data_[Tl8F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7782]
_cell_length_b [8.1004]
_cell_length_c [19.5020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [92.3356]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlF]
_chemical_formula_sum '[Tl8 F8]'
_cell_volume [1227.7441]
_cell_formula_units_Z [8]
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  0.0738  0.0725  0.5571  1
  Tl  Tl1  1  0.1481  0.7887  0.3983  1
  Tl  Tl2  1  0.3907  0.3573  0.4381  1
  Tl  Tl3  1  0.3974  0.6622  0.6106  1
  Tl  Tl4  1  0.5733  0.9046  0.4600  1
  Tl  Tl5  1  0.6217  0.2099  0.6152  1
  Tl  Tl6  1  0.8913  0.5833  0.5388  1
  Tl  Tl7  1  0.8944  0.2530  0.3844  1
  F  F8  1  0.0677  0.4764  0.4394  1
  F  F9  1  0.1360  0.1022  0.4319  1
  F  F10  1  0.2003  0.7903  0.5281  1
  F  F11  1  0.3484  0.2610  0.5573  1
  F  F12  1  0.5513  0.6008  0.5044  1
  F  F13  1  0.5846  0.9164  0.5880  1
  F  F14  1  0.7552  0.2160  0.4979  1
  F  F15  1  0.8658  0.8056  0.4505  1
]