data_[Ti2Tl6I4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [C2/m]
_cell_length_a [15.7216]
_cell_length_b [7.0248]
_cell_length_c [5.8914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiTl3(IF3)2]
_chemical_formula_sum '[Ti2 Tl6 I4 F12]'
_cell_volume [648.9514]
_cell_formula_units_Z [2]
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
[
  Ti  Ti0  2  0.0000  0.0000  0.5000  1
  Tl  Tl1  4  0.2500  0.2500  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.0000  1
  I  I3  4  0.1900  0.5000  0.9848  1
  F  F4  8  0.0174  0.1941  0.2850  1
  F  F5  4  0.1211  0.0000  0.5813  1
]