data_[Nb4Tl28S24]
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 [Ibam]
_cell_length_a [7.7082]
_cell_length_b [12.9544]
_cell_length_c [18.0401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [NbTl7S6]
_chemical_formula_sum '[Nb4 Tl28 S24]'
_cell_volume [1801.3770]
_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  0.0000  0.2500  1
  Tl  Tl1  16  0.2123  0.6752  0.1143  1
  Tl  Tl2  8  0.2029  0.0787  0.5000  1
  Tl  Tl3  4  0.0000  0.5000  0.2500  1
  S  S4  16  0.1785  0.1010  0.3220  1
  S  S5  8  0.0471  0.2506  0.0000  1
]