data_[Cs18As6I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.9237]
_cell_length_b [14.9237]
_cell_length_c [18.0265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cs3AsI6]
_chemical_formula_sum '[Cs18 As6 I36]'
_cell_volume [3476.9244]
_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  18  0.0510  0.7778  0.7048  1
  As  As1  3  0.0000  0.0000  0.0000  1
  As  As2  3  0.0000  0.0000  0.5000  1
  I  I3  18  0.0102  0.8456  0.9066  1
  I  I4  18  0.0335  0.8593  0.4074  1
]