data_CdBCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBCl
_chemical_formula_sum   'Cd1 B1 Cl1'
_cell_volume   65.72
_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  0.8  0.8  0.8  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.6  0.6  0.6  1.0

data_CdBCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CdBCl
_chemical_formula_sum   'Cd3 B3 Cl3'
_cell_volume   197.16
_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  0.2  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Cl  Cl2  3  0.0  0.0  0.4  1.0

Cd B Cl
Cd B Cl 0 2 o o o 0 2 o + o 0 2 + o o 0 2 o o + 0 1 + + + 1 2 - - o 1 2 - o - 1 2 o - - 
CdBCl is half-Heusler structured and crystallizes in the trigonal R3m space group. Cd(1) is bonded in a 5-coordinate geometry to one B(1) and four equivalent Cl(1) atoms. The Cd(1)-B(1) bond length is 2.17 Å. There is one shorter (2.25 Å) and three longer (2.99 Å) Cd(1)-Cl(1) bond lengths. B(1) is bonded in a single-bond geometry to one Cd(1) atom. Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cd(1) atoms.