data_[Cs8Rb4Ba4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Rb  0.8200  2.3500  1.6600
  Ba  0.8900  2.1500  1.4900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.2810]
_cell_length_b [22.4561]
_cell_length_c [17.8031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2RbBaI5]
_chemical_formula_sum '[Cs8 Rb4 Ba4 I20]'
_cell_volume [2111.2898]
_cell_formula_units_Z [4]
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  0.0784  0.6526  1.0
  Cs  Cs1  4  0.0000  0.1344  0.2939  1.0
  Rb  Rb2  4  0.0000  0.4525  0.4484  1.0
  Ba  Ba3  4  0.0000  0.2343  0.0317  1.0
  I  I4  4  0.0000  0.0849  0.0742  1.0
  I  I5  4  0.0000  0.2531  0.6633  1.0
  I  I6  4  0.0000  0.2895  0.4057  1.0
  I  I7  4  0.0000  0.3845  0.9906  1.0
  I  I8  4  0.0000  0.4918  0.7636  1.0
]