data_CdNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNiB4
_chemical_formula_sum   'Cd1 Ni1 B4'
_cell_volume   57.85
_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  0.6  0.6  0.6  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  B  B0  1  0.96  0.96  0.18  1.0
  B  B1  1  0.96  0.18  0.96  1.0
  B  B2  1  0.18  0.96  0.96  1.0
  B  B3  1  0.18  0.18  0.18  1.0

data_CdNiB4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   10.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdNiB4
_chemical_formula_sum   'Cd3 Ni3 B12'
_cell_volume   173.54
_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  0.4  1.0
  Ni  Ni1  3  0.0  0.0  -0.0  1.0
  B  B2  9  0.07  0.15  0.97  1.0
  B  B3  3  0.0  0.0  0.82  1.0

Cd Ni B B B B
NiCdB4 crystallizes in the trigonal R3m space group. Ni(1) is bonded in a distorted T-shaped geometry to three equivalent B(1) atoms. All Ni(1)-B(1) bond lengths are 0.65 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 2.21 Å. All Cd(1)-B(2) bond lengths are 2.69 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 6-coordinate geometry to three equivalent Cd(1) and three equivalent B(1) atoms. All B(2)-B(1) bond lengths are 1.64 Å. In the second B site, B(1) is bonded in a single-bond geometry to one Ni(1), one Cd(1), and one B(2) atom.