data_[K4Rb8Hg4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Rb  0.8200  2.3500  1.6600
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.8406]
_cell_length_b [22.8724]
_cell_length_c [15.6582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [KRb2HgI5]
_chemical_formula_sum '[K4 Rb8 Hg4 I20]'
_cell_volume [1733.6243]
_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
[
  Rb  Rb0  4  0.0000  0.1295  0.3347  1.0
  Rb  Rb1  4  0.0000  0.1311  0.6841  1.0
  K  K2  4  0.0000  0.2054  0.0360  1.0
  Hg  Hg3  4  0.0000  0.4427  0.4155  1.0
  I  I4  4  0.0000  0.0373  0.0187  1.0
  I  I5  4  0.0000  0.2959  0.6930  1.0
  I  I6  4  0.0000  0.3221  0.3686  1.0
  I  I7  4  0.0000  0.3561  0.0113  1.0
  I  I8  4  0.0000  0.4953  0.7620  1.0
]