data_[Al4I12N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.0430]
_cell_length_b [13.3918]
_cell_length_c [7.9676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [AlI3N5]
_chemical_formula_sum '[Al4 I12 N20]'
_cell_volume [751.4907]
_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
[
  Al  Al0  4  0.0000  0.1709  0.2500  1
  I  I1  8  0.2283  0.0000  0.0000  1
  I  I2  4  0.0000  0.2685  0.7500  1
  N  N3  8  0.0000  0.0913  0.0539  1
  N  N4  8  0.2154  0.3603  0.7500  1
  N  N5  4  0.0000  0.3139  0.2500  1
]