data_TlCuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   3.74
_cell_length_c   7.33
_cell_angle_alpha   90.0
_cell_angle_beta   99.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuBr2
_chemical_formula_sum   'Tl1 Cu1 Br2'
_cell_volume   117.03
_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  0.55  0.0  0.61  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.44  0.87  0.62  1.0
  Br  Br1  1  0.66  0.87  0.61  1.0

data_TlCuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.33
_cell_length_c   7.33
_cell_angle_alpha   99.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuBr2
_chemical_formula_sum   'Tl1 Cu1 Br2'
_cell_volume   117.03
_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  0.45  0.39  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.13  0.34  0.39  1.0
  Br  Br3  1  0.13  0.56  0.38  1.0

Tl Cu Br Br
CuTlBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CuTlBr2 cluster. Cu(1) is bonded in a distorted single-bond geometry to one Br(2) atom. The Cu(1)-Br(2) bond length is 3.05 Å. Tl(1) is bonded in an L-shaped geometry to one Br(1) and one Br(2) atom. The Tl(1)-Br(1) bond length is 0.67 Å. The Tl(1)-Br(2) bond length is 0.67 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Tl(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Cu(1) and one Tl(1) atom.