data_Cd2ReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2ReB
_chemical_formula_sum   'Cd2 Re1 B1'
_cell_volume   63.75
_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  Cd1  1  0.39  0.39  0.79  1.0
  Cd  Cd2  1  0.39  0.39  0.4  1.0
  Re  Re3  1  0.0  0.0  0.1  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Cd2ReB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2ReB
_chemical_formula_sum   'Cd4 Re2 B2'
_cell_volume   127.5
_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  0.39  0.0  0.4  1.0
  Cd  Cd1  2  0.39  0.0  0.79  1.0
  Re  Re2  2  0.0  0.0  0.1  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Cd Cd Re B
Cd Cd Re B 0 3 o o + 0 3 o + + 0 3 + o + 0 3 + + + 0 2 o o + 0 0 + o o 0 0 o + o 0 1 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 1 + o o 1 1 o + o 2 3 o o o 
ReCd2B crystallizes in the monoclinic Cm space group. Re(1) is bonded in a single-bond geometry to four equivalent Cd(2) and one B(1) atom. There are a spread of Re(1)-Cd(2) bond distances ranging from 2.94-3.46 Å. The Re(1)-B(1) bond length is 0.78 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 3-coordinate geometry to one Cd(2) and three equivalent B(1) atoms. The Cd(1)-Cd(2) bond length is 3.19 Å. There is one shorter (2.32 Å) and two longer (2.65 Å) Cd(1)-B(1) bond lengths. In the second Cd site, Cd(2) is bonded in a 9-coordinate geometry to four equivalent Re(1), one Cd(1), and four equivalent Cd(2) atoms. All Cd(2)-Cd(2) bond lengths are 2.79 Å. B(1) is bonded in a single-bond geometry to one Re(1) and three equivalent Cd(1) atoms.