data_[Ag6I6]
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 [Pmn2_1]
_cell_length_a [12.8376]
_cell_length_b [4.6130]
_cell_length_c [7.1826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [AgI]
_chemical_formula_sum '[Ag6 I6]'
_cell_volume [425.3512]
_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
[
  Ag  Ag0  4  0.2023  0.3190  0.6389  1.0
  Ag  Ag1  2  0.0000  0.0555  0.4990  1.0
  I  I2  4  0.1739  0.1719  0.2400  1.0
  I  I3  2  0.0000  0.5749  0.7450  1.0
]