data_[Nb8S16]
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
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.3612]
_cell_length_b [5.8198]
_cell_length_c [39.3290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NbS2]
_chemical_formula_sum '[Nb8 S16]'
_cell_volume [769.3312]
_cell_formula_units_Z [8]
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  4  0.0000  0.0928  0.8316  1.0
  Nb  Nb1  4  0.0000  0.2417  0.5019  1.0
  S  S2  4  0.0000  0.0915  0.9621  1.0
  S  S3  4  0.0000  0.0917  0.0418  1.0
  S  S4  4  0.0000  0.4259  0.7917  1.0
  S  S5  4  0.0000  0.4266  0.8714  1.0
]