data_[Hg12Au2I4]
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 [P4_2/mnm]
_cell_length_a [6.1449]
_cell_length_b [6.1449]
_cell_length_c [17.5798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Hg6AuI2]
_chemical_formula_sum '[Hg12 Au2 I4]'
_cell_volume [663.8155]
_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
[
  Hg  Hg0  8  0.2197  0.7803  0.3863  1.0
  Hg  Hg1  4  0.1719  0.8281  0.0000  1.0
  Au  Au2  2  0.0000  0.0000  0.5000  1.0
  I  I3  4  0.0000  0.0000  0.2160  1.0
]