data_[Nb12H2C4N6]
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 [5.4234]
_cell_length_b [9.3831]
_cell_length_c [5.4981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb6HC2N3]
_chemical_formula_sum '[Nb12 H2 C4 N6]'
_cell_volume [264.5171]
_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  0.2375  0.1607  0.2378  1.0
  Nb  Nb1  4  0.2469  0.0000  0.7659  1.0
  H  H2  2  0.0000  0.0000  0.0000  1.0
  C  C3  4  0.0000  0.3340  0.0000  1.0
  N  N4  4  0.0000  0.1707  0.5000  1.0
  N  N5  2  0.0000  0.5000  0.5000  1.0
]