data_TlReBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39
_cell_length_b   8.07
_cell_length_c   3.17
_cell_angle_alpha   84.71
_cell_angle_beta   73.23
_cell_angle_gamma   22.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReBr
_chemical_formula_sum   'Tl1 Re1 Br1'
_cell_volume   67.28
_cell_formula_units_Z   1
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  0.53  0.77  0.04  1.0
  Re  Re1  1  0.53  0.77  0.36  1.0
  Br  Br0  1  0.53  0.77  0.45  1.0

data_TlReBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.07
_cell_length_b   15.84
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   118.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlReBr
_chemical_formula_sum   'Tl2 Re2 Br2'
_cell_volume   134.56
_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+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  0.04  0.0  0.57  1.0
  Re  Re1  2  0.36  0.0  0.89  1.0
  Br  Br2  2  0.45  0.0  0.98  1.0

Tl Re Br