data_[Ba2Na6I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Na  0.9300  1.8000  1.1600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.2120]
_cell_length_b [4.8031]
_cell_length_c [13.5310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaNa3I6]
_chemical_formula_sum '[Ba2 Na6 I12]'
_cell_volume [826.0727]
_cell_formula_units_Z [2]
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  2  0.0596  0.2500  0.7085  1
  Na  Na1  2  0.1634  0.2500  0.0881  1
  Na  Na2  2  0.2862  0.7500  0.4788  1
  Na  Na3  2  0.4569  0.2500  0.8518  1
  I  I4  2  0.0838  0.7500  0.9049  1
  I  I5  2  0.1023  0.2500  0.4535  1
  I  I6  2  0.1946  0.7500  0.2431  1
  I  I7  2  0.2749  0.7500  0.7192  1
  I  I8  2  0.3913  0.2500  0.0612  1
  I  I9  2  0.4481  0.2500  0.5765  1
]