data_[Mg8N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.2243]
_cell_length_b [10.2218]
_cell_length_c [5.2413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Mg2N]
_chemical_formula_sum '[Mg8 N4]'
_cell_volume [172.7429]
_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  4  0.0000  0.2453  0.7310  1
  Mg  Mg1  2  0.0000  0.0000  0.0480  1
  Mg  Mg2  2  0.0000  0.5000  0.1014  1
  N  N3  4  0.0000  0.3544  0.3949  1
]