data_[Al2Tl6Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5386]
_cell_length_b [8.3568]
_cell_length_c [13.0855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al(TlBr2)3]
_chemical_formula_sum '[Al2 Tl6 Br12]'
_cell_volume [695.3837]
_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  0.2924  0.0734  0.7616  1.0
  Tl  Tl2  2  0.5000  0.0000  0.5000  1.0
  Br  Br3  4  0.1059  0.0510  0.2165  1.0
  Br  Br4  4  0.2215  0.7452  0.0666  1.0
  Br  Br5  4  0.3142  0.1610  0.0354  1.0
]