data_[Nb4Tl4F20]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8905]
_cell_length_b [7.6866]
_cell_length_c [8.3451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NbTlF5]
_chemical_formula_sum '[Nb4 Tl4 F20]'
_cell_volume [591.9631]
_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  0.0000  1.0
  Tl  Tl1  4  0.0000  0.4993  0.7500  1.0
  F  F2  8  0.0462  0.2544  0.0230  1.0
  F  F3  8  0.2057  0.0626  0.5884  1.0
  F  F4  4  0.0000  0.0032  0.7500  1.0
]