data_[K36Hg18Pd3]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [12.1264]
_cell_length_b [12.1264]
_cell_length_c [20.1594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K12Hg6Pd]
_chemical_formula_sum '[K36 Hg18 Pd3]'
_cell_volume [2567.2726]
_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  0.0409  0.5204  0.3976  1
  K  K1  18  0.0887  0.5444  0.0955  1
  Hg  Hg2  18  0.0939  0.1879  0.1044  1
  Pd  Pd3  3  0.0000  0.0000  0.0000  1
]