data_[Mg2Ti1Nb1N4]
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
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.2971]
_cell_length_b [3.0588]
_cell_length_c [5.3979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Mg2TiNbN4]
_chemical_formula_sum '[Mg2 Ti1 Nb1 N4]'
_cell_volume [82.7388]
_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
[
  Mg  Mg0  1  0.0000  0.5000  0.5000  1.0
  Mg  Mg1  1  0.5000  0.0000  0.5000  1.0
  Ti  Ti2  1  0.0000  0.0000  0.0000  1.0
  Nb  Nb3  1  0.5000  0.5000  0.0000  1.0
  N  N4  2  0.2420  0.5000  0.2347  1.0
  N  N5  2  0.2492  0.0000  0.7588  1.0
]