data_HfSn2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   9.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSn2Pb
_chemical_formula_sum   'Hf1 Sn2 Pb1'
_cell_volume   102.95
_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
  Sn  Sn2  1  0.13  0.0  0.35  1.0
  Sn  Sn3  1  0.13  0.0  0.1  1.0
  Pb  Pb1  1  0.0  0.0  0.73  1.0

data_HfSn2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   9.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSn2Pb
_chemical_formula_sum   'Hf1 Sn2 Pb1'
_cell_volume   102.95
_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
  Sn  Sn1  1  0.13  0.0  0.1  1.0
  Sn  Sn2  1  0.13  0.0  0.35  1.0
  Pb  Pb3  1  0.0  0.0  0.73  1.0

Hf Sn Sn Pb
Hf Sn Sn Pb 0 2 o o o 0 3 o o - 1 2 o o o 3 3 o + o 3 3 + o o 
HfPbSn2 crystallizes in the triclinic P1 space group. Hf(1) is bonded in a distorted single-bond geometry to one Pb(1) and one Sn(2) atom. The Hf(1)-Pb(1) bond length is 2.56 Å. The Hf(1)-Sn(2) bond length is 1.07 Å. Pb(1) is bonded in a single-bond geometry to one Hf(1) and one Sn(1) atom. The Pb(1)-Sn(1) bond length is 3.57 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one Pb(1), one Sn(2), and four equivalent Sn(1) atoms to form a mixture of distorted corner and edge-sharing SnSn5Pb octahedra. The corner-sharing octahedra are not tilted. The Sn(1)-Sn(2) bond length is 2.37 Å. All Sn(1)-Sn(1) bond lengths are 3.33 Å. In the second Sn site, Sn(2) is bonded in a single-bond geometry to one Hf(1) and one Sn(1) atom.