data_[Pt4I8N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pt  2.2800  1.3500  0.8050
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.5032]
_cell_length_b [5.5032]
_cell_length_c [12.9336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [PtI2N]
_chemical_formula_sum '[Pt4 I8 N4]'
_cell_volume [391.6972]
_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
[
  Pt  Pt0  4  0.0000  0.0000  0.0000  1
  I  I1  8  0.2058  0.2500  0.6250  1
  N  N2  4  0.0000  0.0000  0.5000  1
]