data_[K16H16S16O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [Pbca]
_cell_length_a [8.4773]
_cell_length_b [10.0234]
_cell_length_c [19.3820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KHSO4]
_chemical_formula_sum '[K16 H16 S16 O64]'
_cell_volume [1646.9132]
_cell_formula_units_Z [16]
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
[
  K  K0  8  0.1165  0.1803  0.1246  1
  K  K1  8  0.1234  0.1820  0.8811  1
  H  H2  8  0.0898  0.5979  0.0013  1
  H  H3  8  0.2303  0.5634  0.2753  1
  S  S4  8  0.0167  0.0189  0.2935  1
  S  S5  8  0.2438  0.0778  0.5028  1
  O  O6  8  0.0651  0.5017  0.2742  1
  O  O7  8  0.0781  0.6071  0.8200  1
  O  O8  8  0.0788  0.5966  0.1585  1
  O  O9  8  0.0887  0.1461  0.5038  1
  O  O10  8  0.1632  0.1135  0.2768  1
  O  O11  8  0.1668  0.6009  0.5662  1
  O  O12  8  0.1677  0.6047  0.4396  1
  O  O13  8  0.2078  0.5791  0.0012  1
]