data_[Na4H12S4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.8971]
_cell_length_b [7.8250]
_cell_length_c [8.1292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaH3SO5]
_chemical_formula_sum '[Na4 H12 S4 O20]'
_cell_volume [450.1031]
_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
[
  Na  Na0  4  0.0175  0.4730  0.9920  1.0
  H  H1  4  0.1320  0.0392  0.9974  1.0
  H  H2  4  0.1781  0.3059  0.7790  1.0
  H  H3  4  0.4700  0.2588  0.2010  1.0
  S  S4  4  0.4986  0.3877  0.7444  1.0
  O  O5  4  0.0477  0.3455  0.7418  1.0
  O  O6  4  0.0861  0.1728  0.1281  1.0
  O  O7  4  0.1744  0.0310  0.4167  1.0
  O  O8  4  0.3618  0.4737  0.1604  1.0
  O  O9  4  0.4235  0.2477  0.8121  1.0
]