data_[Li6S2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.9798]
_cell_length_b [5.0033]
_cell_length_c [4.6450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3SO4]
_chemical_formula_sum '[Li6 S2 O8]'
_cell_volume [162.2120]
_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
[
  Li  Li0  4  0.2457  0.6849  0.0222  1
  Li  Li1  2  0.0000  0.8463  0.5203  1
  S  S2  2  0.0000  0.2047  0.0179  1
  O  O3  4  0.2313  0.2842  0.0797  1
  O  O4  2  0.0000  0.2185  0.6848  1
  O  O5  2  0.0000  0.9013  0.0885  1
]