data_[Zr8Hg6]
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 [P6_3/m]
_cell_length_a [8.4142]
_cell_length_b [8.4142]
_cell_length_c [4.9743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Zr4Hg3]
_chemical_formula_sum '[Zr8 Hg6]'
_cell_volume [304.9896]
_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
[
  Zr  Zr0  6  0.0239  0.7927  0.7500  1
  Zr  Zr1  2  0.3333  0.6667  0.7500  1
  Hg  Hg2  6  0.0851  0.6185  0.2500  1
]