data_Hf2SiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2SiPd
_chemical_formula_sum   'Hf2 Si1 Pd1'
_cell_volume   70.11
_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  0.04  0.0  0.87  1.0
  Hf  Hf1  1  0.04  0.0  0.85  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.86  1.0

data_Hf2SiPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2SiPd
_chemical_formula_sum   'Hf2 Si1 Pd1'
_cell_volume   70.11
_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  0.04  0.0  0.85  1.0
  Hf  Hf1  1  0.04  0.0  0.87  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.86  1.0

Hf Hf Si Pd
Hf2PdSi is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Hf2PdSi cluster. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(2), one Pd(1), and one Si(1) atom. The Hf(1)-Hf(2) bond length is 0.11 Å. The Hf(1)-Pd(1) bond length is 0.14 Å. The Hf(1)-Si(1) bond length is 1.03 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to one Hf(1) and one Pd(1) atom. The Hf(2)-Pd(1) bond length is 0.14 Å. Pd(1) is bonded in a single-bond geometry to one Hf(1) and one Hf(2) atom. Si(1) is bonded in a distorted single-bond geometry to one Hf(1) atom.