data_[K12Hg20Bi8]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [12.3700]
_cell_length_b [16.0141]
_cell_length_c [7.4811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K3Hg5Bi2]
_chemical_formula_sum '[K12 Hg20 Bi8]'
_cell_volume [1481.9629]
_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  0.2144  0.3669  0.0000  1.0
  K  K1  4  0.0000  0.0000  0.2500  1.0
  Hg  Hg2  8  0.0000  0.2217  0.2500  1.0
  Hg  Hg3  8  0.0892  0.3586  0.5000  1.0
  Hg  Hg4  4  0.0000  0.5000  0.2500  1.0
  Bi  Bi5  8  0.1657  0.1424  0.0000  1.0
]