data_[Ba12Na3H30]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4331]
_cell_length_b [4.4331]
_cell_length_c [48.8380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba4NaH10]
_chemical_formula_sum '[Ba12 Na3 H30]'
_cell_volume [831.1806]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2046  1
  Ba  Ba1  6  0.0000  0.0000  0.3863  1
  Na  Na2  3  0.0000  0.0000  0.0000  1
  H  H3  6  0.0000  0.0000  0.0438  1
  H  H4  6  0.0000  0.0000  0.1482  1
  H  H5  6  0.0000  0.0000  0.2588  1
  H  H6  6  0.0000  0.0000  0.3245  1
  H  H7  6  0.0000  0.0000  0.4431  1
]