data_[Nb12C9]
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
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1580]
_cell_length_b [3.1580]
_cell_length_c [30.8377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Nb4C3]
_chemical_formula_sum '[Nb12 C9]'
_cell_volume [266.3466]
_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  3  0.0000  0.0000  0.2089  1.0
  Nb  Nb1  3  0.0000  0.0000  0.3737  1.0
  Nb  Nb2  3  0.0000  0.0000  0.6248  1.0
  Nb  Nb3  3  0.0000  0.0000  0.7943  1.0
  C  C4  3  0.0000  0.0000  0.0843  1.0
  C  C5  3  0.0000  0.0000  0.5032  1.0
  C  C6  3  0.0000  0.0000  0.9958  1.0
]