data_[K12Sn20Hg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [12.0063]
_cell_length_b [15.0846]
_cell_length_c [7.6556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K3Sn5Hg2]
_chemical_formula_sum '[K12 Sn20 Hg8]'
_cell_volume [1386.5210]
_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  8  0.2295  0.3724  0.0000  1
  K  K1  4  0.0000  0.0000  0.2500  1
  Sn  Sn2  8  0.0000  0.2418  0.2500  1
  Sn  Sn3  8  0.1159  0.3717  0.5000  1
  Sn  Sn4  4  0.0000  0.5000  0.2500  1
  Hg  Hg5  8  0.1469  0.1486  0.0000  1
]