data_YHf2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Pb
_chemical_formula_sum   'Y1 Hf2 Pb1'
_cell_volume   101.54
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.63  0.63  0.42  1.0
  Hf  Hf1  1  0.63  0.63  0.12  1.0
  Pb  Pb2  1  0.0  0.0  0.77  1.0

data_YHf2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YHf2Pb
_chemical_formula_sum   'Y2 Hf4 Pb2'
_cell_volume   203.08
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Y  Y0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.13  0.5  0.12  1.0
  Hf  Hf2  2  0.13  0.5  0.42  1.0
  Pb  Pb3  2  0.0  0.0  0.77  1.0

Y Hf Hf Pb
YHf2Pb crystallizes in the monoclinic Cm space group. Y(1) is bonded in a 2-coordinate geometry to one Hf(2) and one Pb(1) atom. The Y(1)-Hf(2) bond length is 2.06 Å. The Y(1)-Pb(1) bond length is 2.17 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one Hf(2), four equivalent Hf(1), and one Pb(1) atom to form a mixture of distorted edge and corner-sharing HfHf5Pb octahedra. The corner-sharing octahedra are not tilted. The Hf(1)-Hf(2) bond length is 2.88 Å. All Hf(1)-Hf(1) bond lengths are 3.26 Å. The Hf(1)-Pb(1) bond length is 3.74 Å. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to one Y(1) and one Hf(1) atom. Pb(1) is bonded in a single-bond geometry to one Y(1) and one Hf(1) atom.