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 [Pm]
_cell_length_a [4.8975]
_cell_length_b [2.8803]
_cell_length_c [8.4670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8726]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TiPN3]
_chemical_formula_sum '[Ti2 P2 N6]'
_cell_volume [119.3745]
_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  1  0.3721  0.0000  0.5124  1
  Ti  Ti1  1  0.8867  0.5000  0.7753  1
  P  P2  1  0.3531  0.0000  0.8984  1
  P  P3  1  0.8251  0.5000  0.3890  1
  N  N4  1  0.1555  0.5000  0.4131  1
  N  N5  1  0.1834  0.0000  0.7208  1
  N  N6  1  0.2395  0.5000  0.9719  1
  N  N7  1  0.6752  0.5000  0.5663  1
  N  N8  1  0.6808  0.0000  0.8743  1
  N  N9  1  0.7038  0.0000  0.3150  1
]