data_[Mg6Al2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.8929]
_cell_length_b [16.2495]
_cell_length_c [12.0626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Mg3AlN3]
_chemical_formula_sum '[Mg6 Al2 N6]'
_cell_volume [1035.9653]
_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  0.2489  0.4671  0.0141  1
  Mg  Mg1  2  0.5357  0.4616  0.7734  1
  Mg  Mg2  2  0.9665  0.4838  0.2840  1
  Al  Al3  2  0.6513  0.4955  0.4935  1
  N  N4  2  0.3317  0.4872  0.8643  1
  N  N5  2  0.6193  0.4998  0.1372  1
  N  N6  2  0.8796  0.4891  0.9335  1
]