data_[Cs6I2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8593]
_cell_length_b [6.8350]
_cell_length_c [6.8530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3IO6]
_chemical_formula_sum '[Cs6 I2 O12]'
_cell_volume [453.2682]
_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  4  0.2497  0.0000  0.7497  1.0
  Cs  Cs1  2  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.0000  0.5000  0.5000  1.0
  O  O3  8  0.0064  0.3043  0.7013  1.0
  O  O4  4  0.1953  0.5000  0.6826  1.0
]