data_[Cs6I2]
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
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.0955]
_cell_length_b [15.5577]
_cell_length_c [9.2773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Cs3I]
_chemical_formula_sum '[Cs6 I2]'
_cell_volume [735.4441]
_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  0.0000  0.3309  0.3818  1.0
  Cs  Cs1  2  0.0000  0.5000  0.8630  1.0
  I  I2  2  0.0000  0.0000  0.0400  1.0
]