data_Tl3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45
_cell_length_b   8.45
_cell_length_c   8.45
_cell_angle_alpha   52.03
_cell_angle_beta   52.03
_cell_angle_gamma   52.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Br2
_chemical_formula_sum   'Tl6 Br4'
_cell_volume   346.73
_cell_formula_units_Z   2
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  Tl4  1  0.7  0.7  0.75  1.0
  Tl  Tl5  1  0.41  0.16  0.75  1.0
  Tl  Tl6  1  0.89  0.14  0.75  1.0
  Tl  Tl7  1  0.11  0.86  0.11  1.0
  Tl  Tl8  1  0.59  0.84  0.11  1.0
  Tl  Tl9  1  0.3  0.3  0.11  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.78  1.0
  Br  Br2  1  0.0  0.0  0.07  1.0
  Br  Br3  1  0.0  0.0  0.86  1.0

data_Tl3Br2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   8.45
_cell_angle_alpha   63.98
_cell_angle_beta   63.98
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Tl3Br2
_chemical_formula_sum   'Tl6 Br4'
_cell_volume   346.73
_cell_formula_units_Z   2
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  0.14  0.82  0.65  1.0
  Tl  Tl1  2  0.16  0.82  0.11  1.0
  Tl  Tl2  2  0.3  0.18  0.72  1.0
  Br  Br3  2  0.0  0.07  0.43  1.0
  Br  Br4  2  0.0  0.14  0.36  1.0

Tl Tl Tl Tl Tl Tl Br Br Br Br
Tl Tl Tl Tl Tl Tl Br Br Br Br 0 2 o o o 0 1 o + o 0 4 o o + 0 3 o o + 1 8 o o + 1 6 o o + 1 3 o - + 1 5 o o + 1 4 o - + 2 7 + o o 2 4 o - + 2 5 o o + 3 8 o + o 3 5 o o o 4 5 o + o 4 9 + + - 4 7 + + - 6 8 o o o 7 9 o o o 