data_[Al2Tl6F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0494]
_cell_length_b [6.7211]
_cell_length_c [10.8267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlTl3F6]
_chemical_formula_sum '[Al2 Tl6 F12]'
_cell_volume [368.2040]
_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
[
  Al  Al0  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.2509  0.0321  0.7604  1.0
  Tl  Tl2  2  0.5000  0.0000  0.5000  1.0
  F  F3  4  0.1107  0.2188  0.9450  1.0
  F  F4  4  0.2468  0.0571  0.1966  1.0
  F  F5  4  0.2481  0.6531  0.4933  1.0
]