data_[Zr10Ti2N8]
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 [13.8908]
_cell_length_b [3.2448]
_cell_length_c [6.5054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr5TiN4]
_chemical_formula_sum '[Zr10 Ti2 N8]'
_cell_volume [284.9394]
_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
[
  Zr  Zr0  4  0.1637  0.0000  0.8462  1.0
  Zr  Zr1  4  0.1655  0.0000  0.3197  1.0
  Zr  Zr2  2  0.0000  0.5000  0.5000  1.0
  Ti  Ti3  2  0.0000  0.5000  0.0000  1.0
  N  N4  4  0.0019  0.0000  0.2404  1.0
  N  N5  4  0.1622  0.5000  0.0818  1.0
]