data_BaHfAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfAl2
_chemical_formula_sum   'Ba1 Hf1 Al2'
_cell_volume   96.96
_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  Ba2  1  0.0  0.0  0.0  1.0
  Hf  Hf3  1  0.48  0.0  0.0  1.0
  Al  Al0  1  0.74  0.77  0.57  1.0
  Al  Al1  1  0.74  0.23  0.57  1.0

data_BaHfAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   104.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfAl2
_chemical_formula_sum   'Ba1 Hf1 Al2'
_cell_volume   96.96
_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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.48  0.0  1.0
  Al  Al2  1  0.57  0.74  0.77  1.0
  Al  Al3  1  0.57  0.74  0.23  1.0

Ba Hf Al Al
Ba Hf Al Al 0 2 - - - 0 2 - - o 0 3 - o - 0 3 - o o 0 1 o o o 1 2 o - - 1 2 o - o 1 3 o o - 1 3 o o o 2 3 o + o 