data_[Al2Tl6Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1564]
_cell_length_b [7.9829]
_cell_length_c [12.5810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al(TlCl2)3]
_chemical_formula_sum '[Al2 Tl6 Cl12]'
_cell_volume [604.6633]
_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  0.2867  0.5635  0.2618  1.0
  Tl  Tl2  2  0.5000  0.0000  0.5000  1.0
  Cl  Cl3  4  0.1156  0.5509  0.7114  1.0
  Cl  Cl4  4  0.2185  0.2454  0.0626  1.0
  Cl  Cl5  4  0.3027  0.6574  0.5287  1.0
]