data_Ba2TlSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlSb
_chemical_formula_sum   'Ba2 Tl1 Sb1'
_cell_volume   177.09
_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  0.0  0.0  0.64  1.0
  Ba  Ba1  1  0.48  0.48  0.4  1.0
  Tl  Tl3  1  0.48  0.48  0.76  1.0
  Sb  Sb2  1  0.0  0.0  0.17  1.0

data_Ba2TlSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TlSb
_chemical_formula_sum   'Ba4 Tl2 Sb2'
_cell_volume   354.18
_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  0.64  1.0
  Ba  Ba1  2  0.48  0.0  0.4  1.0
  Tl  Tl2  2  0.48  0.0  0.76  1.0
  Sb  Sb3  2  0.0  0.0  0.17  1.0

Ba Ba Tl Sb
Ba Ba Tl Sb 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 o o o 0 3 o o + 1 2 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 
Ba2TlSb crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to four equivalent Tl(1) and two equivalent Sb(1) atoms. There are a spread of Ba(1)-Tl(1) bond distances ranging from 3.48-3.73 Å. There is one shorter (3.38 Å) and one longer (3.81 Å) Ba(1)-Sb(1) bond length. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Tl(1) and four equivalent Sb(1) atoms. The Ba(2)-Tl(1) bond length is 2.55 Å. There are a spread of Ba(2)-Sb(1) bond distances ranging from 3.77-4.00 Å. Tl(1) is bonded in a distorted single-bond geometry to one Ba(2) and four equivalent Ba(1) atoms. Sb(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1) and four equivalent Ba(2) atoms.