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 [7.5816]
_cell_length_b [8.0976]
_cell_length_c [8.2197]
_cell_angle_alpha [82.6394]
_cell_angle_beta [68.0096]
_cell_angle_gamma [89.1304]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgAuI6]
_chemical_formula_sum '[Hg1 Au1 I6]'
_cell_volume [463.7622]
_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
  Au  Au1  1  0.0000  0.0000  0.0000  1
  I  I2  2  0.1166  0.0363  0.6478  1
  I  I3  2  0.2472  0.4763  0.1810  1
  I  I4  2  0.3919  0.0133  0.8850  1
]