data_[Ag14I14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [11.8395]
_cell_length_b [13.7803]
_cell_length_c [18.9731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [AgI]
_chemical_formula_sum '[Ag14 I14]'
_cell_volume [3095.4996]
_cell_formula_units_Z [14]
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
[
  Ag  Ag0  4  0.1012  0.6573  0.4716  1
  Ag  Ag1  4  0.1467  0.3796  0.4787  1
  Ag  Ag2  4  0.1561  0.1679  0.5159  1
  Ag  Ag3  2  0.0000  0.0000  0.5639  1
  I  I4  4  0.0020  0.2781  0.5938  1
  I  I5  4  0.2257  0.9919  0.5777  1
  I  I6  4  0.2344  0.2374  0.3844  1
  I  I7  2  0.0000  0.5000  0.3920  1
]