data_[Cs8Li4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Li  0.9800  1.4500  0.9000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.9916]
_cell_length_b [5.0570]
_cell_length_c [15.4252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2LiI3]
_chemical_formula_sum '[Cs8 Li4 I12]'
_cell_volume [1169.4236]
_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
[
  Cs  Cs0  4  0.0118  0.7500  0.6723  1
  Cs  Cs1  4  0.1693  0.7500  0.0231  1
  Li  Li2  4  0.2421  0.2500  0.8075  1
  I  I3  4  0.0647  0.2500  0.8582  1
  I  I4  4  0.1431  0.7500  0.4478  1
  I  I5  4  0.2271  0.2500  0.2191  1
]