data_[Na6I4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3202]
_cell_length_b [4.9347]
_cell_length_c [18.0078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na3(IN)2]
_chemical_formula_sum '[Na6 I4 N4]'
_cell_volume [383.9118]
_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
[
  Na  Na0  4  0.0000  0.0000  0.3584  1
  Na  Na1  2  0.0000  0.0000  0.0000  1
  I  I2  4  0.0000  0.0000  0.1679  1
  N  N3  4  0.1370  0.5000  0.0000  1
]