data_[Tl1Au1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1876]
_cell_length_b [5.4196]
_cell_length_c [5.9250]
_cell_angle_alpha [88.5391]
_cell_angle_beta [66.1507]
_cell_angle_gamma [66.2688]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlAuF6]
_chemical_formula_sum '[Tl1 Au1 F6]'
_cell_volume [137.5859]
_cell_formula_units_Z [1]
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
[
  Tl  Tl0  1  0.0000  0.5000  0.5000  1.0
  Au  Au1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.1264  0.0931  0.2464  1.0
  F  F3  2  0.1774  0.2227  0.7743  1.0
  F  F4  2  0.4372  0.4470  0.2808  1.0
]