data_[K6Hg6Au45]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.9674]
_cell_length_b [9.9674]
_cell_length_c [14.0074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Hg2Au15]
_chemical_formula_sum '[K6 Hg6 Au45]'
_cell_volume [1205.1838]
_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  6  0.0000  0.0000  0.3490  1
  Hg  Hg1  6  0.0000  0.0000  0.1034  1
  Au  Au2  18  0.0000  0.3190  0.0000  1
  Au  Au3  18  0.0019  0.5010  0.1600  1
  Au  Au4  9  0.0000  0.5000  0.5000  1
]