data_[Zr12Hg12]
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 [Pbcm]
_cell_length_a [6.6984]
_cell_length_b [15.2009]
_cell_length_c [5.1202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [ZrHg]
_chemical_formula_sum '[Zr12 Hg12]'
_cell_volume [521.3468]
_cell_formula_units_Z [12]
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  0.1198  0.1633  0.7500  1
  Zr  Zr1  4  0.3702  0.6592  0.7500  1
  Zr  Zr2  4  0.3769  0.1802  0.2500  1
  Hg  Hg3  4  0.1207  0.0126  0.2500  1
  Hg  Hg4  4  0.1318  0.6746  0.2500  1
  Hg  Hg5  4  0.3736  0.5041  0.2500  1
]