data_[Nb6Au1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Au  2.5400  1.3500  1.0700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9179]
_cell_length_b [5.3804]
_cell_length_c [5.4313]
_cell_angle_alpha [98.1576]
_cell_angle_beta [107.3534]
_cell_angle_gamma [94.0133]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb6AuN]
_chemical_formula_sum '[Nb6 Au1 N1]'
_cell_volume [134.8221]
_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  0.0659  0.7953  0.6450  1
  Nb  Nb1  2  0.2127  0.3509  0.9380  1
  Nb  Nb2  2  0.3921  0.9092  0.2308  1
  Au  Au3  1  0.5000  0.5000  0.5000  1
  N  N4  1  0.0000  0.0000  0.0000  1
]