data_[Cs2I4]
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 [P2/m]
_cell_length_a [6.0314]
_cell_length_b [5.2557]
_cell_length_c [11.3798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsI2]
_chemical_formula_sum '[Cs2 I4]'
_cell_volume [358.1256]
_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  0.2805  0.5000  0.7678  1.0
  I  I1  2  0.2230  0.0000  0.2746  1.0
  I  I2  1  0.0000  0.0000  0.5000  1.0
  I  I3  1  0.5000  0.0000  0.0000  1.0
]