data_TlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   7.33
_cell_angle_alpha   146.62
_cell_angle_beta   138.76
_cell_angle_gamma   54.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBr
_chemical_formula_sum   'Tl2 Br2'
_cell_volume   142.12
_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  0.0  0.29  0.11  1.0
  Tl  Tl3  1  0.11  0.29  0.42  1.0
  Br  Br0  1  0.11  0.71  0.12  1.0
  Br  Br1  1  0.0  0.87  0.41  1.0

data_TlBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.21
_cell_length_b   5.17
_cell_length_c   7.33
_cell_angle_alpha   110.62
_cell_angle_beta   106.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlBr
_chemical_formula_sum   'Tl2 Br2'
_cell_volume   142.12
_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  0.5  0.34  0.4  1.0
  Br  Br1  2  0.08  0.94  0.89  1.0

Tl Tl Br Br
Tl Tl Br Br 0 1 o o o 2 3 o o o 