data_[Nb4Tl4Cl24]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3436]
_cell_length_b [6.4840]
_cell_length_c [12.5132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NbTlCl6]
_chemical_formula_sum '[Nb4 Tl4 Cl24]'
_cell_volume [980.5044]
_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  0.2500  0.2500  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1186  0.7500  1.0
  Cl  Cl2  8  0.0808  0.3820  0.3962  1.0
  Cl  Cl3  8  0.1549  0.0497  0.0403  1.0
  Cl  Cl4  8  0.2141  0.4155  0.6593  1.0
]