data_[Au9I3]
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 [P-62m]
_cell_length_a [10.3233]
_cell_length_b [10.3233]
_cell_length_c [15.0013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Au3I]
_chemical_formula_sum '[Au9 I3]'
_cell_volume [1384.4949]
_cell_formula_units_Z [3]
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  6  0.2004  0.5007  0.5000  1
  Au  Au1  3  0.0000  0.6033  0.5000  1
  I  I2  3  0.0000  0.2093  0.5000  1
]