data_TlB4Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB4Pb
_chemical_formula_sum   'Tl1 B4 Pb1'
_cell_volume   91.95
_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
  Tl  Tl5  1  0.0  0.0  0.0  1.0
  B  B0  1  0.51  0.51  0.65  1.0
  B  B1  1  0.51  0.65  0.51  1.0
  B  B2  1  0.65  0.51  0.51  1.0
  B  B3  1  0.65  0.65  0.65  1.0
  Pb  Pb4  1  0.37  0.37  0.37  1.0

data_TlB4Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlB4Pb
_chemical_formula_sum   'Tl3 B12 Pb3'
_cell_volume   275.84
_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
  Tl  Tl0  3  0.0  0.0  0.0  1.0
  B  B1  9  0.05  0.09  0.44  1.0
  B  B2  3  0.0  0.0  0.35  1.0
  Pb  Pb3  3  0.0  0.0  0.63  1.0

Tl B B B B Pb
Tl B B B B Pb 0 4 - - o 0 4 - o - 0 4 o - - 0 3 - - o 0 3 - o - 0 2 - - o 0 2 o - - 0 1 - o - 0 1 o - - 0 5 - o o 0 5 o - o 0 5 o o - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
TlB4Pb crystallizes in the trigonal R3m space group. Tl(1) is bonded in a distorted hexagonal planar geometry to three equivalent B(2) and three equivalent Pb(1) atoms. All Tl(1)-B(2) bond lengths are 2.93 Å. All Tl(1)-Pb(1) bond lengths are 2.97 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 2-coordinate geometry to one B(2), two equivalent B(1), and one Pb(1) atom. The B(1)-B(2) bond length is 1.19 Å. Both B(1)-B(1) bond lengths are 0.69 Å. The B(1)-Pb(1) bond length is 2.34 Å. In the second B site, B(2) is bonded in a 3-coordinate geometry to three equivalent Tl(1) and three equivalent B(1) atoms. Pb(1) is bonded in a 6-coordinate geometry to three equivalent Tl(1) and three equivalent B(1) atoms.