data_[Cs4Ba2Sc2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [8.7823]
_cell_length_b [12.7358]
_cell_length_c [9.2495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cs2BaScI6]
_chemical_formula_sum '[Cs4 Ba2 Sc2 I12]'
_cell_volume [1034.5515]
_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  0.0000  0.2758  0.2125  1.0
  Ba  Ba1  2  0.0000  0.5000  0.7253  1.0
  Sc  Sc2  2  0.0000  0.0000  0.7706  1.0
  I  I3  4  0.0000  0.2340  0.7714  1.0
  I  I4  4  0.2356  0.0000  0.0024  1.0
  I  I5  4  0.2420  0.0000  0.5476  1.0
]