data_TiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPb
_chemical_formula_sum   'Ti2 Pb2'
_cell_volume   97.28
_cell_formula_units_Z   2
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  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.83  0.83  0.83  1.0
  Pb  Pb0  1  0.65  0.65  0.65  1.0
  Pb  Pb1  1  0.48  0.48  0.48  1.0

data_TiPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiPb
_chemical_formula_sum   'Ti6 Pb6'
_cell_volume   291.83
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.17  1.0
  Pb  Pb2  3  0.0  0.0  0.35  1.0
  Pb  Pb3  3  0.0  0.0  0.52  1.0

Ti Ti Pb Pb
PbTi crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to one Ti(2), three equivalent Pb(1), and three equivalent Pb(2) atoms. The Ti(1)-Ti(2) bond length is 2.21 Å. All Ti(1)-Pb(1) bond lengths are 2.99 Å. All Ti(1)-Pb(2) bond lengths are 3.48 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ti(1), one Pb(1), and three equivalent Pb(2) atoms. The Ti(2)-Pb(1) bond length is 2.21 Å. All Ti(2)-Pb(2) bond lengths are 2.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted single-bond geometry to one Ti(2), three equivalent Ti(1), and one Pb(2) atom. The Pb(1)-Pb(2) bond length is 2.21 Å. In the second Pb site, Pb(2) is bonded in a 7-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), and one Pb(1) atom.