data_[Hg1Au1I6]
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 [P-1]
_cell_length_a [7.6129]
_cell_length_b [8.1279]
_cell_length_c [8.2469]
_cell_angle_alpha [82.5069]
_cell_angle_beta [67.5139]
_cell_angle_gamma [88.8812]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgAuI6]
_chemical_formula_sum '[Hg1 Au1 I6]'
_cell_volume [467.2128]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1.0
  Au  Au1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.1163  0.0365  0.6489  1.0
  I  I3  2  0.2471  0.4762  0.1806  1.0
  I  I4  2  0.3902  0.0131  0.8862  1.0
]