data_CdBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   3.93
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBBr2
_chemical_formula_sum   'Cd1 B1 Br2'
_cell_volume   104.99
_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
  Cd  Cd3  1  0.03  0.0  0.23  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.29  0.96  0.52  1.0
  Br  Br2  1  0.76  0.96  0.93  1.0

data_CdBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.14
_cell_length_c   6.45
_cell_angle_alpha   90.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBBr2
_chemical_formula_sum   'Cd1 B1 Br2'
_cell_volume   104.99
_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
  Cd  Cd0  1  0.0  0.97  0.77  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.04  0.24  0.07  1.0
  Br  Br3  1  0.04  0.71  0.48  1.0

Cd B Br Br
Cd B Br Br 0 1 o o o 0 2 o - o 1 3 - - - 
CdBBr2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CdBBr2 cluster. Cd(1) is bonded in a bent 150 degrees geometry to one B(1) and one Br(1) atom. The Cd(1)-B(1) bond length is 1.46 Å. The Cd(1)-Br(1) bond length is 2.21 Å. B(1) is bonded in a bent 120 degrees geometry to one Cd(1) and one Br(2) atom. The B(1)-Br(2) bond length is 1.09 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Cd(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one B(1) atom.