data_[Mg24Hg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [11.4388]
_cell_length_b [11.4388]
_cell_length_c [5.5542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Mg3Hg]
_chemical_formula_sum '[Mg24 Hg8]'
_cell_volume [726.7478]
_cell_formula_units_Z [8]
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  0.0297  0.1387  0.7234  1
  Mg  Mg1  8  0.0809  0.6043  0.4766  1
  Mg  Mg2  8  0.1792  0.7223  0.9950  1
  Hg  Hg3  8  0.0406  0.2092  0.2246  1
]