data_Al2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61
_cell_length_b   8.61
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Br
_chemical_formula_sum   'Al6 Br3'
_cell_volume   201.16
_cell_formula_units_Z   3
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  0.12  0.0  0.57  1.0
  Al  Al1  1  0.44  0.7  0.57  1.0
  Al  Al2  1  0.74  0.75  0.57  1.0
  Al  Al3  1  0.97  0.0  0.0  1.0
  Al  Al4  1  0.01  0.17  0.0  1.0
  Al  Al5  1  0.32  0.28  0.0  1.0
  Br  Br6  1  0.0  0.97  0.57  1.0
  Br  Br7  1  0.3  0.48  0.57  1.0
  Br  Br8  1  0.0  0.0  0.0  1.0

data_Al2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   8.61
_cell_length_c   8.61
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Br
_chemical_formula_sum   'Al6 Br3'
_cell_volume   201.16
_cell_formula_units_Z   3
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  0.32  0.28  1.0
  Al  Al1  1  -0.0  0.01  0.17  1.0
  Al  Al2  1  0.0  0.97  0.0  1.0
  Al  Al3  1  0.57  0.12  0.0  1.0
  Al  Al4  1  0.57  0.44  0.7  1.0
  Al  Al5  1  0.57  0.74  0.75  1.0
  Br  Br6  1  0.0  0.0  0.0  1.0
  Br  Br7  1  0.57  -0.0  0.97  1.0
  Br  Br8  1  0.57  0.3  0.48  1.0

Al Al Al Al Al Al Br Br Br