data_[Na18Au6I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.0354]
_cell_length_b [13.0354]
_cell_length_c [15.7581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na3AuI6]
_chemical_formula_sum '[Na18 Au6 I36]'
_cell_volume [2318.9033]
_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
[
  Na  Na0  18  0.0642  0.5035  0.3716  1.0
  Au  Au1  3  0.0000  0.0000  0.0000  1.0
  Au  Au2  3  0.0000  0.0000  0.5000  1.0
  I  I3  18  0.0125  0.8220  0.1043  1.0
  I  I4  18  0.0841  0.2063  0.3932  1.0
]