data_[Cs3Ba3In6I18]
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 [R3]
_cell_length_a [8.6507]
_cell_length_b [8.6507]
_cell_length_c [23.1530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CsBa(InI3)2]
_chemical_formula_sum '[Cs3 Ba3 In6 I18]'
_cell_volume [1500.5238]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5204  1
  Ba  Ba1  3  0.0000  0.0000  0.9994  1
  In  In2  3  0.0000  0.0000  0.3074  1
  In  In3  3  0.0000  0.0000  0.8012  1
  I  I4  9  0.0035  0.4344  0.5607  1
  I  I5  9  0.0065  0.6252  0.0557  1
]