data_[Mg16Zn2Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1476]
_cell_length_b [4.6990]
_cell_length_c [6.8174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg8ZnHg2]
_chemical_formula_sum '[Mg16 Zn2 Hg4]'
_cell_volume [474.2609]
_cell_formula_units_Z [2]
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  4  0.0193  0.0000  0.7777  1.0
  Mg  Mg1  4  0.1006  0.5000  0.4368  1.0
  Mg  Mg2  4  0.1598  0.5000  0.9318  1.0
  Mg  Mg3  4  0.1882  0.0000  0.2586  1.0
  Zn  Zn4  2  0.0000  0.5000  0.0000  1.0
  Hg  Hg5  4  0.1801  0.0000  0.6810  1.0
]