data_Ba2AlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25
_cell_length_b   9.25
_cell_length_c   9.25
_cell_angle_alpha   154.14
_cell_angle_beta   153.11
_cell_angle_gamma   37.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlCl
_chemical_formula_sum   'Ba2 Al1 Cl1'
_cell_volume   155.79
_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  0.07  0.0  0.79  1.0
  Ba  Ba2  1  0.0  0.0  0.19  1.0
  Al  Al0  1  0.0  0.0  0.23  1.0
  Cl  Cl3  1  0.07  0.0  0.05  1.0

data_Ba2AlCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.3
_cell_length_c   9.25
_cell_angle_alpha   103.44
_cell_angle_beta   102.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlCl
_chemical_formula_sum   'Ba2 Al1 Cl1'
_cell_volume   155.79
_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  0.28  0.21  0.28  1.0
  Ba  Ba1  1  0.81  0.81  0.81  1.0
  Al  Al2  1  0.77  0.77  0.77  1.0
  Cl  Cl3  1  0.02  0.95  0.02  1.0

Ba Ba Al Cl
Ba Ba Al Cl 0 3 o o + 1 2 o o o 1 3 o o o 2 3 o o o 