data_[Ba12Na8]
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
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.7512]
_cell_length_b [10.5675]
_cell_length_c [8.9415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ba3Na2]
_chemical_formula_sum '[Ba12 Na8]'
_cell_volume [1110.3642]
_cell_formula_units_Z [4]
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  8  0.1724  0.4919  0.5611  1.0
  Ba  Ba1  4  0.0000  0.1578  0.2500  1.0
  Na  Na2  8  0.1295  0.2057  0.8137  1.0
]