data_[Zr2Ti4N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.0212]
_cell_length_b [3.0212]
_cell_length_c [15.9672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zr2Ti4N3]
_chemical_formula_sum '[Zr2 Ti4 N3]'
_cell_volume [126.2139]
_cell_formula_units_Z [1]
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
[
  Zr  Zr0  1  0.0000  0.0000  0.0756  1
  Zr  Zr1  1  0.0000  0.0000  0.8889  1
  Ti  Ti2  1  0.0000  0.0000  0.2532  1
  Ti  Ti3  1  0.0000  0.0000  0.4131  1
  Ti  Ti4  1  0.3333  0.6667  0.5641  1
  Ti  Ti5  1  0.3333  0.6667  0.7249  1
  N  N6  1  0.0000  0.0000  0.6461  1
  N  N7  1  0.3333  0.6667  0.3269  1
  N  N8  1  0.3333  0.6667  0.9846  1
]