data_[Cs2Ba2I6]
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 [P1]
_cell_length_a [8.8262]
_cell_length_b [8.9595]
_cell_length_c [9.9278]
_cell_angle_alpha [106.5370]
_cell_angle_beta [96.6793]
_cell_angle_gamma [115.7449]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsBaI3]
_chemical_formula_sum '[Cs2 Ba2 I6]'
_cell_volume [651.1929]
_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  1  0.5484  0.8879  0.5745  1
  Cs  Cs1  1  0.8582  0.3982  0.4770  1
  Ba  Ba2  1  0.0381  0.0122  0.0295  1
  Ba  Ba3  1  0.3761  0.6599  0.0202  1
  I  I4  1  0.0214  0.2413  0.7967  1
  I  I5  1  0.2182  0.4540  0.2642  1
  I  I6  1  0.2195  0.8213  0.7923  1
  I  I7  1  0.3628  0.0172  0.2688  1
  I  I8  1  0.6489  0.6355  0.7942  1
  I  I9  1  0.7921  0.9057  0.2709  1
]