data_[Nb18C9N3]
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 [R3]
_cell_length_a [5.4553]
_cell_length_b [5.4553]
_cell_length_c [15.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Nb6C3N]
_chemical_formula_sum '[Nb18 C9 N3]'
_cell_volume [392.7309]
_cell_formula_units_Z [3]
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  9  0.0011  0.3255  0.7500  1.0
  Nb  Nb1  9  0.0020  0.6775  0.2500  1.0
  C  C2  3  0.0000  0.0000  0.3406  1.0
  C  C3  3  0.0000  0.0000  0.6597  1.0
  C  C4  3  0.0000  0.0000  0.8409  1.0
  N  N5  3  0.0000  0.0000  0.1587  1.0
]