data_Tl2GaTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   5.92
_cell_angle_alpha   101.68
_cell_angle_beta   101.68
_cell_angle_gamma   33.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GaTe
_chemical_formula_sum   'Tl2 Ga1 Te1'
_cell_volume   117.43
_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  1.0  0.0  0.36  1.0
  Tl  Tl3  1  0.45  0.0  0.42  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.23  0.0  0.89  1.0

data_Tl2GaTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   5.92
_cell_length_c   6.1
_cell_angle_alpha   101.68
_cell_angle_beta   106.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GaTe
_chemical_formula_sum   'Tl2 Ga1 Te1'
_cell_volume   117.43
_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  0.36  1.0  1.0
  Tl  Tl1  1  0.0  0.42  0.45  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.89  0.23  1.0

Tl Tl Ga Te
Tl Tl Ga Te 0 2 + o o 0 1 + o o 0 1 o o o 1 2 o o o 1 3 o o - 1 3 o o o 1 1 + - o 2 3 o o - 
Tl2GaTe crystallizes in the triclinic P1 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 1-coordinate geometry to two equivalent Tl(2) and one Ga(1) atom. There is one shorter (2.73 Å) and one longer (3.42 Å) Tl(1)-Tl(2) bond length. The Tl(1)-Ga(1) bond length is 2.13 Å. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent Tl(1), two equivalent Tl(2), and two equivalent Te(1) atoms. Both Tl(2)-Tl(2) bond lengths are 3.47 Å. There is one shorter (3.17 Å) and one longer (3.35 Å) Tl(2)-Te(1) bond length. Ga(1) is bonded in a bent 120 degrees geometry to one Tl(1) and one Te(1) atom. The Ga(1)-Te(1) bond length is 1.63 Å. Te(1) is bonded in a single-bond geometry to two equivalent Tl(2) and one Ga(1) atom.