data_[Ca3Cd36Hg21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [12.5172]
_cell_length_b [12.5172]
_cell_length_c [10.8711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaCd12Hg7]
_chemical_formula_sum '[Ca3 Cd36 Hg21]'
_cell_volume [1475.0838]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1.0
  Cd  Cd1  18  0.0000  0.2715  0.0000  1.0
  Cd  Cd2  18  0.0494  0.5247  0.1268  1.0
  Hg  Hg3  18  0.0870  0.1741  0.7627  1.0
  Hg  Hg4  3  0.0000  0.0000  0.5000  1.0
]