data_[Na6V12N22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  V  1.6300  1.3500  0.7775
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.5693]
_cell_length_b [10.5693]
_cell_length_c [5.1792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Na3V6N11]
_chemical_formula_sum '[Na6 V12 N22]'
_cell_volume [578.5717]
_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
[
  Na  Na0  4  0.1764  0.3236  0.9873  1
  Na  Na1  2  0.0000  0.0000  0.9911  1
  V  V2  8  0.0755  0.7880  0.5356  1
  V  V3  4  0.1193  0.6193  0.0545  1
  N  N4  8  0.0724  0.7674  0.1904  1
  N  N5  8  0.0830  0.1763  0.6258  1
  N  N6  4  0.1448  0.6448  0.6993  1
  N  N7  2  0.0000  0.5000  0.0877  1
]