data_[K6Ca6Hg45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.3727]
_cell_length_b [10.3727]
_cell_length_c [18.1713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Ca2Hg15]
_chemical_formula_sum '[K6 Ca6 Hg45]'
_cell_volume [1693.1674]
_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  0.3367  1.0
  Ca  Ca1  6  0.0000  0.0000  0.0994  1.0
  Hg  Hg2  18  0.0000  0.2936  0.0000  1.0
  Hg  Hg3  18  0.0139  0.5069  0.1302  1.0
  Hg  Hg4  9  0.0000  0.5000  0.5000  1.0
]