data_CdB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   4.31
_cell_angle_alpha   131.61
_cell_angle_beta   131.61
_cell_angle_gamma   70.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdB3
_chemical_formula_sum   'Cd1 B3'
_cell_volume   43.84
_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  0.0  0.0  0.51  1.0
  B  B0  1  0.0  0.77  0.76  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.77  0.0  0.76  1.0

data_CdB3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   4.31
_cell_angle_alpha   90.0
_cell_angle_beta   125.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdB3
_chemical_formula_sum   'Cd2 B6'
_cell_volume   87.68
_cell_formula_units_Z   2
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  2  0.49  0.0  0.49  1.0
  B  B1  4  0.13  0.12  0.01  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Cd B B B
CdB3 crystallizes in the monoclinic Cm space group. Cd(1) is bonded in a 5-coordinate geometry to one B(2) and four equivalent B(1) atoms. The Cd(1)-B(2) bond length is 2.21 Å. There are two shorter (1.88 Å) and two longer (2.72 Å) Cd(1)-B(1) bond lengths. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 4-coordinate geometry to two equivalent Cd(1), one B(1), and one B(2) atom. The B(1)-B(1) bond length is 1.17 Å. The B(1)-B(2) bond length is 0.84 Å. In the second B site, B(2) is bonded in a 3-coordinate geometry to one Cd(1) and two equivalent B(1) atoms.