data_[Mg8Nb4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Nb  1.6000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5721]
_cell_length_b [6.2073]
_cell_length_c [5.7503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg2NbN3]
_chemical_formula_sum '[Mg8 Nb4 N12]'
_cell_volume [302.1371]
_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
[
  Mg  Mg0  8  0.1649  0.0807  0.5774  1.0
  Nb  Nb1  4  0.0000  0.4110  0.7500  1.0
  N  N2  8  0.1573  0.4299  0.5742  1.0
  N  N3  4  0.0000  0.0984  0.7500  1.0
]