data_[Nb6S1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1690]
_cell_length_b [5.5305]
_cell_length_c [5.9612]
_cell_angle_alpha [67.4117]
_cell_angle_beta [65.6006]
_cell_angle_gamma [62.8525]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb6SN]
_chemical_formula_sum '[Nb6 S1 N1]'
_cell_volume [134.0150]
_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  0.0402  0.7409  0.7271  1
  Nb  Nb1  2  0.2892  0.5776  0.2305  1
  Nb  Nb2  2  0.4227  0.1126  0.7013  1
  S  S3  1  0.0000  0.0000  0.0000  1
  N  N4  1  0.5000  0.5000  0.5000  1
]