data_TlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   141.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBr
_chemical_formula_sum   'Tl2 Br2'
_cell_volume   137.14
_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  0.2  0.57  0.74  1.0
  Tl  Tl3  1  0.2  0.43  0.25  1.0
  Br  Br0  1  0.2  0.6  0.25  1.0
  Br  Br1  1  0.2  0.4  0.74  1.0

data_TlBr
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   4.4
_cell_length_b   4.98
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   109.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   TlBr
_chemical_formula_sum   'Tl2 Br2'
_cell_volume   137.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -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  0.43  0.25  0.43  1.0
  Br  Br1  2  0.4  0.75  0.4  1.0

Tl Tl Br Br