data_Hf3Cd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   7.56
_cell_length_c   7.56
_cell_angle_alpha   83.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Cd5
_chemical_formula_sum   'Hf3 Cd5'
_cell_volume   175.59
_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  Hf5  1  0.55  0.0  0.5  1.0
  Hf  Hf6  1  0.0  0.59  0.73  1.0
  Hf  Hf7  1  0.0  0.41  0.73  1.0
  Cd  Cd0  1  0.0  0.0  0.23  1.0
  Cd  Cd1  1  0.0  0.0  0.61  1.0
  Cd  Cd2  1  0.55  0.0  0.84  1.0
  Cd  Cd3  1  0.55  0.47  0.6  1.0
  Cd  Cd4  1  0.55  0.53  0.6  1.0

data_Hf3Cd5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   7.56
_cell_length_c   7.56
_cell_angle_alpha   96.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Cd5
_chemical_formula_sum   'Hf3 Cd5'
_cell_volume   175.59
_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  0.59  0.27  1.0
  Hf  Hf1  1  0.0  0.41  0.27  1.0
  Hf  Hf2  1  0.45  0.0  0.5  1.0
  Cd  Cd3  1  0.0  0.0  0.39  1.0
  Cd  Cd4  1  0.0  0.0  0.77  1.0
  Cd  Cd5  1  0.45  0.0  0.16  1.0
  Cd  Cd6  1  0.45  0.47  0.4  1.0
  Cd  Cd7  1  0.45  0.53  0.4  1.0

Hf Hf Hf Cd Cd Cd Cd Cd
Hf3Cd5 crystallizes in the triclinic P1 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Cd(3), two equivalent Cd(1), and two equivalent Cd(2) atoms. The Hf(1)-Cd(3) bond length is 2.56 Å. There is one shorter (2.49 Å) and one longer (2.66 Å) Hf(1)-Cd(1) bond length. There is one shorter (1.62 Å) and one longer (1.88 Å) Hf(1)-Cd(2) bond length. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one Hf(3), two equivalent Cd(3), and two equivalent Cd(5) atoms. The Hf(2)-Hf(3) bond length is 1.38 Å. There is one shorter (3.57 Å) and one longer (3.69 Å) Hf(2)-Cd(3) bond length. There is one shorter (1.82 Å) and one longer (2.05 Å) Hf(2)-Cd(5) bond length. In the third Hf site, Hf(3) is bonded in a 3-coordinate geometry to one Hf(2), two equivalent Cd(3), and two equivalent Cd(4) atoms. There is one shorter (3.41 Å) and one longer (3.53 Å) Hf(3)-Cd(3) bond length. There is one shorter (1.75 Å) and one longer (1.99 Å) Hf(3)-Cd(4) bond length. There are five inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 2-coordinate geometry to two equivalent Hf(1) and two equivalent Cd(3) atoms. There is one shorter (3.26 Å) and one longer (3.39 Å) Cd(1)-Cd(3) bond length. In the second Cd site, Cd(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Hf(1) and two equivalent Cd(3) atoms. There is one shorter (2.24 Å) and one longer (2.43 Å) Cd(2)-Cd(3) bond length. In the third Cd site, Cd(3) is bonded in a 11-coordinate geometry to one Hf(1), two equivalent Hf(2), two equivalent Hf(3), two equivalent Cd(1), two equivalent Cd(2), and two equivalent Cd(3) atoms. Both Cd(3)-Cd(3) bond lengths are 3.09 Å. In the fourth Cd site, Cd(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hf(3) and one Cd(5) atom. The Cd(4)-Cd(5) bond length is 0.38 Å. In the fifth Cd site, Cd(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hf(2) and one Cd(4) atom.