data_TlNiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.75
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiBr2
_chemical_formula_sum   'Tl1 Ni1 Br2'
_cell_volume   104.48
_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  0.8  0.87  0.4  1.0
  Ni  Ni2  1  0.0  0.0  0.14  1.0
  Br  Br0  1  0.0  0.0  0.69  1.0
  Br  Br1  1  0.8  0.87  0.09  1.0

data_TlNiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.75
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiBr2
_chemical_formula_sum   'Tl1 Ni1 Br2'
_cell_volume   104.48
_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  0.8  0.87  0.4  1.0
  Ni  Ni1  1  0.0  0.0  0.14  1.0
  Br  Br2  1  0.0  0.0  0.69  1.0
  Br  Br3  1  0.8  0.87  0.09  1.0

Tl Ni Br Br
NiTlBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NiTlBr2 cluster. Ni(1) is bonded in a single-bond geometry to one Tl(1) and one Br(2) atom. The Ni(1)-Tl(1) bond length is 2.17 Å. The Ni(1)-Br(2) bond length is 0.93 Å. Tl(1) is bonded in a 3-coordinate geometry to one Ni(1), one Br(1), and one Br(2) atom. The Tl(1)-Br(1) bond length is 2.46 Å. The Tl(1)-Br(2) bond length is 2.38 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 Ni(1) and one Tl(1) atom.