data_[Al4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.0818]
_cell_length_b [2.8023]
_cell_length_c [7.0979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlN]
_chemical_formula_sum '[Al4 N4]'
_cell_volume [101.0662]
_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
[
  Al  Al0  2  0.3723  0.5000  0.6553  1
  Al  Al1  2  0.4028  0.0000  0.3120  1
  N  N2  2  0.3857  0.0000  0.8738  1
  N  N3  2  0.3891  0.0000  0.0418  1
]