data_Hf3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Pd
_chemical_formula_sum   'Hf6 Pd2'
_cell_volume   161.31
_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  0.57  0.01  0.84  1.0
  Hf  Hf1  1  0.03  0.43  0.84  1.0
  Hf  Hf2  1  0.57  0.99  0.28  1.0
  Hf  Hf3  1  0.5  0.01  0.84  1.0
  Hf  Hf4  1  0.03  0.57  0.28  1.0
  Hf  Hf5  1  0.5  0.99  0.28  1.0
  Pd  Pd6  1  0.03  0.3  0.28  1.0
  Pd  Pd7  1  0.03  0.7  0.84  1.0

data_Hf3Pd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.12
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   119.51
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf3Pd
_chemical_formula_sum   'Hf6 Pd2'
_cell_volume   161.31
_cell_formula_units_Z   2
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
  Hf  Hf0  2  0.22  0.0  0.57  1.0
  Hf  Hf1  2  0.22  0.47  0.99  1.0
  Hf  Hf2  2  0.22  0.53  0.99  1.0
  Pd  Pd3  2  0.22  0.0  0.3  1.0

Hf Hf Hf Hf Hf Hf Pd Pd
Hf Hf Hf Hf Hf Hf Pd Pd 0 3 o o o 1 7 o o o 2 5 o o o 4 6 o o o 
Hf3Pd crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Hf3Pd clusters. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(3) atom. The Hf(1)-Hf(3) bond length is 0.42 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Pd(1) atom. The Hf(2)-Pd(1) bond length is 1.62 Å. In the third Hf site, Hf(3) is bonded in a 2-coordinate geometry to one Hf(1) and one Pd(1) atom. The Hf(3)-Pd(1) bond length is 2.49 Å. Pd(1) is bonded in a distorted single-bond geometry to one Hf(2) and one Hf(3) atom.