data_[Zr8Hg8]
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 [Pnma]
_cell_length_a [11.7714]
_cell_length_b [4.9240]
_cell_length_c [6.0714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrHg]
_chemical_formula_sum '[Zr8 Hg8]'
_cell_volume [351.9150]
_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  4  0.0554  0.2500  0.3630  1.0
  Zr  Zr1  4  0.1825  0.7500  0.1127  1.0
  Hg  Hg2  4  0.0713  0.2500  0.8598  1.0
  Hg  Hg3  4  0.1927  0.7500  0.6076  1.0
]