data_[Ba4H12O8]
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 [14.1409]
_cell_length_b [3.8263]
_cell_length_c [8.2264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaH3O2]
_chemical_formula_sum '[Ba4 H12 O8]'
_cell_volume [368.1035]
_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  4  0.1376  0.5000  0.7219  1.0
  H  H1  4  0.0217  0.0000  0.9870  1.0
  H  H2  4  0.0840  0.0000  0.3279  1.0
  H  H3  4  0.1389  0.5000  0.1218  1.0
  O  O4  4  0.0499  0.0000  0.4029  1.0
  O  O5  4  0.2001  0.5000  0.1006  1.0
]