data_[Cs4Hg4I14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8394]
_cell_length_b [12.9001]
_cell_length_c [7.3602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Hg2I7]
_chemical_formula_sum '[Cs4 Hg4 I14]'
_cell_volume [1214.0115]
_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  0.2383  0.0000  1.0
  Hg  Hg1  4  0.2372  0.0000  0.4763  1.0
  I  I2  8  0.2339  0.3180  0.7252  1.0
  I  I3  4  0.1870  0.5000  0.1579  1.0
  I  I4  2  0.0000  0.0000  0.5000  1.0
]