data_[K3Ac3Hg51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ac  1.1000  1.9500  1.2600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.2128]
_cell_length_b [10.2128]
_cell_length_c [17.6456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KAcHg17]
_chemical_formula_sum '[K3 Ac3 Hg51]'
_cell_volume [1593.8707]
_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  3  0.0000  0.0000  0.6439  1
  Ac  Ac1  3  0.0000  0.0000  0.3216  1
  Hg  Hg2  18  0.0000  0.3032  0.0011  1
  Hg  Hg3  9  0.0339  0.5170  0.8652  1
  Hg  Hg4  9  0.0843  0.5422  0.1390  1
  Hg  Hg5  9  0.0894  0.5447  0.4851  1
  Hg  Hg6  3  0.0000  0.0000  0.1161  1
  Hg  Hg7  3  0.0000  0.0000  0.9442  1
]