data_[Ag4I4]
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 [P6_3mc]
_cell_length_a [4.6207]
_cell_length_b [4.6207]
_cell_length_c [15.7286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [AgI]
_chemical_formula_sum '[Ag4 I4]'
_cell_volume [290.8339]
_cell_formula_units_Z [4]
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  2  0.0000  0.0000  0.1793  1.0
  Ag  Ag1  2  0.3333  0.6667  0.0707  1.0
  I  I2  2  0.0000  0.0000  0.4936  1.0
  I  I3  2  0.3333  0.6667  0.2564  1.0
]