data_[Cs12Li8I20]
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 [C2/m]
_cell_length_a [31.1315]
_cell_length_b [4.8609]
_cell_length_c [12.3158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Li2I5]
_chemical_formula_sum '[Cs12 Li8 I20]'
_cell_volume [1831.9785]
_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  0.0570  0.0000  0.1542  1.0
  Cs  Cs1  4  0.0688  0.0000  0.6560  1.0
  Cs  Cs2  4  0.2461  0.5000  0.7415  1.0
  Li  Li3  4  0.1422  0.5000  0.9669  1.0
  Li  Li4  4  0.1423  0.5000  0.4152  1.0
  I  I5  4  0.0524  0.5000  0.8941  1.0
  I  I6  4  0.0530  0.5000  0.4061  1.0
  I  I7  4  0.1573  0.5000  0.1983  1.0
  I  I8  4  0.1767  0.0000  0.8990  1.0
  I  I9  4  0.1779  0.0000  0.5141  1.0
]