data_[Nb6Ru3N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ru  2.2000  1.3000  0.6610
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0726]
_cell_length_b [3.0726]
_cell_length_c [20.4695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Nb2RuN]
_chemical_formula_sum '[Nb6 Ru3 N3]'
_cell_volume [167.3608]
_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  0.0622  1
  Nb  Nb1  3  0.0000  0.0000  0.2723  1
  Ru  Ru2  3  0.0000  0.0000  0.4980  1
  N  N3  3  0.0000  0.0000  0.6675  1
]