data_[Na1Zr3N5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5321]
_cell_length_b [5.5321]
_cell_length_c [4.5517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [NaZr3N5]
_chemical_formula_sum '[Na1 Zr3 N5]'
_cell_volume [120.6407]
_cell_formula_units_Z [1]
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
[
  Na  Na0  1  0.0000  0.0000  0.0000  1
  Zr  Zr1  3  0.0000  0.5000  0.5000  1
  N  N2  4  0.3333  0.6667  0.1476  1
  N  N3  1  0.0000  0.0000  0.5000  1
]