data_[Zr4Al4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1534]
_cell_length_b [3.1299]
_cell_length_c [6.4518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrAlN]
_chemical_formula_sum '[Zr4 Al4 N4]'
_cell_volume [164.6462]
_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
[
  Zr  Zr0  4  0.1983  0.2500  0.4349  1
  Al  Al1  4  0.0158  0.2500  0.8285  1
  N  N2  4  0.0934  0.7500  0.6713  1
]