data_[Cs36Se6I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [15.2472]
_cell_length_b [15.2472]
_cell_length_c [19.0065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs6SeI4]
_chemical_formula_sum '[Cs36 Se6 I24]'
_cell_volume [3826.5950]
_cell_formula_units_Z [6]
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  36  0.0313  0.1943  0.3953  1
  Se  Se1  6  0.0000  0.0000  0.0000  1
  I  I2  18  0.0000  0.3771  0.2500  1
  I  I3  6  0.0000  0.0000  0.2500  1
]