data_[Cd21Ag3Hg36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.8612]
_cell_length_b [12.8612]
_cell_length_c [10.3206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cd7AgHg12]
_chemical_formula_sum '[Cd21 Ag3 Hg36]'
_cell_volume [1478.4372]
_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
[
  Cd  Cd0  18  0.0719  0.4946  0.6171  1
  Cd  Cd1  3  0.0000  0.0000  0.5000  1
  Ag  Ag2  3  0.0000  0.0000  0.0000  1
  Hg  Hg3  18  0.0143  0.2466  0.5553  1
  Hg  Hg4  18  0.0381  0.1683  0.2477  1
]