data_Ba2TlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   5.21
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlCl
_chemical_formula_sum   'Ba2 Tl1 Cl1'
_cell_volume   165.58
_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  0.0  0.0  0.48  1.0
  Ba  Ba1  1  0.28  0.61  0.0  1.0
  Tl  Tl3  1  0.28  0.61  0.48  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ba2TlCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   5.21
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlCl
_chemical_formula_sum   'Ba2 Tl1 Cl1'
_cell_volume   165.58
_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  0.0  0.0  0.48  1.0
  Ba  Ba1  1  0.28  0.61  0.0  1.0
  Tl  Tl2  1  0.28  0.61  0.48  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ba Ba Tl Cl
Ba Ba Tl Cl 0 2 o - o 1 3 o + o 
Ba2TlCl crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to three equivalent Tl(1) and two equivalent Cl(1) atoms. There are a spread of Ba(1)-Tl(1) bond distances ranging from 2.41-3.87 Å. There is one shorter (3.35 Å) and one longer (3.61 Å) Ba(1)-Cl(1) bond length. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to two equivalent Tl(1) and one Cl(1) atom. There is one shorter (3.35 Å) and one longer (3.61 Å) Ba(2)-Tl(1) bond length. The Ba(2)-Cl(1) bond length is 2.41 Å. Tl(1) is bonded in a 5-coordinate geometry to two equivalent Ba(2) and three equivalent Ba(1) atoms. Cl(1) is bonded in a 1-coordinate geometry to one Ba(2) and two equivalent Ba(1) atoms.