data_[Nb12C4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.5199]
_cell_length_b [9.4897]
_cell_length_c [5.4341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb3CN2]
_chemical_formula_sum '[Nb12 C4 N8]'
_cell_volume [268.7854]
_cell_formula_units_Z [4]
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  0.2321  0.4205  0.9883  1
  Nb  Nb1  4  0.2500  0.2500  0.5000  1
  C  C2  4  0.0000  0.4109  0.2500  1
  N  N3  4  0.0000  0.0801  0.2500  1
  N  N4  4  0.0000  0.2439  0.7500  1
]