data_[Zr8Ti4N8]
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 [C2/m]
_cell_length_a [10.2186]
_cell_length_b [4.6936]
_cell_length_c [6.2634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2TiN2]
_chemical_formula_sum '[Zr8 Ti4 N8]'
_cell_volume [274.6142]
_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
[
  Zr  Zr0  4  0.0169  0.0000  0.7604  1
  Zr  Zr1  4  0.1715  0.5000  0.5988  1
  Ti  Ti2  4  0.1472  0.5000  0.1026  1
  N  N3  4  0.0059  0.5000  0.7596  1
  N  N4  4  0.1725  0.0000  0.5899  1
]