data_ZrAlPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlPb2
_chemical_formula_sum   'Zr1 Al1 Pb2'
_cell_volume   100.04
_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
  Zr  Zr3  1  0.0  0.0  0.75  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.08  0.0  0.4  1.0
  Pb  Pb2  1  0.08  0.0  0.1  1.0

data_ZrAlPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlPb2
_chemical_formula_sum   'Zr1 Al1 Pb2'
_cell_volume   100.04
_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
  Zr  Zr0  1  0.0  0.0  0.75  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.08  0.0  0.1  1.0
  Pb  Pb3  1  0.08  0.0  0.4  1.0

Zr Al Pb Pb
ZrAlPb2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a distorted linear geometry to one Al(1) and one Pb(1) atom. The Zr(1)-Al(1) bond length is 2.36 Å. The Zr(1)-Pb(1) bond length is 3.35 Å. Al(1) is bonded in a single-bond geometry to one Zr(1) and one Pb(2) atom. The Al(1)-Pb(2) bond length is 1.01 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one Zr(1), one Pb(2), and four equivalent Pb(1) atoms to form a mixture of distorted corner and edge-sharing PbZrPb5 octahedra. The corner-sharing octahedra are not tilted. The Pb(1)-Pb(2) bond length is 2.82 Å. All Pb(1)-Pb(1) bond lengths are 3.28 Å. In the second Pb site, Pb(2) is bonded in a single-bond geometry to one Al(1) and one Pb(1) atom.