data_BaNaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaTl2
_chemical_formula_sum   'Ba1 Na1 Tl2'
_cell_volume   145.11
_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  0.15  0.15  0.72  1.0
  Na  Na1  1  0.0  0.0  0.39  1.0
  Tl  Tl2  1  0.15  0.15  0.8  1.0
  Tl  Tl3  1  0.0  0.0  0.75  1.0

data_BaNaTl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNaTl2
_chemical_formula_sum   'Ba2 Na2 Tl4'
_cell_volume   290.22
_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  0.15  0.0  0.72  1.0
  Na  Na1  2  0.0  0.0  0.39  1.0
  Tl  Tl2  2  0.0  0.0  0.75  1.0
  Tl  Tl3  2  0.15  0.0  0.8  1.0

Ba Na Tl Tl
NaBaTl2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NaBaTl2 clusters. Na(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Tl(2) atom. The Na(1)-Ba(1) bond length is 2.79 Å. The Na(1)-Tl(2) bond length is 2.84 Å. Ba(1) is bonded in a 2-coordinate geometry to one Na(1), one Tl(1), and one Tl(2) atom. The Ba(1)-Tl(1) bond length is 0.58 Å. The Ba(1)-Tl(2) bond length is 0.92 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Ba(1) atom. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Na(1) and one Ba(1) atom.