data_[Ba2S2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6274]
_cell_length_b [5.5070]
_cell_length_c [6.5835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaSO3]
_chemical_formula_sum '[Ba2 S2 O6]'
_cell_volume [161.4629]
_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  0.1584  0.2500  0.7741  1
  S  S1  2  0.4232  0.2500  0.3274  1
  O  O2  4  0.3192  0.0292  0.1816  1
  O  O3  2  0.2307  0.7500  0.6288  1
]