data_[I4N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.9939]
_cell_length_b [9.0721]
_cell_length_c [17.5541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [I2N3]
_chemical_formula_sum '[I4 N6]'
_cell_volume [954.5428]
_cell_formula_units_Z [2]
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
[
  I  I0  4  0.3649  0.2600  0.5871  1
  N  N1  4  0.3759  0.3687  0.4416  1
  N  N2  2  0.3757  0.5000  0.4426  1
]