data_[Mg6B2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5645]
_cell_length_b [3.5645]
_cell_length_c [16.1608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mg3BN3]
_chemical_formula_sum '[Mg6 B2 N6]'
_cell_volume [177.8291]
_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  4  0.3333  0.6667  0.6225  1.0
  Mg  Mg1  2  0.0000  0.0000  0.2500  1.0
  B  B2  2  0.0000  0.0000  0.0000  1.0
  N  N3  4  0.0000  0.0000  0.0834  1.0
  N  N4  2  0.3333  0.6667  0.7500  1.0
]