data_Al2TlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   4.28
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlBr
_chemical_formula_sum   'Al2 Tl1 Br1'
_cell_volume   113.29
_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  0.22  1.0
  Al  Al1  1  0.7  0.14  0.95  1.0
  Tl  Tl3  1  0.7  0.14  0.74  1.0
  Br  Br2  1  0.0  0.0  0.79  1.0

data_Al2TlBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.28
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlBr
_chemical_formula_sum   'Al2 Tl1 Br1'
_cell_volume   113.29
_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  0.22  1.0
  Al  Al1  1  0.7  0.14  0.95  1.0
  Tl  Tl2  1  0.7  0.14  0.74  1.0
  Br  Br3  1  0.0  0.0  0.79  1.0

Al Al Tl Br
Al Al Tl Br 0 1 - o - 1 3 + o o 1 2 o o o 2 3 + o o 