data_[K12V4C20N20O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  V  1.6300  1.3500  0.7775
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.1455]
_cell_length_b [8.4246]
_cell_length_c [9.5027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K3VC5N5O]
_chemical_formula_sum '[K12 V4 C20 N20 O4]'
_cell_volume [1052.3886]
_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
[
  K  K0  4  0.0132  0.8714  0.2394  1
  K  K1  4  0.0241  0.3708  0.2199  1
  K  K2  4  0.2489  0.6247  0.5034  1
  V  V3  4  0.2244  0.1276  0.4173  1
  C  C4  4  0.1329  0.3017  0.5128  1
  C  C5  4  0.1344  0.9527  0.5133  1
  C  C6  4  0.1611  0.8018  0.8982  1
  C  C7  4  0.1613  0.4529  0.9023  1
  C  C8  4  0.2075  0.6298  0.1313  1
  N  N9  4  0.0816  0.4018  0.5616  1
  N  N10  4  0.0836  0.8517  0.5616  1
  N  N11  4  0.0990  0.9019  0.8923  1
  N  N12  4  0.1002  0.3509  0.8999  1
  N  N13  4  0.1648  0.6295  0.2401  1
  O  O14  4  0.1698  0.1265  0.2576  1
]