data_Cd3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.6
_cell_length_b   13.6
_cell_length_c   13.6
_cell_angle_alpha   162.41
_cell_angle_beta   162.41
_cell_angle_gamma   24.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Br
_chemical_formula_sum   'Cd6 Br2'
_cell_volume   229.57
_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
  Cd  Cd2  1  0.0  0.08  0.0  1.0
  Cd  Cd3  1  0.08  0.0  0.0  1.0
  Cd  Cd4  1  0.08  0.0  0.64  1.0
  Cd  Cd5  1  0.0  0.08  0.64  1.0
  Cd  Cd6  1  0.0  0.0  0.28  1.0
  Cd  Cd7  1  0.0  0.0  0.27  1.0
  Br  Br0  1  0.0  0.0  0.37  1.0
  Br  Br1  1  0.0  0.0  0.18  1.0

data_Cd3Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   13.6
_cell_angle_alpha   90.0
_cell_angle_beta   102.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd3Br
_chemical_formula_sum   'Cd12 Br4'
_cell_volume   459.14
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -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
  Cd  Cd0  4  0.1  0.46  0.56  1.0
  Cd  Cd1  4  0.46  0.46  0.92  1.0
  Cd  Cd2  2  0.27  0.0  0.27  1.0
  Cd  Cd3  2  0.28  0.0  0.28  1.0
  Br  Br4  2  0.18  0.0  0.18  1.0
  Br  Br5  2  0.37  0.0  0.37  1.0

Cd Cd Cd Cd Cd Cd Br Br
Cd Cd Cd Cd Cd Cd Br Br 0 1 o o o 2 3 o o o 4 5 o o o 4 6 o o o 4 7 o o o 5 6 o o o 5 7 o o o 
CdCd2Br is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Cd clusters and two Cd2Br clusters. In each Cd cluster, Cd(1) is bonded in a single-bond geometry to one Cd(1) atom. The Cd(1)-Cd(1) bond length is 0.47 Å. In each Cd2Br cluster, there are three inequivalent Cd sites. In the first Cd site, Cd(2) is bonded in an L-shaped geometry to one Cd(2) and one Br(1) atom. The Cd(2)-Cd(2) bond length is 0.47 Å. The Cd(2)-Br(1) bond length is 2.59 Å. In the second Cd site, Cd(3) is bonded in a linear geometry to one Cd(4) and one Br(1) atom. The Cd(3)-Cd(4) bond length is 0.24 Å. The Cd(3)-Br(1) bond length is 1.22 Å. In the third Cd site, Cd(4) is bonded in a linear geometry to one Cd(3) and one Br(2) atom. The Cd(4)-Br(2) bond length is 1.22 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Cd(3) and two equivalent Cd(2) atoms. In the second Br site, Br(2) is bonded in a single-bond geometry to one Cd(4) atom.