data_[Nb16S4N4]
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 [I4_1md]
_cell_length_a [7.5821]
_cell_length_b [7.5821]
_cell_length_c [6.7572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [Nb4SN]
_chemical_formula_sum '[Nb16 S4 N4]'
_cell_volume [388.4624]
_cell_formula_units_Z [4]
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  0.0000  0.2814  0.5186  1
  Nb  Nb1  8  0.0000  0.3064  0.9804  1
  S  S2  4  0.0000  0.0000  0.0121  1
  N  N3  4  0.0000  0.0000  0.4899  1
]