data_[Se2S2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4015]
_cell_length_b [6.8692]
_cell_length_c [7.3326]
_cell_angle_alpha [101.5240]
_cell_angle_beta [96.0307]
_cell_angle_gamma [93.7324]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SeSO4]
_chemical_formula_sum '[Se2 S2 O8]'
_cell_volume [215.1803]
_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
[
  Se  Se0  1  0.1953  0.2321  0.7144  1.0
  Se  Se1  1  0.3267  0.7729  0.3142  1.0
  S  S2  1  0.3887  0.3184  0.1551  1.0
  S  S3  1  0.4005  0.6845  0.7340  1.0
  O  O4  1  0.1218  0.4833  0.6895  1.0
  O  O5  1  0.1490  0.1598  0.1485  1.0
  O  O6  1  0.1749  0.5250  0.1831  1.0
  O  O7  1  0.2025  0.8476  0.7720  1.0
  O  O8  1  0.4522  0.1649  0.5746  1.0
  O  O9  1  0.4758  0.3159  0.9473  1.0
  O  O10  1  0.5129  0.6715  0.5347  1.0
  O  O11  1  0.6457  0.8228  0.2340  1.0
]