data_[Nb2Ni6N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [18.1624]
_cell_length_b [5.4870]
_cell_length_c [6.8343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Nb(NiN)3]
_chemical_formula_sum '[Nb2 Ni6 N6]'
_cell_volume [681.0857]
_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  2  0.5000  0.1780  0.1511  1
  Ni  Ni1  4  0.4129  0.4689  0.4529  1
  Ni  Ni2  2  0.5000  0.3447  0.7285  1
  N  N3  4  0.4168  0.4173  0.1961  1
  N  N4  2  0.5000  0.0539  0.8707  1
]