data_[K4Hg4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.2960]
_cell_length_b [8.4952]
_cell_length_c [12.5462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KHgI3]
_chemical_formula_sum '[K4 Hg4 I12]'
_cell_volume [990.7948]
_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
[
  K  K0  4  0.0036  0.7136  0.1391  1.0
  Hg  Hg1  4  0.2462  0.6890  0.4955  1.0
  I  I2  4  0.0068  0.2677  0.1343  1.0
  I  I3  4  0.2378  0.8694  0.9454  1.0
  I  I4  4  0.2397  0.9022  0.3257  1.0
]