data_[Cs8Ba4In4I20]
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
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.2854]
_cell_length_b [22.2339]
_cell_length_c [17.1955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2BaInI5]
_chemical_formula_sum '[Cs8 Ba4 In4 I20]'
_cell_volume [2020.7472]
_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  0.0881  0.6602  1.0
  Cs  Cs1  4  0.0000  0.1318  0.3000  1.0
  Ba  Ba2  4  0.0000  0.2235  0.0251  1.0
  In  In3  4  0.0000  0.4590  0.4528  1.0
  I  I4  4  0.0000  0.0738  0.0710  1.0
  I  I5  4  0.0000  0.2641  0.6619  1.0
  I  I6  4  0.0000  0.3041  0.3958  1.0
  I  I7  4  0.0000  0.3766  0.9889  1.0
  I  I8  4  0.0000  0.4958  0.7683  1.0
]