data_[Ti2P2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [2.8247]
_cell_length_b [5.1582]
_cell_length_c [7.7435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TiPN3]
_chemical_formula_sum '[Ti2 P2 N6]'
_cell_volume [112.8252]
_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  2  0.0000  0.5000  0.5746  1.0
  P  P1  2  0.0000  0.5000  0.2021  1.0
  N  N2  4  0.0000  0.2610  0.3515  1.0
  N  N3  2  0.0000  0.0000  0.9022  1.0
]