data_[Mg3Cd21Hg36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.1493]
_cell_length_b [13.1493]
_cell_length_c [10.5239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgCd7Hg12]
_chemical_formula_sum '[Mg3 Cd21 Hg36]'
_cell_volume [1575.8411]
_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
[
  Mg  Mg0  3  0.0000  0.0000  0.0000  1.0
  Cd  Cd1  18  0.0069  0.8651  0.7531  1.0
  Cd  Cd2  3  0.0000  0.0000  0.5000  1.0
  Hg  Hg3  18  0.0422  0.7859  0.4233  1.0
  Hg  Hg4  18  0.0633  0.4850  0.6454  1.0
]