data_[Li1Tl2I1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5190]
_cell_length_b [5.9952]
_cell_length_c [6.6336]
_cell_angle_alpha [71.2219]
_cell_angle_beta [67.3461]
_cell_angle_gamma [88.8850]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiTl2IF6]
_chemical_formula_sum '[Li1 Tl2 I1 F6]'
_cell_volume [190.3956]
_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
[
  Li  Li0  1  0.5000  0.5000  0.0000  1.0
  Tl  Tl1  2  0.2323  0.7254  0.5100  1.0
  I  I2  1  0.0000  0.0000  0.0000  1.0
  F  F3  2  0.2192  0.3193  0.8990  1.0
  F  F4  2  0.2560  0.4213  0.3217  1.0
  F  F5  2  0.3405  0.8449  0.9047  1.0
]