data_BaAlBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49
_cell_length_b   7.49
_cell_length_c   7.49
_cell_angle_alpha   146.04
_cell_angle_beta   143.12
_cell_angle_gamma   51.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlBr2
_chemical_formula_sum   'Ba1 Al1 Br2'
_cell_volume   140.25
_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
  Ba  Ba1  1  0.0  0.37  0.87  1.0
  Al  Al0  1  0.0  0.0  0.88  1.0
  Br  Br2  1  0.0  0.0  0.16  1.0
  Br  Br3  1  0.19  0.0  0.13  1.0

data_BaAlBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.74
_cell_length_c   7.49
_cell_angle_alpha   108.44
_cell_angle_beta   106.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlBr2
_chemical_formula_sum   'Ba1 Al1 Br2'
_cell_volume   140.25
_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
  Ba  Ba0  1  0.63  0.5  0.5  1.0
  Al  Al1  1  0.0  0.88  0.88  1.0
  Br  Br2  1  0.0  0.13  0.94  1.0
  Br  Br3  1  0.0  0.16  0.16  1.0

Ba Al Br Br