data_[Ba12Na2N4]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0398]
_cell_length_b [4.4813]
_cell_length_c [10.8342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6NaN2]
_chemical_formula_sum '[Ba12 Na2 N4]'
_cell_volume [843.9926]
_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  4  0.0935  0.0000  0.2081  1.0
  Ba  Ba1  4  0.1650  0.5000  0.9799  1.0
  Ba  Ba2  4  0.1912  0.5000  0.6352  1.0
  Na  Na3  2  0.0000  0.0000  0.5000  1.0
  N  N4  4  0.2053  0.0000  0.1287  1.0
]