data_Cd(FeB)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   139.33
_cell_angle_beta   139.33
_cell_angle_gamma   58.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd(FeB)2
_chemical_formula_sum   'Cd1 Fe2 B2'
_cell_volume   55.63
_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  Cd2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.0  0.67  1.0
  Fe  Fe4  1  0.0  0.0  0.21  1.0
  B  B0  1  0.0  0.77  0.22  1.0
  B  B1  1  0.77  0.0  0.22  1.0

data_Cd(FeB)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   119.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd(FeB)2
_chemical_formula_sum   'Cd2 Fe4 B4'
_cell_volume   111.25
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.33  1.0
  Fe  Fe2  2  0.0  0.0  0.79  1.0
  B  B3  4  0.39  0.39  0.55  1.0

Cd Fe Fe B B
Cd(FeB)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Cd(1) and four equivalent B(1) atoms. The Fe(1)-Cd(1) bond length is 1.70 Å. There are two shorter (1.59 Å) and two longer (2.56 Å) Fe(1)-B(1) bond lengths. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one Cd(1) and two equivalent B(1) atoms. The Fe(2)-Cd(1) bond length is 1.06 Å. Both Fe(2)-B(1) bond lengths are 1.21 Å. Cd(1) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. B(1) is bonded in a 4-coordinate geometry to one Fe(2), two equivalent Fe(1), and one B(1) atom. The B(1)-B(1) bond length is 1.15 Å.