data_TiPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   136.72
_cell_angle_beta   136.72
_cell_angle_gamma   62.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPb3
_chemical_formula_sum   'Ti1 Pb3'
_cell_volume   106.93
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.26  0.0  0.62  1.0
  Pb  Pb1  1  0.0  0.0  0.23  1.0
  Pb  Pb2  1  0.0  0.26  0.62  1.0

data_TiPb3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   121.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiPb3
_chemical_formula_sum   'Ti2 Pb6'
_cell_volume   213.85
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Pb  Pb1  4  0.01  0.37  0.65  1.0
  Pb  Pb2  2  0.27  0.5  0.77  1.0

Ti Pb Pb Pb
TiPb3 crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a single-bond geometry to one Pb(2) and four equivalent Pb(1) atoms. The Ti(1)-Pb(2) bond length is 1.42 Å. There are two shorter (3.25 Å) and two longer (3.69 Å) Ti(1)-Pb(1) bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one Pb(1), and one Pb(2) atom. The Pb(1)-Pb(1) bond length is 1.67 Å. The Pb(1)-Pb(2) bond length is 1.62 Å. In the second Pb site, Pb(2) is bonded in a single-bond geometry to one Ti(1) and two equivalent Pb(1) atoms.