data_[Ba16H2O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7667]
_cell_length_b [10.9538]
_cell_length_c [6.9578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8HO2]
_chemical_formula_sum '[Ba16 H2 O4]'
_cell_volume [1049.1473]
_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  0.1127  0.1949  0.7691  1
  Ba  Ba1  4  0.1272  0.5000  0.2627  1
  Ba  Ba2  4  0.1635  0.0000  0.2952  1
  H  H3  2  0.0000  0.0000  0.0000  1
  O  O4  4  0.1945  0.0000  0.6595  1
]