data_[K18Hg36Bi3]
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 [R-3m]
_cell_length_a [11.9677]
_cell_length_b [11.9677]
_cell_length_c [16.6575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K6Hg12Bi]
_chemical_formula_sum '[K18 Hg36 Bi3]'
_cell_volume [2066.1472]
_cell_formula_units_Z [3]
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  18  0.0407  0.5203  0.2942  1
  Hg  Hg1  18  0.0365  0.5183  0.9119  1
  Hg  Hg2  18  0.0938  0.1875  0.8407  1
  Bi  Bi3  3  0.0000  0.0000  0.0000  1
]