.98 Å. N(1) is bonded in a linear geometry to one C(1) and one Br(1) atom. The N(1)-Br(1) bond length is 0.20 Å. Br(1) is bonded in a single-bond geometry to one N(1) atom.