data_[Li4Ca2S2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.2801]
_cell_length_b [5.2801]
_cell_length_c [6.2453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Li2CaSO4]
_chemical_formula_sum '[Li4 Ca2 S2 O8]'
_cell_volume [174.1159]
_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  2  0.0000  0.0000  0.0000  1
  Li  Li1  2  0.0000  0.5000  0.7500  1
  Ca  Ca2  2  0.0000  0.5000  0.2500  1
  S  S3  2  0.0000  0.0000  0.5000  1
  O  O4  8  0.1934  0.7339  0.5475  1
]