data_[Cs3Rb12I15]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3449]
_cell_length_b [5.3449]
_cell_length_c [65.4577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsRb4I5]
_chemical_formula_sum '[Cs3 Rb12 I15]'
_cell_volume [1619.4684]
_cell_formula_units_Z [3]
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  3  -0.0000  -0.0000  0.5000  1.0
  Rb  Rb1  6  0.0000  0.0000  0.0979  1.0
  Rb  Rb2  6  0.0000  0.0000  0.3007  1.0
  I  I3  6  0.0000  0.0000  0.2028  1.0
  I  I4  6  0.0000  0.0000  0.3985  1.0
  I  I5  3  0.0000  0.0000  0.0000  1.0
]