data_[Zr6Hg6]
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 [Cm]
_cell_length_a [11.5457]
_cell_length_b [3.3324]
_cell_length_c [7.2818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrHg]
_chemical_formula_sum '[Zr6 Hg6]'
_cell_volume [266.2844]
_cell_formula_units_Z [6]
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  2  0.0364  0.0000  0.5750  1.0
  Zr  Zr1  2  0.1876  0.5000  0.3717  1.0
  Zr  Zr2  2  0.2015  0.5000  0.9107  1.0
  Hg  Hg3  2  0.0199  0.0000  0.0326  1.0
  Hg  Hg4  2  0.3449  0.0000  0.7021  1.0
  Hg  Hg5  2  0.3764  0.0000  0.2411  1.0
]