data_[Ag36Hg3Pd21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1470]
_cell_length_b [12.1470]
_cell_length_c [8.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ag12HgPd7]
_chemical_formula_sum '[Ag36 Hg3 Pd21]'
_cell_volume [1072.1596]
_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
[
  Ag  Ag0  18  0.0504  0.2439  0.5802  1.0
  Ag  Ag1  18  0.0509  0.2097  0.2497  1.0
  Hg  Hg2  3  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  18  0.0640  0.2457  0.9200  1.0
  Pd  Pd4  3  0.0000  0.0000  0.5000  1.0
]