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 [P-1]
_cell_length_a [9.0197]
_cell_length_b [9.0820]
_cell_length_c [9.4019]
_cell_angle_alpha [87.8751]
_cell_angle_beta [65.1153]
_cell_angle_gamma [62.4709]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsBaI3]
_chemical_formula_sum '[Cs2 Ba2 I6]'
_cell_volume [607.5848]
_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  2  0.2003  0.8562  0.1561  1.0
  Ba  Ba1  2  0.3362  0.3297  0.5074  1.0
  I  I2  2  0.0278  0.2608  0.4310  1.0
  I  I3  2  0.3112  0.0489  0.7681  1.0
  I  I4  2  0.4012  0.5171  0.7769  1.0
]