data_CBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBr
_chemical_formula_sum   'C4 Br4'
_cell_volume   190.97
_cell_formula_units_Z   4
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  C4  1  0.0  0.82  0.25  1.0
  C  C5  1  0.45  0.41  0.64  1.0
  C  C6  1  0.45  0.41  0.96  1.0
  C  C7  1  0.0  0.82  0.57  1.0
  Br  Br0  1  0.0  0.0  0.91  1.0
  Br  Br1  1  0.0  0.0  0.3  1.0
  Br  Br2  1  0.0  0.82  0.3  1.0
  Br  Br3  1  0.45  0.41  0.91  1.0

data_CBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBr
_chemical_formula_sum   'C4 Br4'
_cell_volume   190.97
_cell_formula_units_Z   4
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  -0.0  0.82  0.25  1.0
  C  C1  1  -0.0  0.82  0.57  1.0
  C  C2  1  0.45  0.41  0.64  1.0
  C  C3  1  0.45  0.41  0.96  1.0
  Br  Br4  1  -0.0  0.82  0.3  1.0
  Br  Br5  1  0.0  0.0  0.3  1.0
  Br  Br6  1  0.0  0.0  0.91  1.0
  Br  Br7  1  0.45  0.41  0.91  1.0

C C C C Br Br Br Br
BrC crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two BrC clusters. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one Br(2) and one Br(3) atom. The C(1)-Br(2) bond length is 0.99 Å. The C(1)-Br(3) bond length is 0.50 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one Br(2) and one Br(3) atom. The C(4)-Br(2) bond length is 2.61 Å. The C(4)-Br(3) bond length is 2.47 Å. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 2-coordinate geometry to one C(1), one C(4), and one Br(3) atom. The Br(2)-Br(3) bond length is 0.86 Å. In the second Br site, Br(3) is bonded in a distorted single-bond geometry to one C(1), one C(4), and one Br(2) atom.