data_[Cs6Ba6I18]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.1454]
_cell_length_b [9.1454]
_cell_length_c [25.4166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CsBaI3]
_chemical_formula_sum '[Cs6 Ba6 I18]'
_cell_volume [1840.9991]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1401  1.0
  Ba  Ba1  6  0.0000  0.0000  0.3427  1.0
  I  I2  18  0.0192  0.6236  0.9210  1.0
]