data_[Nb8B4C2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [5.8428]
_cell_length_b [5.8429]
_cell_length_c [5.9034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [Nb4B2CN]
_chemical_formula_sum '[Nb8 B4 C2 N2]'
_cell_volume [201.5399]
_cell_formula_units_Z [2]
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  0.2496  0.2592  0.0999  1
  B  B1  4  0.0000  0.5000  0.3366  1
  C  C2  2  0.0000  0.0000  0.0000  1
  N  N3  2  0.0000  0.0000  0.5000  1
]