data_HfPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   116.89
_cell_angle_beta   116.89
_cell_angle_gamma   116.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPb3
_chemical_formula_sum   'Hf1 Pb3'
_cell_volume   109.84
_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  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.33  0.46  0.12  1.0
  Pb  Pb2  1  0.0  0.08  0.12  1.0
  Pb  Pb3  1  0.67  0.46  0.12  1.0

data_HfPb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   116.89
_cell_angle_beta   100.28
_cell_angle_gamma   100.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPb3
_chemical_formula_sum   'Hf1 Pb3'
_cell_volume   109.84
_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  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.12  0.45  0.65  1.0
  Pb  Pb2  1  0.12  0.78  0.65  1.0
  Pb  Pb3  1  0.12  0.12  0.04  1.0

Hf Pb Pb Pb
HfPb3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one HfPb3 cluster. Hf(1) is bonded in a distorted single-bond geometry to one Pb(1) and one Pb(2) atom. The Hf(1)-Pb(1) bond length is 2.12 Å. The Hf(1)-Pb(2) bond length is 0.67 Å. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted single-bond geometry to one Hf(1) and one Pb(3) atom. The Pb(1)-Pb(3) bond length is 2.07 Å. In the second Pb site, Pb(2) is bonded in a single-bond geometry to one Hf(1) atom. In the third Pb site, Pb(3) is bonded in a distorted single-bond geometry to one Pb(1) atom.