data_[K2Li2S2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P31c]
_cell_length_a [5.2113]
_cell_length_b [5.2113]
_cell_length_c [8.7989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [KLiSO4]
_chemical_formula_sum '[K2 Li2 S2 O8]'
_cell_volume [206.9474]
_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
[
  K  K0  2  0.0000  0.0000  0.3198  1.0
  Li  Li1  2  0.3333  0.6667  0.5069  1.0
  S  S2  2  0.3333  0.6667  0.1168  1.0
  O  O3  6  0.0591  0.6596  0.0619  1.0
  O  O4  2  0.3333  0.6667  0.2864  1.0
]