data_Tl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.91
_cell_length_b   10.91
_cell_length_c   10.91
_cell_angle_alpha   157.11
_cell_angle_beta   155.62
_cell_angle_gamma   33.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Br
_chemical_formula_sum   'Tl4 Br2'
_cell_volume   208.5
_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  Tl2  1  0.17  0.85  0.35  1.0
  Tl  Tl3  1  0.0  0.46  0.09  1.0
  Tl  Tl4  1  0.17  0.85  0.4  1.0
  Tl  Tl5  1  0.0  0.46  0.04  1.0
  Br  Br0  1  0.0  0.15  0.85  1.0
  Br  Br1  1  0.17  0.15  0.6  1.0

data_Tl2Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.33
_cell_length_b   4.61
_cell_length_c   10.91
_cell_angle_alpha   102.19
_cell_angle_beta   101.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Tl2Br
_chemical_formula_sum   'Tl4 Br2'
_cell_volume   208.5
_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  0.4  0.01  0.6  1.0
  Tl  Tl1  2  0.45  0.07  0.65  1.0
  Br  Br2  2  0.21  0.12  0.71  1.0

Tl Tl Tl Tl Br Br
Tl Tl Tl Tl Br Br 0 2 o o o 0 5 o + o 1 3 o o o 1 4 o o - 2 5 o + o 3 4 o o - 