data_[Nb3C2O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.1636]
_cell_length_b [3.1636]
_cell_length_c [22.2815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Nb3(CO)2]
_chemical_formula_sum '[Nb3 C2 O2]'
_cell_volume [193.1234]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.6153  1
  Nb  Nb1  1  0.6667  0.3333  0.5000  1
  C  C2  2  0.0000  0.0000  0.4396  1
  O  O3  2  0.6667  0.3333  0.6634  1
]