data_HfCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd
_chemical_formula_sum   'Hf2 Cd2'
_cell_volume   102.65
_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  Hf2  1  0.0  0.0  0.92  1.0
  Hf  Hf3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.25  0.3  0.39  1.0
  Cd  Cd1  1  0.0  0.6  0.46  1.0

data_HfCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd
_chemical_formula_sum   'Hf2 Cd2'
_cell_volume   102.65
_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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.92  1.0
  Cd  Cd2  1  -0.0  0.6  0.46  1.0
  Cd  Cd3  1  0.25  0.3  0.39  1.0

Hf Hf Cd Cd
Hf Hf Cd Cd 0 1 o o + 1 2 o o o 2 3 o o o 
HfCd crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Hf(2), one Cd(1), and one Cd(2) atom. The Hf(1)-Hf(2) bond length is 0.45 Å. The Hf(1)-Cd(1) bond length is 3.39 Å. The Hf(1)-Cd(2) bond length is 3.25 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one Hf(1), one Cd(1), and one Cd(2) atom. The Hf(2)-Cd(1) bond length is 2.58 Å. The Hf(2)-Cd(2) bond length is 3.25 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 5-coordinate geometry to one Hf(1), one Hf(2), and three equivalent Cd(2) atoms. There are a spread of Cd(1)-Cd(2) bond distances ranging from 2.20-2.97 Å. In the second Cd site, Cd(2) is bonded in a 5-coordinate geometry to one Hf(1), one Hf(2), and three equivalent Cd(1) atoms.