data_Ba2TlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   7.05
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlBr
_chemical_formula_sum   'Ba2 Tl1 Br1'
_cell_volume   172.09
_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
  Ba  Ba0  1  0.68  0.0  0.03  1.0
  Ba  Ba1  1  0.0  0.52  0.68  1.0
  Tl  Tl3  1  0.68  0.52  0.93  1.0
  Br  Br2  1  0.0  0.0  0.74  1.0

data_Ba2TlBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   5.36
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlBr
_chemical_formula_sum   'Ba2 Tl1 Br1'
_cell_volume   172.09
_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
  Ba  Ba0  1  0.03  0.68  0.0  1.0
  Ba  Ba1  1  0.68  0.0  0.52  1.0
  Tl  Tl2  1  0.93  0.68  0.52  1.0
  Br  Br3  1  0.74  0.0  0.0  1.0

Ba Ba Tl Br
Ba Ba Tl Br 0 3 + o - 1 2 - o o 
Ba2TlBr crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Br(1) atom. The Ba(1)-Br(1) bond length is 2.15 Å. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to three equivalent Tl(1) and two equivalent Br(1) atoms. There is one shorter (2.06 Å) and two longer (3.82 Å) Ba(2)-Tl(1) bond lengths. There is one shorter (3.36 Å) and one longer (3.71 Å) Ba(2)-Br(1) bond length. Tl(1) is bonded in a distorted single-bond geometry to three equivalent Ba(2) atoms. Br(1) is bonded in a distorted single-bond geometry to one Ba(1) and two equivalent Ba(2) atoms.