data_Tl2SnTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   5.85
_cell_angle_alpha   97.79
_cell_angle_beta   97.79
_cell_angle_gamma   31.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SnTe
_chemical_formula_sum   'Tl2 Sn1 Te1'
_cell_volume   122.71
_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
  Tl  Tl2  1  0.46  0.0  0.33  1.0
  Tl  Tl3  1  0.96  0.0  0.46  1.0
  Sn  Sn0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.71  0.0  0.89  1.0

data_Tl2SnTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.85
_cell_length_c   6.36
_cell_angle_alpha   97.79
_cell_angle_beta   105.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SnTe
_chemical_formula_sum   'Tl2 Sn1 Te1'
_cell_volume   122.71
_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
  Tl  Tl0  1  0.0  0.33  0.46  1.0
  Tl  Tl1  1  0.0  0.46  0.96  1.0
  Sn  Sn2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.89  0.71  1.0

Tl Tl Sn Te
Tl Tl Sn Te 0 2 o o o 0 0 + - o 0 1 - o o 0 1 o o o 0 3 o o - 0 3 o o o 1 3 o o - 1 3 o o o 1 1 + - o 1 2 + o o 1 2 + o + 2 3 - o - 
Tl2SnTe crystallizes in the triclinic P1 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 7-coordinate geometry to two equivalent Tl(1), two equivalent Tl(2), one Sn(1), and two equivalent Te(1) atoms. Both Tl(1)-Tl(1) bond lengths are 3.46 Å. There is one shorter (3.20 Å) and one longer (3.34 Å) Tl(1)-Tl(2) bond length. The Tl(1)-Sn(1) bond length is 3.26 Å. There is one shorter (3.19 Å) and one longer (3.47 Å) Tl(1)-Te(1) bond length. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to two equivalent Tl(1) and two equivalent Sn(1) atoms. There is one shorter (2.73 Å) and one longer (3.14 Å) Tl(2)-Sn(1) bond length. Sn(1) is bonded in a 4-coordinate geometry to one Tl(1), two equivalent Tl(2), and one Te(1) atom. The Sn(1)-Te(1) bond length is 1.87 Å. Te(1) is bonded in a distorted single-bond geometry to two equivalent Tl(1) and one Sn(1) atom.