data_[K16Hg48Pd16]
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 [Fd-3m]
_cell_length_a [14.2714]
_cell_length_b [14.2714]
_cell_length_c [14.2714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [KHg3Pd]
_chemical_formula_sum '[K16 Hg48 Pd16]'
_cell_volume [2906.7186]
_cell_formula_units_Z [16]
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  16  0.1250  0.1250  0.6250  1
  Hg  Hg1  48  0.0000  0.0000  0.1943  1
  Pd  Pd2  16  0.1250  0.1250  0.1250  1
]