data_[Ba8Nb16C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.4214]
_cell_length_b [9.4214]
_cell_length_c [9.4214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [BaNb2C]
_chemical_formula_sum '[Ba8 Nb16 C8]'
_cell_volume [836.2602]
_cell_formula_units_Z [8]
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
[
  Ba  Ba0  8  0.0000  0.0000  0.0000  1
  Nb  Nb1  16  0.1250  0.1250  0.6250  1
  C  C2  8  0.0000  0.0000  0.5000  1
]