data_[V12H6C2N4]
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 [C2/m]
_cell_length_a [12.4899]
_cell_length_b [2.8638]
_cell_length_c [5.7160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V6H3CN2]
_chemical_formula_sum '[V12 H6 C2 N4]'
_cell_volume [199.1933]
_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  4  0.0027  0.0000  0.2488  1.0
  V  V1  4  0.1662  0.5000  0.0884  1.0
  V  V2  4  0.1676  0.5000  0.5828  1.0
  H  H3  4  0.1659  0.0000  0.8332  1.0
  H  H4  2  0.0000  0.5000  0.5000  1.0
  C  C5  2  0.0000  0.5000  0.0000  1.0
  N  N6  4  0.1673  0.0000  0.3347  1.0
]