data_TlBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBr2
_chemical_formula_sum   'Tl2 Br4'
_cell_volume   207.76
_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  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.43  0.43  0.21  1.0
  Br  Br0  1  0.02  0.02  0.0  1.0
  Br  Br1  1  0.83  0.83  0.0  1.0
  Br  Br2  1  0.45  0.4  0.21  1.0
  Br  Br3  1  0.4  0.45  0.21  1.0

data_TlBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   9.7
_cell_length_b   9.7
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlBr2
_chemical_formula_sum   'Tl4 Br8'
_cell_volume   415.52
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.43  0.0  0.21  1.0
  Br  Br2  4  0.43  0.02  0.21  1.0
  Br  Br3  2  0.02  0.0  0.0  1.0
  Br  Br4  2  0.33  0.5  0.0  1.0

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