data_TlB7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB7
_chemical_formula_sum   'Tl1 B7'
_cell_volume   76.92
_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  Tl7  1  0.38  0.38  0.38  1.0
  B  B0  1  0.69  0.0  0.69  1.0
  B  B1  1  0.0  0.69  0.69  1.0
  B  B2  1  0.69  0.69  0.38  1.0
  B  B3  1  0.69  0.38  0.69  1.0
  B  B4  1  0.38  0.69  0.69  1.0
  B  B5  1  0.69  0.69  0.0  1.0
  B  B6  1  0.0  0.0  0.0  1.0

data_TlB7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlB7
_chemical_formula_sum   'Tl3 B21'
_cell_volume   230.77
_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  0.62  1.0
  B  B1  9  0.1  0.21  0.21  1.0
  B  B2  9  0.21  0.1  0.42  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Tl B B B B B B B
Tl B B B B B B B 0 2 o o o 0 1 o o o 0 6 o o o 0 5 o o o 0 4 o o o 0 3 o o o 1 6 o - + 1 2 + - o 1 7 + o + 2 6 - o + 2 7 o + + 3 4 o o o 3 5 o o o 3 7 + + o 4 5 o o o 4 7 + o + 5 7 o + + 6 7 + + o 
TlB7 crystallizes in the trigonal R3m space group. Tl(1) is bonded in a 3-coordinate geometry to three equivalent B(1) and three equivalent B(3) atoms. All Tl(1)-B(1) bond lengths are 2.13 Å. All Tl(1)-B(3) bond lengths are 2.80 Å. There are three inequivalent B sites. In the first B site, B(3) is bonded in a distorted hexagonal planar geometry to three equivalent Tl(1) and three equivalent B(2) atoms. All B(3)-B(2) bond lengths are 2.13 Å. In the second B site, B(1) is bonded in a 4-coordinate geometry to one Tl(1), one B(2), and two equivalent B(1) atoms. The B(1)-B(2) bond length is 1.79 Å. Both B(1)-B(1) bond lengths are 1.49 Å. In the third B site, B(2) is bonded in a 4-coordinate geometry to one B(1), one B(3), and two equivalent B(2) atoms. Both B(2)-B(2) bond lengths are 1.49 Å.