data_TlReBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   7.06
_cell_angle_alpha   113.16
_cell_angle_beta   113.16
_cell_angle_gamma   33.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReBr2
_chemical_formula_sum   'Tl1 Re1 Br2'
_cell_volume   112.81
_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  Tl3  1  0.69  0.0  0.41  1.0
  Re  Re2  1  0.83  0.0  0.41  1.0
  Br  Br0  1  0.36  0.0  0.43  1.0
  Br  Br1  1  0.62  0.0  0.39  1.0

data_TlReBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.61
_cell_length_c   7.06
_cell_angle_alpha   113.16
_cell_angle_beta   90.0
_cell_angle_gamma   106.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlReBr2
_chemical_formula_sum   'Tl1 Re1 Br2'
_cell_volume   112.81
_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  Tl0  1  0.0  0.31  0.59  1.0
  Re  Re1  1  0.0  0.17  0.59  1.0
  Br  Br2  1  0.0  0.38  0.61  1.0
  Br  Br3  1  0.0  0.64  0.57  1.0

Tl Re Br Br