data_[Hg16Au4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3614]
_cell_length_b [8.8160]
_cell_length_c [6.8598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg4AuI]
_chemical_formula_sum '[Hg16 Au4 I4]'
_cell_volume [745.0207]
_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
[
  Hg  Hg0  8  0.1373  0.2820  0.6155  1.0
  Hg  Hg1  4  0.0000  0.2862  0.0000  1.0
  Hg  Hg2  4  0.2374  0.0000  0.7428  1.0
  Au  Au3  4  0.0380  0.5000  0.3120  1.0
  I  I4  4  0.1528  0.0000  0.1632  1.0
]