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 [Pmn2_1]
_cell_length_a [14.3364]
_cell_length_b [4.6970]
_cell_length_c [6.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [AuI]
_chemical_formula_sum '[Au6 I6]'
_cell_volume [456.9343]
_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  0.1036  0.9114  0.4333  1.0
  Au  Au1  2  0.0000  0.4205  0.6379  1.0
  I  I2  4  0.1815  0.2803  0.6768  1.0
  I  I3  2  0.0000  0.6918  0.1440  1.0
]