data_TlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   140.5
_cell_angle_beta   140.5
_cell_angle_gamma   57.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBr
_chemical_formula_sum   'Tl2 Br2'
_cell_volume   134.29
_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  0.35  0.0  0.05  1.0
  Tl  Tl3  1  0.0  0.0  0.1  1.0
  Br  Br0  1  0.0  0.35  0.05  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_TlBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   6.94
_cell_angle_alpha   109.75
_cell_angle_beta   109.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBr
_chemical_formula_sum   'Tl2 Br2'
_cell_volume   134.29
_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  Tl0  1  0.05  0.7  0.7  1.0
  Tl  Tl1  1  0.1  0.1  0.1  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.7  0.05  0.7  1.0

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