data_TiFePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFePb2
_chemical_formula_sum   'Ti1 Fe1 Pb2'
_cell_volume   82.11
_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
  Fe  Fe0  1  0.72  0.72  0.72  1.0
  Pb  Pb1  1  0.17  0.17  0.17  1.0
  Pb  Pb2  1  0.45  0.45  0.45  1.0

data_TiFePb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiFePb2
_chemical_formula_sum   'Ti3 Fe3 Pb6'
_cell_volume   246.33
_cell_formula_units_Z   3
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
  Fe  Fe1  3  0.0  0.0  0.28  1.0
  Pb  Pb2  3  0.0  0.0  0.55  1.0
  Pb  Pb3  3  0.0  0.0  0.83  1.0

Ti Fe Pb Pb
Ti Fe Pb Pb 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 1 - - - 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 - o o 
TiFePb2 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to four equivalent Fe(1), one Pb(1), and three equivalent Pb(2) atoms. There are three shorter (2.90 Å) and one longer (3.29 Å) Ti(1)-Fe(1) bond length. The Ti(1)-Pb(1) bond length is 2.09 Å. All Ti(1)-Pb(2) bond lengths are 3.14 Å. Fe(1) is bonded in a 11-coordinate geometry to four equivalent Ti(1), three equivalent Pb(1), and four equivalent Pb(2) atoms. All Fe(1)-Pb(1) bond lengths are 3.14 Å. There are three shorter (2.90 Å) and one longer (3.29 Å) Fe(1)-Pb(2) bond length. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a single-bond geometry to one Ti(1), three equivalent Fe(1), and four equivalent Pb(2) atoms. There are three shorter (2.90 Å) and one longer (3.29 Å) Pb(1)-Pb(2) bond length. In the second Pb site, Pb(2) is bonded in a 11-coordinate geometry to three equivalent Ti(1), four equivalent Fe(1), and four equivalent Pb(1) atoms.