data_TlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   10.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBr
_chemical_formula_sum   'Tl4 Br4'
_cell_volume   271.61
_cell_formula_units_Z   4
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  0.69  1.0
  Tl  Tl5  1  0.0  0.0  0.56  1.0
  Tl  Tl6  1  0.0  0.19  0.56  1.0
  Tl  Tl7  1  0.77  0.6  0.69  1.0
  Br  Br0  1  0.0  0.19  0.0  1.0
  Br  Br1  1  0.77  0.6  0.88  1.0
  Br  Br2  1  0.77  0.6  0.25  1.0
  Br  Br3  1  0.0  0.19  0.38  1.0

data_TlBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   10.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBr
_chemical_formula_sum   'Tl4 Br4'
_cell_volume   271.61
_cell_formula_units_Z   4
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  0.0  0.0  0.56  1.0
  Tl  Tl1  1  0.0  0.0  0.69  1.0
  Tl  Tl2  1  0.0  0.19  0.56  1.0
  Tl  Tl3  1  0.77  0.6  0.69  1.0
  Br  Br4  1  0.0  0.19  0.0  1.0
  Br  Br5  1  0.0  0.19  0.38  1.0
  Br  Br6  1  0.77  0.6  0.25  1.0
  Br  Br7  1  0.77  0.6  0.88  1.0

Tl Tl Tl Tl Br Br Br Br