data_[Nb12H4C6N2]
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 [5.4879]
_cell_length_b [9.4590]
_cell_length_c [5.4313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb6H2C3N]
_chemical_formula_sum '[Nb12 H4 C6 N2]'
_cell_volume [265.2130]
_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  0.2477  0.1627  0.2602  1.0
  Nb  Nb1  4  0.2448  0.0000  0.7499  1.0
  H  H2  4  0.0000  0.3323  0.0000  1.0
  C  C3  4  0.0000  0.1638  0.5000  1.0
  C  C4  2  0.0000  0.5000  0.5000  1.0
  N  N5  2  0.0000  0.0000  0.0000  1.0
]