data_HfCd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77
_cell_length_b   7.77
_cell_length_c   7.77
_cell_angle_alpha   157.26
_cell_angle_beta   143.22
_cell_angle_gamma   43.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd4
_chemical_formula_sum   'Hf1 Cd4'
_cell_volume   108.11
_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  Hf4  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.0  0.79  1.0
  Cd  Cd1  1  0.0  0.45  0.3  1.0
  Cd  Cd2  1  0.53  0.0  0.91  1.0
  Cd  Cd3  1  0.0  0.0  0.62  1.0

data_HfCd4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.9
_cell_length_c   7.77
_cell_angle_alpha   108.39
_cell_angle_beta   101.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd4
_chemical_formula_sum   'Hf1 Cd4'
_cell_volume   108.11
_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  Hf0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.21  0.21  0.21  1.0
  Cd  Cd2  1  0.38  0.38  0.38  1.0
  Cd  Cd3  1  0.62  0.09  0.62  1.0
  Cd  Cd4  1  0.7  0.15  0.15  1.0

Hf Cd Cd Cd Cd
Hf Cd Cd Cd Cd 0 2 o o o 0 1 o o - 0 3 - o - 1 2 o o + 1 2 o - o 1 4 o o o 1 3 o o o 3 3 o + + 3 4 o o o 3 4 + o + 
HfCd4 crystallizes in the triclinic P1 space group. Hf(1) is bonded in a 2-coordinate geometry to one Cd(1), one Cd(2), and one Cd(3) atom. The Hf(1)-Cd(1) bond length is 1.62 Å. The Hf(1)-Cd(2) bond length is 1.63 Å. The Hf(1)-Cd(3) bond length is 3.12 Å. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted rectangular see-saw-like geometry to one Hf(1), one Cd(4), and two equivalent Cd(2) atoms. The Cd(1)-Cd(4) bond length is 1.30 Å. There is one shorter (1.52 Å) and one longer (1.65 Å) Cd(1)-Cd(2) bond length. In the second Cd site, Cd(2) is bonded in a 1-coordinate geometry to one Hf(1) and two equivalent Cd(1) atoms. In the third Cd site, Cd(3) is bonded in a 5-coordinate geometry to one Hf(1), two equivalent Cd(3), and two equivalent Cd(4) atoms. Both Cd(3)-Cd(3) bond lengths are 3.06 Å. There is one shorter (2.69 Å) and one longer (3.41 Å) Cd(3)-Cd(4) bond length. In the fourth Cd site, Cd(4) is bonded in a distorted single-bond geometry to one Cd(1) and two equivalent Cd(3) atoms.