data_Ba2ThPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ThPb
_chemical_formula_sum   'Ba2 Th1 Pb1'
_cell_volume   163.33
_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
  Ba  Ba0  1  0.17  0.17  0.17  1.0
  Ba  Ba1  1  0.51  0.51  0.51  1.0
  Th  Th3  1  0.34  0.34  0.34  1.0
  Pb  Pb2  1  0.0  0.0  0.0  1.0

data_Ba2ThPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   15.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2ThPb
_chemical_formula_sum   'Ba6 Th3 Pb3'
_cell_volume   489.98
_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
  Ba  Ba0  3  0.0  0.0  0.49  1.0
  Ba  Ba1  3  0.0  0.0  0.83  1.0
  Th  Th2  3  0.0  0.0  0.66  1.0
  Pb  Pb3  3  0.0  0.0  0.0  1.0

Ba Ba Th Pb
Ba2ThPb crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a linear geometry to one Th(1) and one Pb(1) atom. The Ba(1)-Th(1) bond length is 2.54 Å. The Ba(1)-Pb(1) bond length is 2.54 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Th(1) atom. The Ba(2)-Th(1) bond length is 2.54 Å. Th(1) is bonded to one Ba(1), one Ba(2), and three equivalent Pb(1) atoms to form distorted corner-sharing ThBa2Pb3 trigonal bipyramids. All Th(1)-Pb(1) bond lengths are 3.54 Å. Pb(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Th(1) atoms.