data_[K4Hf2Hg4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Hf  1.3000  1.5500  0.8500
  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 [8.4764]
_cell_length_b [14.9108]
_cell_length_c [9.7315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Hf(HgI3)2]
_chemical_formula_sum '[K4 Hf2 Hg4 I12]'
_cell_volume [1153.2090]
_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
[
  K  K0  4  0.0000  0.3320  0.5000  1.0
  Hf  Hf1  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg2  4  0.0000  0.1921  0.0000  1.0
  I  I3  8  0.2099  0.1348  0.6863  1.0
  I  I4  4  0.2006  0.0000  0.3153  1.0
]