data_[Nb4Tl4S16]
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 [7.7784]
_cell_length_b [13.8300]
_cell_length_c [6.5746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NbTlS4]
_chemical_formula_sum '[Nb4 Tl4 S16]'
_cell_volume [706.8035]
_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  4  0.0000  0.0555  0.2500  1
  Tl  Tl1  4  0.0000  0.3679  0.7500  1
  S  S2  8  0.0870  0.2133  0.1355  1
  S  S3  8  0.2135  0.0074  0.9792  1
]