data_[Cs12In4I24]
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 [Cmc2_1]
_cell_length_a [15.4693]
_cell_length_b [18.3757]
_cell_length_c [9.1967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs3InI6]
_chemical_formula_sum '[Cs12 In4 I24]'
_cell_volume [2614.2434]
_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  0.1973  0.0973  0.5286  1
  Cs  Cs1  4  0.0000  0.4282  0.6243  1
  In  In2  4  0.0000  0.1872  0.9414  1
  I  I3  8  0.1424  0.2574  0.8242  1
  I  I4  8  0.1690  0.4633  0.3349  1
  I  I5  4  0.0000  0.0458  0.8331  1
  I  I6  4  0.0000  0.1888  0.2405  1
]