data_[Cs4Li4Sc2I12]
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
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6321]
_cell_length_b [8.5707]
_cell_length_c [8.8518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Li2ScI6]
_chemical_formula_sum '[Cs4 Li4 Sc2 I12]'
_cell_volume [993.5660]
_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
[
  Cs  Cs0  4  0.2085  0.5000  0.1791  1.0
  Li  Li1  4  0.0741  0.0000  0.2830  1.0
  Sc  Sc2  2  0.0000  0.5000  0.5000  1.0
  I  I3  8  0.0354  0.2595  0.7688  1.0
  I  I4  4  0.2288  0.5000  0.6310  1.0
]