data_[Ba16H4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8478]
_cell_length_b [10.3861]
_cell_length_c [7.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8H2N]
_chemical_formula_sum '[Ba16 H4 N2]'
_cell_volume [1016.2790]
_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  8  0.1012  0.1935  0.7967  1.0
  Ba  Ba1  4  0.1275  0.5000  0.2801  1.0
  Ba  Ba2  4  0.1456  0.0000  0.2649  1.0
  H  H3  4  0.1885  0.0000  0.6474  1.0
  N  N4  2  0.0000  0.0000  0.0000  1.0
]