data_[Cs4Li4Sc4I20]
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/c]
_cell_length_a [10.1470]
_cell_length_b [13.7158]
_cell_length_c [11.1321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsLiScI5]
_chemical_formula_sum '[Cs4 Li4 Sc4 I20]'
_cell_volume [1436.2403]
_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  0.0000  0.3454  0.2500  1.0
  Li  Li1  4  0.0000  0.3068  0.7500  1.0
  Sc  Sc2  4  0.0000  0.0000  0.0000  1.0
  I  I3  8  0.0993  0.1939  0.5955  1.0
  I  I4  8  0.2090  0.4311  0.9309  1.0
  I  I5  4  0.0000  0.0648  0.2500  1.0
]