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 [P1]
_cell_length_a [5.8409]
_cell_length_b [6.4563]
_cell_length_c [10.5725]
_cell_angle_alpha [87.8637]
_cell_angle_beta [84.2051]
_cell_angle_gamma [71.5806]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsI2]
_chemical_formula_sum '[Cs2 I4]'
_cell_volume [376.3326]
_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  1  0.2036  0.5126  0.3104  1.0
  Cs  Cs1  1  0.9034  0.0869  0.6685  1.0
  I  I2  1  0.0524  0.2898  0.0025  1.0
  I  I3  1  0.2648  0.4796  0.7847  1.0
  I  I4  1  0.5665  0.7150  0.5385  1.0
  I  I5  1  0.8473  0.1052  0.2514  1.0
]