data_[Cs4Nb4I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nb  1.6000  1.4500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7675]
_cell_length_b [7.4045]
_cell_length_c [14.2807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsNbI6]
_chemical_formula_sum '[Cs4 Nb4 I24]'
_cell_volume [1426.5462]
_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  4  0.0000  0.4200  0.7500  1
  Nb  Nb1  4  0.2500  0.2500  0.5000  1
  I  I2  8  0.0740  0.1036  0.3975  1
  I  I3  8  0.1494  0.4380  0.0326  1
  I  I4  8  0.2112  0.0966  0.6672  1
]