data_Ba2TlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   4.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlSi
_chemical_formula_sum   'Ba2 Tl1 Si1'
_cell_volume   148.73
_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  0.07  0.85  0.09  1.0
  Ba  Ba1  1  0.07  0.15  0.09  1.0
  Tl  Tl3  1  0.14  0.0  0.0  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_Ba2TlSi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.17
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2TlSi
_chemical_formula_sum   'Ba2 Tl1 Si1'
_cell_volume   148.85
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.09  0.15  0.07  1.0
  Tl  Tl1  1  -0.0  0.0  0.14  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

Ba Ba Tl Si
Ba Ba Tl Si 0 3 o + o 0 2 o + o 1 3 o o o 1 2 o o o 2 3 o o o 
Ba2TlSi crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one Ba2TlSi cluster. Ba(1) is bonded in a 2-coordinate geometry to one Tl(1) and one Si(1) atom. The Ba(1)-Tl(1) bond length is 1.07 Å. The Ba(1)-Si(1) bond length is 1.07 Å. Tl(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Si(1) atom. The Tl(1)-Si(1) bond length is 0.84 Å. Si(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Tl(1) atom.