data_Ba2TlTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlTe
_chemical_formula_sum   'Ba2 Tl1 Te1'
_cell_volume   182.42
_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  0.57  1.0
  Ba  Ba1  1  0.53  0.53  0.0  1.0
  Tl  Tl3  1  0.53  0.53  0.57  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0

data_Ba2TlTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TlTe
_chemical_formula_sum   'Ba4 Tl2 Te2'
_cell_volume   364.84
_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  0.57  1.0
  Ba  Ba1  2  0.03  0.5  0.0  1.0
  Tl  Tl2  2  0.03  0.5  0.57  1.0
  Te  Te3  2  0.0  0.0  0.0  1.0

Ba Ba Tl Te
Ba2TlTe is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Tl(1) and two equivalent Te(1) atoms to form BaTl4Te2 octahedra that share corners with six equivalent Ba(1)Tl4Te2 octahedra, edges with four equivalent Ba(1)Tl4Te2 octahedra, and edges with eight equivalent Ba(2)Tl2Te4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are a spread of Ba(1)-Tl(1) bond distances ranging from 3.38-3.76 Å. There is one shorter (3.06 Å) and one longer (4.09 Å) Ba(1)-Te(1) bond length. In the second Ba site, Ba(2) is bonded to two equivalent Tl(1) and four equivalent Te(1) atoms to form BaTl2Te4 octahedra that share corners with six equivalent Ba(2)Tl2Te4 octahedra, edges with four equivalent Ba(2)Tl2Te4 octahedra, and edges with eight equivalent Ba(1)Tl4Te2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There is one shorter (3.06 Å) and one longer (4.09 Å) Ba(2)-Tl(1) bond length. There are a spread of Ba(2)-Te(1) bond distances ranging from 3.38-3.76 Å. Tl(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form TlBa6 octahedra that share corners with six equivalent Tl(1)Ba6 octahedra, edges with four equivalent Tl(1)Ba6 octahedra, and edges with eight equivalent Te(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Te(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form TeBa6 octahedra that share corners with six equivalent Te(1)Ba6 octahedra, edges with four equivalent Te(1)Ba6 octahedra, and edges with eight equivalent Tl(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°.