data_[Cs12I4O4]
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 [14.3320]
_cell_length_b [6.3593]
_cell_length_c [10.3552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3IO]
_chemical_formula_sum '[Cs12 I4 O4]'
_cell_volume [912.8833]
_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  0.0784  0.0000  0.1683  1.0
  Cs  Cs1  4  0.1304  0.0000  0.6546  1.0
  Cs  Cs2  4  0.1624  0.5000  0.9589  1.0
  I  I3  4  0.1040  0.5000  0.3758  1.0
  O  O4  4  0.1337  0.0000  0.9199  1.0
]