data_Tl2ReBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2ReBr
_chemical_formula_sum   'Tl2 Re1 Br1'
_cell_volume   93.36
_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  0.71  0.71  0.66  1.0
  Tl  Tl3  1  0.71  0.71  0.37  1.0
  Re  Re1  1  0.0  0.0  0.01  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Tl2ReBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2ReBr
_chemical_formula_sum   'Tl4 Re2 Br2'
_cell_volume   186.72
_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  0.21  0.5  0.37  1.0
  Tl  Tl1  2  0.21  0.5  0.66  1.0
  Re  Re2  2  0.0  0.0  0.01  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Tl Tl Re Br
ReTl2Br crystallizes in the monoclinic Cm space group. Re(1) is bonded in a single-bond geometry to one Tl(2) and one Br(1) atom. The Re(1)-Tl(2) bond length is 3.18 Å. The Re(1)-Br(1) bond length is 0.11 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one Tl(2) and one Br(1) atom. The Tl(1)-Tl(2) bond length is 2.34 Å. The Tl(1)-Br(1) bond length is 3.08 Å. In the second Tl site, Tl(2) is bonded in a distorted bent 150 degrees geometry to one Re(1), one Tl(1), and four equivalent Tl(2) atoms. All Tl(2)-Tl(2) bond lengths are 3.41 Å. Br(1) is bonded in a single-bond geometry to one Re(1) and one Tl(1) atom.