data_HfCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   6.45
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd3
_chemical_formula_sum   'Hf2 Cd6'
_cell_volume   174.8
_cell_formula_units_Z   2
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  Hf6  1  0.51  0.74  0.8  1.0
  Hf  Hf7  1  0.51  0.71  0.5  1.0
  Cd  Cd0  1  0.0  0.04  0.39  1.0
  Cd  Cd1  1  0.0  0.41  0.69  1.0
  Cd  Cd2  1  0.0  0.77  0.02  1.0
  Cd  Cd3  1  0.0  0.67  0.72  1.0
  Cd  Cd4  1  0.51  0.05  0.79  1.0
  Cd  Cd5  1  0.51  0.4  0.49  1.0

data_HfCd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.02
_cell_length_b   5.4
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd3
_chemical_formula_sum   'Hf2 Cd6'
_cell_volume   174.8
_cell_formula_units_Z   2
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  0.49  0.2  0.26  1.0
  Hf  Hf1  1  0.49  0.5  0.29  1.0
  Cd  Cd2  1  0.0  0.28  0.33  1.0
  Cd  Cd3  1  0.0  0.31  0.59  1.0
  Cd  Cd4  1  0.0  0.61  0.96  1.0
  Cd  Cd5  1  0.0  0.98  0.23  1.0
  Cd  Cd6  1  0.49  0.21  0.95  1.0
  Cd  Cd7  1  0.49  0.51  0.6  1.0

Hf Hf Cd Cd Cd Cd Cd Cd
HfCd3 crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Hf(2), one Cd(5), and two equivalent Cd(4) atoms. The Hf(1)-Hf(2) bond length is 1.63 Å. The Hf(1)-Cd(5) bond length is 2.01 Å. There is one shorter (2.54 Å) and one longer (2.64 Å) Hf(1)-Cd(4) bond length. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one Hf(1), one Cd(6), two equivalent Cd(1), and two equivalent Cd(4) atoms. The Hf(2)-Cd(6) bond length is 2.01 Å. There is one shorter (3.30 Å) and one longer (3.38 Å) Hf(2)-Cd(1) bond length. There is one shorter (2.72 Å) and one longer (2.81 Å) Hf(2)-Cd(4) bond length. There are six inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 9-coordinate geometry to two equivalent Hf(2), one Cd(2), one Cd(3), one Cd(4), two equivalent Cd(5), and two equivalent Cd(6) atoms. The Cd(1)-Cd(2) bond length is 2.89 Å. The Cd(1)-Cd(3) bond length is 2.66 Å. The Cd(1)-Cd(4) bond length is 2.92 Å. There is one shorter (3.28 Å) and one longer (3.36 Å) Cd(1)-Cd(5) bond length. There is one shorter (3.42 Å) and one longer (3.50 Å) Cd(1)-Cd(6) bond length. In the second Cd site, Cd(2) is bonded in a distorted single-bond geometry to one Cd(1) and one Cd(4) atom. The Cd(2)-Cd(4) bond length is 1.72 Å. In the third Cd site, Cd(3) is bonded in a 1-coordinate geometry to one Cd(1) and one Cd(4) atom. The Cd(3)-Cd(4) bond length is 1.73 Å. In the fourth Cd site, Cd(4) is bonded in a 7-coordinate geometry to two equivalent Hf(1), two equivalent Hf(2), one Cd(1), one Cd(2), and one Cd(3) atom. In the fifth Cd site, Cd(5) is bonded in a single-bond geometry to one Hf(1) and two equivalent Cd(1) atoms. In the sixth Cd site, Cd(6) is bonded in a single-bond geometry to one Hf(2) and two equivalent Cd(1) atoms.