data_[Zr2Ti10N8]
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 [13.1140]
_cell_length_b [3.0773]
_cell_length_c [6.2119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTi5N4]
_chemical_formula_sum '[Zr2 Ti10 N8]'
_cell_volume [241.8551]
_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  2  0.0000  0.5000  0.0000  1.0
  Ti  Ti1  4  0.1648  0.0000  0.8518  1.0
  Ti  Ti2  4  0.1738  0.0000  0.3216  1.0
  Ti  Ti3  2  0.0000  0.5000  0.5000  1.0
  N  N4  4  0.0065  0.0000  0.2713  1.0
  N  N5  4  0.1746  0.5000  0.0920  1.0
]