data_AlBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.3
_cell_length_b   6.89
_cell_length_c   23.26
_cell_angle_alpha   90.0
_cell_angle_beta   98.74
_cell_angle_gamma   91.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlBr3
_chemical_formula_sum   'Al2 Br6'
_cell_volume   1155.86
_cell_formula_units_Z   2
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  0.71  0.4  0.27  1.0
  Al  Al1  1  0.29  0.6  0.22  1.0
  Br  Br2  1  0.76  0.09  0.25  1.0
  Br  Br3  1  0.08  0.41  0.16  1.0
  Br  Br4  1  0.41  0.43  0.31  1.0
  Br  Br5  1  0.59  0.57  0.18  1.0
  Br  Br6  1  0.92  0.59  0.32  1.0
  Br  Br7  1  0.24  0.91  0.23  1.0

Al Al Br Br Br Br Br Br 0 5 o o o 0 4 o o o 0 2 o o o 0 6 o o o 1 3 o o o 1 7 o o o 1 5 o o o 1 4 o o o 
data_AlBr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.89
_cell_length_b   7.3
_cell_length_c   23.26
_cell_angle_alpha   98.74
_cell_angle_beta   90.0
_cell_angle_gamma   91.14
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlBr3
_chemical_formula_sum   'Al2 Br6'
_cell_volume   1155.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.4  0.71  0.53  1.0
  Br  Br1  2  0.09  0.76  0.51  1.0
  Br  Br2  2  0.41  0.08  0.42  1.0
  Br  Br3  2  0.43  0.41  0.56  1.0

Al Al Br Br Br Br Br Br