data_[Cs24Ti40I96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ti  1.5400  1.4000  0.8517
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [19.0577]
_cell_length_b [19.0577]
_cell_length_c [19.0577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cs3Ti5I12]
_chemical_formula_sum '[Cs24 Ti40 I96]'
_cell_volume [6921.7295]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.1250  1
  Ti  Ti1  24  0.0000  0.2500  0.3750  1
  Ti  Ti2  16  0.0000  0.0000  0.0000  1
  I  I3  96  0.0383  0.0485  0.6422  1
]