data_Hf3Cd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.19
_cell_length_b   11.19
_cell_length_c   11.19
_cell_angle_alpha   163.82
_cell_angle_beta   163.82
_cell_angle_gamma   22.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Cd2
_chemical_formula_sum   'Hf3 Cd2'
_cell_volume   108.76
_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  Hf2  1  0.0  0.0  0.78  1.0
  Hf  Hf3  1  0.0  0.0  0.0  1.0
  Hf  Hf4  1  0.0  0.0  0.15  1.0
  Cd  Cd0  1  0.0  0.0  0.42  1.0
  Cd  Cd1  1  0.0  0.0  0.52  1.0

data_Hf3Cd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   11.19
_cell_angle_alpha   90.0
_cell_angle_beta   101.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf3Cd2
_chemical_formula_sum   'Hf6 Cd4'
_cell_volume   217.53
_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  0.0  1.0
  Hf  Hf1  2  0.15  0.0  0.15  1.0
  Hf  Hf2  2  0.28  0.5  0.78  1.0
  Cd  Cd3  2  0.02  0.5  0.52  1.0
  Cd  Cd4  2  0.42  0.0  0.42  1.0

Hf Hf Hf Cd Cd
Hf3Cd2 crystallizes in the monoclinic Cm space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to one Hf(2), four equivalent Hf(1), and one Cd(2) atom. The Hf(1)-Hf(2) bond length is 2.46 Å. All Hf(1)-Hf(1) bond lengths are 3.15 Å. The Hf(1)-Cd(2) bond length is 2.94 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one Hf(1) and one Hf(3) atom. The Hf(2)-Hf(3) bond length is 1.73 Å. In the third Hf site, Hf(3) is bonded in a distorted linear geometry to one Hf(2) and one Cd(1) atom. The Hf(3)-Cd(1) bond length is 2.94 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted linear geometry to one Hf(3) and one Cd(2) atom. The Cd(1)-Cd(2) bond length is 1.13 Å. In the second Cd site, Cd(2) is bonded in a distorted linear geometry to one Hf(1) and one Cd(1) atom.