data_BaTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl2Ir
_chemical_formula_sum   'Ba1 Tl2 Ir1'
_cell_volume   111.52
_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  0.37  1.0
  Tl  Tl2  1  0.0  0.0  0.66  1.0
  Tl  Tl3  1  0.86  0.86  0.6  1.0
  Ir  Ir1  1  0.86  0.86  0.48  1.0

data_BaTl2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTl2Ir
_chemical_formula_sum   'Ba2 Tl4 Ir2'
_cell_volume   223.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.37  1.0
  Tl  Tl1  2  0.0  0.0  0.66  1.0
  Tl  Tl2  2  0.36  0.5  0.6  1.0
  Ir  Ir3  2  0.36  0.5  0.48  1.0

Ba Tl Tl Ir
Ba Tl Tl Ir 0 3 - - o 1 2 - - o 2 3 o o o 
BaIrTl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaIrTl2 clusters. Ba(1) is bonded in a single-bond geometry to one Ir(1) atom. The Ba(1)-Ir(1) bond length is 1.16 Å. Ir(1) is bonded in a bent 150 degrees geometry to one Ba(1) and one Tl(2) atom. The Ir(1)-Tl(2) bond length is 0.94 Å. 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 0.89 Å. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Ir(1) and one Tl(1) atom.