data_[Nb8Tl8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0621]
_cell_length_b [7.7103]
_cell_length_c [12.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0296]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb2Tl2S5]
_chemical_formula_sum '[Nb8 Tl8 S20]'
_cell_volume [886.9669]
_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  0.1058  0.1851  0.4534  1
  Tl  Tl1  8  0.2017  0.3425  0.8108  1
  S  S2  8  0.0420  0.0997  0.6189  1
  S  S3  8  0.1877  0.4687  0.5338  1
  S  S4  4  0.0000  0.2935  0.2500  1
]