data_Al2TlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   148.53
_cell_angle_beta   123.55
_cell_angle_gamma   66.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlBr
_chemical_formula_sum   'Al2 Tl1 Br1'
_cell_volume   99.63
_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  0.35  1.0
  Al  Al1  1  0.67  0.0  0.55  1.0
  Tl  Tl3  1  0.0  0.9  0.71  1.0
  Br  Br2  1  0.0  0.0  0.69  1.0

data_Al2TlBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.81
_cell_length_c   6.14
_cell_angle_alpha   118.22
_cell_angle_beta   105.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlBr
_chemical_formula_sum   'Al2 Tl1 Br1'
_cell_volume   99.63
_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  0.35  0.35  1.0
  Al  Al1  1  0.0  0.55  0.88  1.0
  Tl  Tl2  1  0.1  0.81  0.81  1.0
  Br  Br3  1  0.0  0.69  0.69  1.0

Al Al Tl Br