data_TlGa2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   139.15
_cell_angle_beta   125.71
_cell_angle_gamma   70.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGa2Te
_chemical_formula_sum   'Tl1 Ga2 Te1'
_cell_volume   109.7
_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  Tl3  1  0.0  0.0  0.87  1.0
  Ga  Ga0  1  0.08  0.0  0.31  1.0
  Ga  Ga1  1  0.0  0.71  0.56  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0

data_TlGa2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   5.43
_cell_length_c   5.95
_cell_angle_alpha   117.14
_cell_angle_beta   110.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGa2Te
_chemical_formula_sum   'Tl1 Ga2 Te1'
_cell_volume   109.7
_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  0.13  0.13  0.13  1.0
  Ga  Ga1  1  0.44  0.16  0.16  1.0
  Ga  Ga2  1  0.76  0.69  0.76  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

Tl Ga Ga Te
Tl Ga Ga Te 0 3 o o + 0 2 o - o 1 3 o o o 