data_Al2TlTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   138.88
_cell_angle_beta   138.88
_cell_angle_gamma   59.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlTe
_chemical_formula_sum   'Al2 Tl1 Te1'
_cell_volume   101.02
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.17  0.0  0.68  1.0
  Tl  Tl3  1  0.0  0.17  0.68  1.0
  Te  Te2  1  0.0  0.0  0.36  1.0

data_Al2TlTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   6.18
_cell_angle_alpha   110.56
_cell_angle_beta   110.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlTe
_chemical_formula_sum   'Al2 Tl1 Te1'
_cell_volume   101.02
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.68  0.51  0.51  1.0
  Tl  Tl2  1  0.51  0.68  0.51  1.0
  Te  Te3  1  0.36  0.36  0.36  1.0

Al Al Tl Te
Al Al Tl Te 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 