data_[Au20I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [18.3423]
_cell_length_b [18.7209]
_cell_length_c [16.2945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [AuI]
_chemical_formula_sum '[Au20 I20]'
_cell_volume [5595.2902]
_cell_formula_units_Z [20]
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
[
  Au  Au0  8  0.0738  0.1303  0.5075  1
  Au  Au1  8  0.1274  0.4273  0.4906  1
  Au  Au2  4  0.2500  0.2500  0.5040  1
  I  I3  8  0.1025  0.2781  0.4917  1
  I  I4  8  0.2247  0.0999  0.5161  1
  I  I5  2  0.0000  0.0000  0.5239  1
  I  I6  2  0.0000  0.5000  0.4444  1
]