data_[Ti4P4N12]
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 [C2/m]
_cell_length_a [12.7187]
_cell_length_b [2.9362]
_cell_length_c [5.4277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiPN3]
_chemical_formula_sum '[Ti4 P4 N12]'
_cell_volume [201.3176]
_cell_formula_units_Z [4]
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  4  0.1404  0.5000  0.3759  1.0
  P  P1  4  0.1036  0.0000  0.8267  1.0
  N  N2  4  0.0396  0.5000  0.7316  1.0
  N  N3  4  0.1358  0.0000  0.1188  1.0
  N  N4  4  0.1909  0.0000  0.6269  1.0
]