data_[Zr20Al8Hg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.9245]
_cell_length_b [7.2569]
_cell_length_c [7.3198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Zr5(AlHg)2]
_chemical_formula_sum '[Zr20 Al8 Hg8]'
_cell_volume [792.7826]
_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
[
  Zr  Zr0  16  0.1272  0.1837  0.6745  1.0
  Zr  Zr1  4  0.0000  0.0000  0.0000  1.0
  Al  Al2  8  0.0000  0.1218  0.3752  1.0
  Hg  Hg3  8  0.2172  0.0000  0.0000  1.0
]