data_Hf5Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56
_cell_length_b   6.28
_cell_length_c   6.21
_cell_angle_alpha   74.51
_cell_angle_beta   53.19
_cell_angle_gamma   52.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Pb3
_chemical_formula_sum   'Hf5 Pb3'
_cell_volume   184.6
_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  0.77  0.3  0.74  1.0
  Hf  Hf1  1  0.69  0.3  0.74  1.0
  Hf  Hf2  1  0.23  0.3  0.12  1.0
  Hf  Hf3  1  0.84  0.96  0.21  1.0
  Hf  Hf4  1  0.61  0.65  0.82  1.0
  Pb  Pb5  1  0.23  0.3  0.5  1.0
  Pb  Pb6  1  0.23  0.12  0.51  1.0
  Pb  Pb7  1  0.23  0.49  0.51  1.0

data_Hf5Pb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.28
_cell_angle_alpha   105.49
_cell_angle_beta   105.49
_cell_angle_gamma   117.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Pb3
_chemical_formula_sum   'Hf5 Pb3'
_cell_volume   184.6
_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  0.23  0.88  0.53  1.0
  Hf  Hf1  1  0.61  0.18  0.27  1.0
  Hf  Hf2  1  0.69  0.26  0.99  1.0
  Hf  Hf3  1  0.77  0.26  0.07  1.0
  Hf  Hf4  1  0.84  0.79  0.8  1.0
  Pb  Pb5  1  0.23  0.49  0.35  1.0
  Pb  Pb6  1  0.23  0.49  0.72  1.0
  Pb  Pb7  1  0.23  0.5  0.53  1.0

Hf Hf Hf Hf Hf Pb Pb Pb
Hf Hf Hf Hf Hf Pb Pb Pb 0 1 o o o 0 3 o - + 0 4 o o o 1 2 o o + 1 3 o - + 1 3 o - o 1 4 o o o 2 6 o o o 2 5 o o o 2 3 - o o 3 4 o o o 3 4 + o - 3 7 o + o 3 7 + o o 3 6 o + o 3 6 + + - 3 5 o + o 5 6 o o o 5 7 o o o 
Hf5Pb3 crystallizes in the triclinic P1 space group. There are five inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Hf(2), one Hf(4), one Hf(5), and one Pb(2) atom. The Hf(1)-Hf(2) bond length is 0.62 Å. The Hf(1)-Hf(4) bond length is 3.24 Å. The Hf(1)-Hf(5) bond length is 1.77 Å. The Hf(1)-Pb(2) bond length is 2.33 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Hf(1) and one Hf(4) atom. The Hf(2)-Hf(4) bond length is 3.64 Å. In the third Hf site, Hf(3) is bonded in a 2-coordinate geometry to one Hf(4), one Pb(1), and one Pb(2) atom. The Hf(3)-Hf(4) bond length is 3.20 Å. The Hf(3)-Pb(1) bond length is 2.33 Å. The Hf(3)-Pb(2) bond length is 2.39 Å. In the fourth Hf site, Hf(4) is bonded in a 10-coordinate geometry to one Hf(1), one Hf(2), one Hf(3), two equivalent Hf(5), one Pb(1), two equivalent Pb(2), and two equivalent Pb(3) atoms. There is one shorter (3.65 Å) and one longer (3.93 Å) Hf(4)-Hf(5) bond length. The Hf(4)-Pb(1) bond length is 3.04 Å. There is one shorter (3.30 Å) and one longer (3.81 Å) Hf(4)-Pb(2) bond length. There is one shorter (3.19 Å) and one longer (3.71 Å) Hf(4)-Pb(3) bond length. In the fifth Hf site, Hf(5) is bonded in a 1-coordinate geometry to one Hf(1) and two equivalent Hf(4) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one Hf(3), one Hf(4), one Pb(2), and one Pb(3) atom. The Pb(1)-Pb(2) bond length is 1.14 Å. The Pb(1)-Pb(3) bond length is 1.18 Å. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(3), two equivalent Hf(4), and one Pb(1) atom. In the third Pb site, Pb(3) is bonded in a distorted single-bond geometry to two equivalent Hf(4) and one Pb(1) atom.