data_[Au6I6]
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 [Pmmn]
_cell_length_a [4.5513]
_cell_length_b [14.9459]
_cell_length_c [6.6433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [AuI]
_chemical_formula_sum '[Au6 I6]'
_cell_volume [451.8973]
_cell_formula_units_Z [6]
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  4  0.0000  0.1040  0.0701  1.0
  Au  Au1  2  0.0000  0.5000  0.7514  1.0
  I  I2  4  0.0000  0.3199  0.7347  1.0
  I  I3  2  0.0000  0.0000  0.7316  1.0
]