data_[Nb12H6C4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  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 [5.4089]
_cell_length_b [9.3657]
_cell_length_c [5.4292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb6H3C2N]
_chemical_formula_sum '[Nb12 H6 C4 N2]'
_cell_volume [259.2666]
_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
[
  Nb  Nb0  8  0.2483  0.1661  0.2461  1.0
  Nb  Nb1  4  0.2495  0.0000  0.7559  1.0
  H  H2  4  0.0000  0.1715  0.5000  1.0
  H  H3  2  0.0000  0.5000  0.5000  1.0
  C  C4  4  0.0000  0.3336  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.0000  1.0
]