data_[Sn1C1I3N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.7516]
_cell_length_b [5.7516]
_cell_length_c [7.2737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [SnCI3N]
_chemical_formula_sum '[Sn1 C1 I3 N1]'
_cell_volume [240.6166]
_cell_formula_units_Z [1]
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
[
  Sn  Sn0  1  0.0000  0.0000  0.9022  1
  C  C1  1  0.5000  0.5000  0.2497  1
  I  I2  2  0.0000  0.5000  0.0287  1
  I  I3  1  0.0000  0.0000  0.5330  1
  N  N4  1  0.5000  0.5000  0.4118  1
]