data_[Nb16S8]
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 [C2/m]
_cell_length_a [13.8543]
_cell_length_b [3.3806]
_cell_length_c [9.1914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2S]
_chemical_formula_sum '[Nb16 S8]'
_cell_volume [430.0276]
_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  0.0805  0.0000  0.3915  1.0
  Nb  Nb1  4  0.0897  0.5000  0.6575  1.0
  Nb  Nb2  4  0.2115  0.0000  0.1209  1.0
  Nb  Nb3  4  0.2405  0.5000  0.3770  1.0
  S  S4  4  0.0769  0.5000  0.1892  1.0
  S  S5  4  0.1505  0.0000  0.8582  1.0
]