data_[Mg16Hg4Pd2]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.7641]
_cell_length_b [4.7214]
_cell_length_c [6.7485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg8Hg2Pd]
_chemical_formula_sum '[Mg16 Hg4 Pd2]'
_cell_volume [461.7761]
_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  0.0181  0.0000  0.7889  1.0
  Mg  Mg1  4  0.1003  0.5000  0.4265  1.0
  Mg  Mg2  4  0.1564  0.5000  0.9273  1.0
  Mg  Mg3  4  0.1873  0.0000  0.2547  1.0
  Hg  Hg4  4  0.1803  0.0000  0.6799  1.0
  Pd  Pd5  2  0.0000  0.5000  0.0000  1.0
]