data_[V12H2C2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [4.8689]
_cell_length_b [4.8689]
_cell_length_c [9.2245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [V6HCN]
_chemical_formula_sum '[V12 H2 C2 N2]'
_cell_volume [189.3791]
_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
[
  V  V0  12  0.0026  0.3328  0.1245  1.0
  H  H1  2  0.3333  0.6667  0.2500  1.0
  C  C2  2  0.3333  0.6667  0.7500  1.0
  N  N3  2  0.0000  0.0000  0.0000  1.0
]