data_[Au8I40N8]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5342]
_cell_length_b [21.6439]
_cell_length_c [7.4354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AuI5N]
_chemical_formula_sum '[Au8 I40 N8]'
_cell_volume [2178.0751]
_cell_formula_units_Z [8]
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  0.0000  0.0000  1
  Au  Au1  4  0.0831  0.2500  0.7382  1
  I  I2  8  0.0672  0.0556  0.2983  1
  I  I3  8  0.0862  0.1286  0.7379  1
  I  I4  8  0.1670  0.6856  0.9515  1
  I  I5  8  0.1867  0.5345  0.9117  1
  I  I6  4  0.0219  0.7500  0.5605  1
  I  I7  4  0.1855  0.2500  0.0412  1
  N  N8  8  0.1694  0.6117  0.4715  1
]