data_MnTl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   3.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Br
_chemical_formula_sum   'Mn1 Tl2 Br1'
_cell_volume   106.25
_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
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.9  0.01  0.74  1.0
  Tl  Tl3  1  0.9  0.99  0.74  1.0
  Br  Br0  1  0.81  0.0  0.0  1.0

data_MnTl2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   93.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Br
_chemical_formula_sum   'Mn1 Tl2 Br1'
_cell_volume   106.25
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.74  0.9  0.01  1.0
  Tl  Tl2  1  0.74  0.9  0.99  1.0
  Br  Br3  1  0.0  0.81  0.0  1.0

Mn Tl Tl Br
Mn Tl Tl Br 0 2 - - - 0 1 - o - 0 3 - o o 1 2 o - o 1 3 o o + 2 3 o + + 
(Tl)2MnBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MnBr cluster and one Tl cluster. In the MnBr cluster, Mn(1) is bonded in a single-bond geometry to one Br(1) atom. The Mn(1)-Br(1) bond length is 1.06 Å. Br(1) is bonded in a distorted single-bond geometry to one Mn(1) atom. In the Tl cluster, there are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Tl(2) atom. The Tl(1)-Tl(2) bond length is 0.11 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Tl(1) atom.