data_[H2Cl6O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4095]
_cell_length_b [7.4857]
_cell_length_c [7.8155]
_cell_angle_alpha [92.8015]
_cell_angle_beta [90.1595]
_cell_angle_gamma [104.6928]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HCl3O]
_chemical_formula_sum '[H2 Cl6 O2]'
_cell_volume [249.2105]
_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
[
  H  H0  1  0.1453  0.7465  0.6767  1
  H  H1  1  0.7203  0.1826  0.6878  1
  Cl  Cl2  1  0.0098  0.1910  0.2781  1
  Cl  Cl3  1  0.4690  0.6639  0.0689  1
  Cl  Cl4  1  0.4938  0.4344  0.9254  1
  Cl  Cl5  1  0.5071  0.9609  0.8557  1
  Cl  Cl6  1  0.9684  0.9685  0.4240  1
  Cl  Cl7  1  0.9874  0.5065  0.4960  1
  O  O8  1  0.5121  0.1532  0.7405  1
  O  O9  1  0.9459  0.7003  0.6108  1
]