data_[Ti8N10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.6799]
_cell_length_b [6.6799]
_cell_length_c [4.1561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ti4N5]
_chemical_formula_sum '[Ti8 N10]'
_cell_volume [185.4516]
_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
[
  Ti  Ti0  8  0.1034  0.2897  0.5000  1.0
  N  N1  8  0.1078  0.3132  0.0000  1.0
  N  N2  2  0.0000  0.0000  0.5000  1.0
]