data_BaNbAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   5.27
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbAl2
_chemical_formula_sum   'Ba1 Nb1 Al2'
_cell_volume   91.28
_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  0.0  0.63  0.69  1.0
  Nb  Nb3  1  0.61  0.0  0.69  1.0
  Al  Al0  1  0.61  0.63  0.0  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0

data_BaNbAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.27
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbAl2
_chemical_formula_sum   'Ba1 Nb1 Al2'
_cell_volume   91.28
_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  0.63  0.69  1.0
  Nb  Nb1  1  0.61  0.0  0.69  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.61  0.63  0.0  1.0

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