data_[Zr20Si8Hg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Si  1.9000  1.1000  0.5400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.9355]
_cell_length_b [7.0352]
_cell_length_c [7.1101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Zr5(SiHg)2]
_chemical_formula_sum '[Zr20 Si8 Hg8]'
_cell_volume [747.0839]
_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  0.1209  0.1834  0.6756  1
  Zr  Zr1  4  0.0000  0.0000  0.0000  1
  Si  Si2  8  0.0000  0.1195  0.3777  1
  Hg  Hg3  8  0.2209  0.0000  0.0000  1
]