data_[Cs8In12I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9336]
_cell_length_b [19.0504]
_cell_length_c [12.5046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2(InI3)3]
_chemical_formula_sum '[Cs8 In12 I36]'
_cell_volume [2835.6167]
_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  8  0.0608  0.3305  0.7959  1
  In  In1  8  0.1813  0.1087  0.6977  1
  In  In2  4  0.1497  0.0000  0.3151  1
  I  I3  8  0.0285  0.1043  0.8192  1
  I  I4  8  0.1792  0.2749  0.1469  1
  I  I5  8  0.2266  0.3926  0.4944  1
  I  I6  4  0.0000  0.2100  0.5000  1
  I  I7  4  0.1309  0.5000  0.1230  1
  I  I8  4  0.2346  0.5000  0.8109  1
]