data_[Ti4Al4P8N24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1375]
_cell_length_b [8.5054]
_cell_length_c [5.2340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiAl(PN3)2]
_chemical_formula_sum '[Ti4 Al4 P8 N24]'
_cell_volume [415.1648]
_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  0.0000  0.1091  0.2500  1.0
  Al  Al1  4  0.0000  0.2674  0.7500  1.0
  P  P2  8  0.2093  0.4195  0.1772  1.0
  N  N3  8  0.1134  0.2643  0.1640  1.0
  N  N4  8  0.1175  0.0940  0.6767  1.0
  N  N5  8  0.1511  0.4444  0.8343  1.0
]