data_[Mg6N4]
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 [P2/c]
_cell_length_a [19.4488]
_cell_length_b [3.3723]
_cell_length_c [6.1005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Mg3N2]
_chemical_formula_sum '[Mg6 N4]'
_cell_volume [400.1166]
_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  0.3856  0.2108  0.2764  1
  Mg  Mg1  2  0.5000  0.5000  0.0000  1
  N  N2  4  0.4098  0.2818  0.6047  1
]