data_BaNa2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   4.14
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Al
_chemical_formula_sum   'Ba1 Na2 Al1'
_cell_volume   141.19
_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  0.97  0.07  0.05  1.0
  Na  Na2  1  0.03  0.0  0.45  1.0
  Na  Na3  1  0.97  0.07  0.38  1.0
  Al  Al0  1  0.94  0.0  0.0  1.0

data_BaNa2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   4.14
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Al
_chemical_formula_sum   'Ba1 Na2 Al1'
_cell_volume   141.19
_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  0.97  0.07  0.05  1.0
  Na  Na1  1  0.03  0.0  0.45  1.0
  Na  Na2  1  0.97  0.07  0.38  1.0
  Al  Al3  1  0.94  0.0  0.0  1.0

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