data_[Mg1Cd1Hg6]
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 [P-1]
_cell_length_a [5.6802]
_cell_length_b [6.1295]
_cell_length_c [6.6518]
_cell_angle_alpha [71.2068]
_cell_angle_beta [81.6318]
_cell_angle_gamma [74.8504]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgCdHg6]
_chemical_formula_sum '[Mg1 Cd1 Hg6]'
_cell_volume [211.1512]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1.0
  Cd  Cd1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  2  0.0325  0.2446  0.5046  1.0
  Hg  Hg3  2  0.2540  0.5290  0.9223  1.0
  Hg  Hg4  2  0.4693  0.9995  0.2454  1.0
]