data_[Mg8Ti2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4645]
_cell_length_b [5.4827]
_cell_length_c [8.2844]
_cell_angle_alpha [70.7110]
_cell_angle_beta [83.6080]
_cell_angle_gamma [68.9297]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg4TiN4]
_chemical_formula_sum '[Mg8 Ti2 N8]'
_cell_volume [218.6001]
_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
[
  Mg  Mg0  2  0.2454  0.7598  0.9972  1.0
  Mg  Mg1  2  0.2579  0.5213  0.4130  1.0
  Mg  Mg2  2  0.2631  0.9455  0.5745  1.0
  Mg  Mg3  2  0.2727  0.1762  0.2039  1.0
  Ti  Ti4  2  0.2778  0.3930  0.7696  1.0
  N  N5  2  0.0071  0.6914  0.6083  1.0
  N  N6  2  0.1595  0.1807  0.9729  1.0
  N  N7  2  0.4899  0.1906  0.6210  1.0
  N  N8  2  0.4939  0.5850  0.8042  1.0
]