data_HfCd2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22
_cell_length_b   9.22
_cell_length_c   9.22
_cell_angle_alpha   19.19
_cell_angle_beta   19.19
_cell_angle_gamma   19.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd2B
_chemical_formula_sum   'Hf1 Cd2 B1'
_cell_volume   73.95
_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
  Hf  Hf3  1  0.0  0.0  0.57  1.0
  Cd  Cd1  1  0.0  0.0  0.93  1.0
  Cd  Cd2  1  0.0  0.0  0.2  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_HfCd2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   3.07
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   101.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfCd2B
_chemical_formula_sum   'Hf2 Cd4 B2'
_cell_volume   147.9
_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
  Hf  Hf0  2  -0.0  0.0  0.43  1.0
  Cd  Cd1  2  -0.0  0.0  0.8  1.0
  Cd  Cd2  2  -0.0  0.0  0.07  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Hf Cd Cd B
HfCd2B crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to six Hf(1,1); one Cd(1); and one Cd(2) atom to form a mixture of distorted corner and edge-sharing HfHf6Cd2 hexagonal bipyramids. All Hf(1)-Hf(1,1) bond lengths are 3.07 Å. The Hf(1)-Cd(1) bond length is 3.36 Å. The Hf(1)-Cd(2) bond length is 3.36 Å. In the second Hf site, Hf(1) is bonded to six Hf(1,1); one Cd(1); and one Cd(2) atom to form a mixture of distorted corner and edge-sharing HfHf6Cd2 hexagonal bipyramids. Both Hf(1)-Hf(1) bond lengths are 3.07 Å. The Hf(1)-Cd(1) bond length is 3.36 Å. The Hf(1)-Cd(2) bond length is 3.36 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a single-bond geometry to one Hf(1) and one B(1) atom. The Cd(1)-B(1) bond length is 0.61 Å. In the second Cd site, Cd(2) is bonded in a single-bond geometry to one Hf(1) and one B(1) atom. The Cd(2)-B(1) bond length is 1.88 Å. B(1) is bonded in a distorted single-bond geometry to one Cd(1) and one Cd(2) atom.