data_[Li12S4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8935]
_cell_length_b [6.0388]
_cell_length_c [6.5846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3SI]
_chemical_formula_sum '[Li12 S4 I4]'
_cell_volume [480.5917]
_cell_formula_units_Z [4]
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  8  0.2333  0.2499  0.7858  1
  Li  Li1  4  0.0498  0.0000  0.2118  1
  S  S2  4  0.1451  0.0000  0.9555  1
  I  I3  4  0.1292  0.5000  0.3942  1
]