data_BaNaAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   6.26
_cell_angle_alpha   109.9
_cell_angle_beta   109.9
_cell_angle_gamma   49.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaAl2
_chemical_formula_sum   'Ba1 Na1 Al2'
_cell_volume   133.28
_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  0.8  0.0  0.9  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.04  0.0  0.56  1.0
  Al  Al1  1  0.55  0.0  0.25  1.0

data_BaNaAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   5.48
_cell_length_c   6.26
_cell_angle_alpha   109.9
_cell_angle_beta   90.0
_cell_angle_gamma   114.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaAl2
_chemical_formula_sum   'Ba1 Na1 Al2'
_cell_volume   133.28
_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  0.2  0.1  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.0  0.45  0.75  1.0
  Al  Al3  1  0.0  0.96  0.44  1.0

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