data_TiGePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGePb2
_chemical_formula_sum   'Ti1 Ge1 Pb2'
_cell_volume   98.67
_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
  Ge  Ge0  1  0.83  0.83  0.83  1.0
  Pb  Pb1  1  0.5  0.5  0.5  1.0
  Pb  Pb2  1  0.67  0.67  0.67  1.0

data_TiGePb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiGePb2
_chemical_formula_sum   'Ti3 Ge3 Pb6'
_cell_volume   296.02
_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
  Ge  Ge1  3  0.0  0.0  0.17  1.0
  Pb  Pb2  3  0.0  0.0  0.33  1.0
  Pb  Pb3  3  0.0  0.0  0.5  1.0

Ti Ge Pb Pb
Ti Ge Pb Pb 0 1 - - - 1 3 o o o 2 3 o o o 
TiPb2Ge crystallizes in the trigonal R3m space group. Ti(1) is bonded to three equivalent Pb(1), three equivalent Pb(2), and one Ge(1) atom to form distorted TiGePb6 trigonal pyramids that share corners with three equivalent Ge(1)TiPb4 trigonal bipyramids, corners with four equivalent Pb(2)Ti3GePb trigonal bipyramids, edges with three equivalent Pb(1)Ti3Ge3Pb trigonal pyramids, edges with six equivalent Ti(1)GePb6 trigonal pyramids, and faces with three equivalent Ge(1)TiPb4 trigonal bipyramids. All Ti(1)-Pb(1) bond lengths are 3.68 Å. All Ti(1)-Pb(2) bond lengths are 2.99 Å. The Ti(1)-Ge(1) bond length is 2.11 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent Ti(1), one Pb(2), and three equivalent Ge(1) atoms to form distorted PbTi3Ge3Pb trigonal pyramids that share corners with three equivalent Pb(2)Ti3GePb trigonal bipyramids, corners with four equivalent Ge(1)TiPb4 trigonal bipyramids, edges with three equivalent Ti(1)GePb6 trigonal pyramids, edges with six equivalent Pb(1)Ti3Ge3Pb trigonal pyramids, and faces with three equivalent Pb(2)Ti3GePb trigonal bipyramids. The Pb(1)-Pb(2) bond length is 2.11 Å. All Pb(1)-Ge(1) bond lengths are 2.99 Å. In the second Pb site, Pb(2) is bonded to three equivalent Ti(1), one Pb(1), and one Ge(1) atom to form distorted PbTi3GePb trigonal bipyramids that share corners with six equivalent Pb(2)Ti3GePb trigonal bipyramids, corners with three equivalent Pb(1)Ti3Ge3Pb trigonal pyramids, corners with four equivalent Ti(1)GePb6 trigonal pyramids, edges with three equivalent Ge(1)TiPb4 trigonal bipyramids, and faces with three equivalent Pb(1)Ti3Ge3Pb trigonal pyramids. The Pb(2)-Ge(1) bond length is 2.11 Å. Ge(1) is bonded to one Ti(1), one Pb(2), and three equivalent Pb(1) atoms to form distorted GeTiPb4 trigonal bipyramids that share corners with six equivalent Ge(1)TiPb4 trigonal bipyramids, corners with three equivalent Ti(1)GePb6 trigonal pyramids, corners with four equivalent Pb(1)Ti3Ge3Pb trigonal pyramids, edges with three equivalent Pb(2)Ti3GePb trigonal bipyramids, and faces with three equivalent Ti(1)GePb6 trigonal pyramids.