data_BaHfCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   4.98
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   97.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfCd2
_chemical_formula_sum   'Ba1 Hf1 Cd2'
_cell_volume   114.38
_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
  Ba  Ba0  1  0.26  0.0  0.33  1.0
  Hf  Hf3  1  0.2  0.49  0.69  1.0
  Cd  Cd1  1  0.84  0.49  0.21  1.0
  Cd  Cd2  1  0.81  0.0  0.99  1.0

data_BaHfCd2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.37
_cell_length_b   4.98
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   97.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaHfCd2
_chemical_formula_sum   'Ba1 Hf1 Cd2'
_cell_volume   114.38
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ba  Ba0  1  0.26  0.0  0.33  1.0
  Hf  Hf1  1  0.2  0.5  0.69  1.0
  Cd  Cd2  1  0.81  0.0  0.99  1.0
  Cd  Cd3  1  0.84  0.5  0.21  1.0

Ba Hf Cd Cd
BaHfCd2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent Hf(1), two equivalent Cd(2), and four equivalent Cd(1) atoms. There is one shorter (3.49 Å) and one longer (3.55 Å) Ba(1)-Hf(1) bond length. There is one shorter (2.62 Å) and one longer (3.17 Å) Ba(1)-Cd(2) bond length. There are a spread of Ba(1)-Cd(1) bond distances ranging from 2.91-3.38 Å. Hf(1) is bonded in a 9-coordinate geometry to two equivalent Ba(1), two equivalent Hf(1), one Cd(1), and four equivalent Cd(2) atoms. Both Hf(1)-Hf(1) bond lengths are 3.37 Å. The Hf(1)-Cd(1) bond length is 3.38 Å. There are a spread of Hf(1)-Cd(2) bond distances ranging from 3.56-3.72 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and one Hf(1) atom. In the second Cd site, Cd(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and four equivalent Hf(1) atoms.