data_[Nb20S8]
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/c]
_cell_length_a [13.9885]
_cell_length_b [5.5779]
_cell_length_c [6.0166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb5S2]
_chemical_formula_sum '[Nb20 S8]'
_cell_volume [467.2968]
_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  0.0929  0.0774  0.9173  1.0
  Nb  Nb1  8  0.2239  0.3691  0.2772  1.0
  Nb  Nb2  4  0.0000  0.4073  0.2500  1.0
  S  S3  8  0.1134  0.3267  0.5842  1.0
]