data_BaNa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa3
_chemical_formula_sum   'Ba1 Na3'
_cell_volume   162.3
_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  0.34  1.0
  Na  Na1  1  0.16  0.16  0.83  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Na  Na3  1  0.16  0.16  0.85  1.0

data_BaNa3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNa3
_chemical_formula_sum   'Ba2 Na6'
_cell_volume   324.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.34  1.0
  Na  Na1  2  0.0  0.0  0.0  1.0
  Na  Na2  2  0.16  0.0  0.83  1.0
  Na  Na3  2  0.16  0.0  0.85  1.0

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