data_CdFeB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   4.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFeB4
_chemical_formula_sum   'Cd1 Fe1 B4'
_cell_volume   54.2
_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  Cd4  1  0.51  0.51  0.51  1.0
  Fe  Fe5  1  0.0  0.0  0.0  1.0
  B  B0  1  0.86  0.86  0.15  1.0
  B  B1  1  0.86  0.15  0.86  1.0
  B  B2  1  0.15  0.86  0.86  1.0
  B  B3  1  0.15  0.15  0.15  1.0

data_CdFeB4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   10.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdFeB4
_chemical_formula_sum   'Cd3 Fe3 B12'
_cell_volume   162.61
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.49  1.0
  Fe  Fe1  3  0.0  0.0  0.0  1.0
  B  B2  9  0.1  0.19  0.04  1.0
  B  B3  3  0.0  0.0  0.85  1.0

Cd Fe B B B B
FeCdB4 is Ullmanite-like structured and crystallizes in the trigonal R3m space group. Fe(1) is bonded in a 4-coordinate geometry to one B(2) and three equivalent B(1) atoms. The Fe(1)-B(2) bond length is 1.53 Å. All Fe(1)-B(1) bond lengths are 0.84 Å. Cd(1) is bonded in a 6-coordinate geometry to three equivalent B(1) and three equivalent B(2) atoms. All Cd(1)-B(1) bond lengths are 2.13 Å. All Cd(1)-B(2) bond lengths are 2.47 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a distorted single-bond geometry to one Fe(1) and three equivalent Cd(1) atoms. In the second B site, B(1) is bonded in a single-bond geometry to one Fe(1) and one Cd(1) atom.