data_[Ba2H12S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.5359]
_cell_length_b [5.5728]
_cell_length_c [7.8109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba(H3S)2]
_chemical_formula_sum '[Ba2 H12 S4]'
_cell_volume [240.9721]
_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  2  0.0000  0.5000  0.0000  1
  H  H1  8  0.2040  0.0000  0.1064  1
  H  H2  4  0.1884  0.5000  0.5000  1
  S  S3  4  0.0000  0.0000  0.2561  1
]