data_[Tl6O6F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9591]
_cell_length_b [6.1998]
_cell_length_c [9.1466]
_cell_angle_alpha [87.5511]
_cell_angle_beta [87.8462]
_cell_angle_gamma [87.9942]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlOF]
_chemical_formula_sum '[Tl6 O6 F6]'
_cell_volume [280.6020]
_cell_formula_units_Z [6]
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  2  0.0481  0.3144  0.6421  1.0
  Tl  Tl1  2  0.4630  0.1621  0.3096  1.0
  Tl  Tl2  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl3  1  0.5000  0.5000  0.0000  1.0
  O  O4  2  0.1960  0.0337  0.7672  1.0
  O  O5  2  0.2206  0.3990  0.4243  1.0
  O  O6  2  0.2954  0.2240  0.0856  1.0
  F  F7  2  0.2302  0.7279  0.1387  1.0
  F  F8  2  0.2633  0.5513  0.7851  1.0
  F  F9  2  0.2936  0.8815  0.4563  1.0
]