data_ZrTi2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Pb
_chemical_formula_sum   'Zr1 Ti2 Pb1'
_cell_volume   84.56
_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  0.6  1.0
  Ti  Ti1  1  0.0  0.0  0.5  1.0
  Ti  Ti2  1  0.14  0.0  0.66  1.0
  Pb  Pb0  1  0.14  0.0  0.07  1.0

data_ZrTi2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Pb
_chemical_formula_sum   'Zr1 Ti2 Pb1'
_cell_volume   84.56
_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  0.6  1.0
  Ti  Ti1  1  0.0  0.0  0.5  1.0
  Ti  Ti2  1  0.14  0.0  0.66  1.0
  Pb  Pb3  1  0.14  0.0  0.07  1.0

Zr Ti Ti Pb
Zr Ti Ti Pb 0 1 o o o 0 2 o o o 2 3 o o + 3 3 o + o 3 3 + o o 
ZrTi2Pb crystallizes in the triclinic P1 space group. Zr(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. The Zr(1)-Ti(1) bond length is 0.80 Å. The Zr(1)-Ti(2) bond length is 0.74 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Zr(1) and one Pb(1) atom. The Ti(1)-Pb(1) bond length is 3.79 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Zr(1) and one Pb(1) atom. The Ti(2)-Pb(1) bond length is 3.56 Å. Pb(1) is bonded to one Ti(1), one Ti(2), and four equivalent Pb(1) atoms to form a mixture of distorted edge and corner-sharing PbTi2Pb4 octahedra. The corner-sharing octahedra are not tilted. All Pb(1)-Pb(1) bond lengths are 3.11 Å.