data_[Na12C8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.6448]
_cell_length_b [12.4795]
_cell_length_c [6.6715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na3(CN2)2]
_chemical_formula_sum '[Na12 C8 N16]'
_cell_volume [386.7119]
_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
[
  Na  Na0  8  0.0000  0.1122  0.9156  1
  Na  Na1  4  0.0000  0.2500  0.3918  1
  C  C2  8  0.0000  0.0393  0.3622  1
  N  N3  8  0.0000  0.0760  0.5744  1
  N  N4  8  0.2500  0.0876  0.2500  1
]