data_[Cs2Y2Sc2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.7083]
_cell_length_b [12.9833]
_cell_length_c [9.0788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsYScI6]
_chemical_formula_sum '[Cs2 Y2 Sc2 I12]'
_cell_volume [907.7915]
_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  2  0.0000  0.9999  0.5000  1.0
  Y  Y1  2  0.0000  0.3489  0.0000  1.0
  Sc  Sc2  2  0.0000  0.6520  0.0000  1.0
  I  I3  4  0.1237  0.5052  0.7826  1.0
  I  I4  4  0.1639  0.8194  0.8153  1.0
  I  I5  4  0.1748  0.1757  0.8180  1.0
]