data_[Zr16Hg24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.2157]
_cell_length_b [14.7246]
_cell_length_c [5.9194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Zr2Hg3]
_chemical_formula_sum '[Zr16 Hg24]'
_cell_volume [890.4064]
_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
[
  Zr  Zr0  16  0.0534  0.1956  0.8667  1.0
  Hg  Hg1  16  0.0599  0.1090  0.3974  1.0
  Hg  Hg2  8  0.0000  0.0000  0.9718  1.0
]