data_TlB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   4.84
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB3
_chemical_formula_sum   'Tl4 B12'
_cell_volume   267.26
_cell_formula_units_Z   4
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  Tl12  1  0.38  0.21  0.09  1.0
  Tl  Tl13  1  0.03  0.63  0.04  1.0
  Tl  Tl14  1  0.78  0.21  0.05  1.0
  Tl  Tl15  1  0.44  0.63  0.01  1.0
  B  B0  1  0.69  0.21  0.75  1.0
  B  B1  1  0.72  0.63  0.7  1.0
  B  B2  1  0.1  0.21  0.4  1.0
  B  B3  1  0.13  0.63  0.35  1.0
  B  B4  1  0.04  0.43  0.48  1.0
  B  B5  1  0.19  0.41  0.43  1.0
  B  B6  1  0.63  0.83  0.66  1.0
  B  B7  1  0.78  0.01  0.61  1.0
  B  B8  1  0.78  0.41  0.61  1.0
  B  B9  1  0.63  0.43  0.66  1.0
  B  B10  1  0.19  0.01  0.43  1.0
  B  B11  1  0.04  0.83  0.48  1.0

data_TlB3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.84
_cell_length_b   6.82
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlB3
_chemical_formula_sum   'Tl4 B12'
_cell_volume   267.26
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Tl0  2  0.29  0.88  0.51  1.0
  Tl  Tl1  2  0.29  0.47  0.54  1.0
  B  B2  2  0.09  0.28  0.89  1.0
  B  B3  2  0.09  0.87  0.07  1.0
  B  B4  2  0.29  0.19  0.85  1.0
  B  B5  2  0.29  0.78  0.2  1.0
  B  B6  2  0.49  0.87  0.07  1.0
  B  B7  2  0.49  0.28  0.89  1.0

Tl Tl Tl Tl B B B B B B B B B B B B
Tl Tl Tl Tl B B B B B B B B B B B B 0 3 o o o 0 1 o o o 0 2 o o o 1 2 - o o 1 3 o o o 1 7 o o o 2 3 o o o 2 4 o o - 4 13 o o o 4 11 o o o 4 12 o o o 5 13 o o o 5 10 o o o 5 12 o o o 6 8 o o o 6 14 o o o 6 9 o o o 7 8 o o o 7 15 o o o 7 9 o o o 8 9 o o o 10 11 o + o 12 13 o o o 14 15 o - o 