data_[Mg8Cd8Hg20]
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 [Ima2]
_cell_length_a [20.0380]
_cell_length_b [5.4118]
_cell_length_c [8.1256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Mg2Cd2Hg5]
_chemical_formula_sum '[Mg8 Cd8 Hg20]'
_cell_volume [881.1503]
_cell_formula_units_Z [4]
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  8  0.0972  0.5476  0.9540  1.0
  Cd  Cd1  4  0.0000  0.0000  0.1391  1.0
  Cd  Cd2  4  0.2500  0.5851  0.3067  1.0
  Hg  Hg3  8  0.0774  0.0427  0.7972  1.0
  Hg  Hg4  8  0.1606  0.5033  0.6261  1.0
  Hg  Hg5  4  0.2500  0.0837  0.4636  1.0
]