data_HfPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPb2
_chemical_formula_sum   'Hf2 Pb4'
_cell_volume   170.18
_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  0.2  0.2  0.2  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.5  0.5  0.5  1.0
  Pb  Pb3  1  0.5  0.3  0.3  1.0
  Pb  Pb4  1  0.3  0.5  0.3  1.0
  Pb  Pb5  1  0.3  0.3  0.5  1.0

data_HfPb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   15.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfPb2
_chemical_formula_sum   'Hf6 Pb12'
_cell_volume   510.54
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.8  1.0
  Pb  Pb2  9  0.07  0.13  0.63  1.0
  Pb  Pb3  3  0.0  0.0  0.5  1.0

Hf Hf Pb Pb Pb Pb
HfPb2 crystallizes in the trigonal R3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 7-coordinate geometry to one Hf(2), three equivalent Pb(1), and three equivalent Pb(2) atoms. The Hf(1)-Hf(2) bond length is 3.03 Å. All Hf(1)-Pb(1) bond lengths are 3.63 Å. All Hf(1)-Pb(2) bond lengths are 2.63 Å. In the second Hf site, Hf(2) is bonded in a distorted trigonal planar geometry to one Hf(1) and three equivalent Pb(2) atoms. All Hf(2)-Pb(2) bond lengths are 2.92 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Pb(2) atoms. All Pb(1)-Pb(2) bond lengths are 2.15 Å. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(2), one Pb(1), and two equivalent Pb(2) atoms. Both Pb(2)-Pb(2) bond lengths are 1.24 Å.