data_BaAlCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   133.96
_cell_angle_beta   119.06
_cell_angle_gamma   79.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlCl2
_chemical_formula_sum   'Ba1 Al1 Cl2'
_cell_volume   112.56
_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  0.0  0.37  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.23  0.0  0.85  1.0
  Cl  Cl3  1  0.0  0.89  0.53  1.0

data_BaAlCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   60.94
_cell_angle_beta   66.98
_cell_angle_gamma   66.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlCl2
_chemical_formula_sum   'Ba1 Al1 Cl2'
_cell_volume   112.56
_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  0.37  0.0  0.63  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.53  0.0  0.36  1.0
  Cl  Cl3  1  0.62  0.23  0.15  1.0

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