data_[Tl12F12]
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 [Pba2]
_cell_length_a [7.2452]
_cell_length_b [16.5823]
_cell_length_c [18.1999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [TlF]
_chemical_formula_sum '[Tl12 F12]'
_cell_volume [2186.5861]
_cell_formula_units_Z [12]
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  4  0.0609  0.7410  0.5297  1
  Tl  Tl1  4  0.2006  0.4216  0.4146  1
  Tl  Tl2  4  0.2132  0.0484  0.5904  1
  F  F3  4  0.0948  0.5885  0.4884  1
  F  F4  4  0.1070  0.9205  0.5345  1
  F  F5  4  0.1950  0.2746  0.4424  1
]