data_[Cs2Ba4I4]
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 [P6_3/mmc]
_cell_length_a [5.9625]
_cell_length_b [5.9625]
_cell_length_c [15.3052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsBa2I2]
_chemical_formula_sum '[Cs2 Ba4 I4]'
_cell_volume [471.2160]
_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  0.0000  0.0000  0.2500  1
  Ba  Ba1  2  0.0000  0.0000  0.0000  1
  Ba  Ba2  2  0.3333  0.6667  0.2500  1
  I  I3  4  0.3333  0.6667  0.6187  1
]