data_[Ti1I4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0870]
_cell_length_b [6.2576]
_cell_length_c [7.2624]
_cell_angle_alpha [89.4650]
_cell_angle_beta [87.6947]
_cell_angle_gamma [87.5804]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti(I2N)2]
_chemical_formula_sum '[Ti1 I4 N2]'
_cell_volume [230.7789]
_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
[
  Ti  Ti0  1  0.0000  0.0000  0.0000  1
  I  I1  2  0.0104  0.7067  0.7122  1
  I  I2  2  0.3982  0.7278  0.1909  1
  N  N3  2  0.2770  0.1383  0.8844  1
]