data_[Cs2Nb2I2O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.5102]
_cell_length_b [9.4485]
_cell_length_c [6.7302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsNbIO6]
_chemical_formula_sum '[Cs2 Nb2 I2 O12]'
_cell_volume [350.3933]
_cell_formula_units_Z [2]
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  2  0.0000  0.9990  0.0000  1.0
  Nb  Nb1  2  0.0000  0.3312  0.5000  1.0
  I  I2  2  0.0000  0.6670  0.5000  1.0
  O  O3  4  0.1056  0.5056  0.6637  1.0
  O  O4  4  0.2124  0.2058  0.6750  1.0
  O  O5  4  0.2167  0.7899  0.6762  1.0
]