data_[Cs10Ba2I12]
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 [C2/m]
_cell_length_a [9.4366]
_cell_length_b [16.2597]
_cell_length_c [9.4270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs5BaI6]
_chemical_formula_sum '[Cs10 Ba2 I12]'
_cell_volume [1363.8800]
_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  4  0.0000  0.1725  0.5000  1.0
  Cs  Cs1  4  0.0000  0.3342  0.0000  1.0
  Cs  Cs2  2  0.0000  0.5000  0.5000  1.0
  Ba  Ba3  2  0.0000  0.0000  0.0000  1.0
  I  I4  8  0.2309  0.1530  0.2322  1.0
  I  I5  4  0.2257  0.0000  0.7651  1.0
]