data_[Al3Tl6Cl14]
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 [P3]
_cell_length_a [11.6691]
_cell_length_b [11.6691]
_cell_length_c [6.4845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Al3(Tl3Cl7)2]
_chemical_formula_sum '[Al3 Tl6 Cl14]'
_cell_volume [764.6848]
_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
[
  Al  Al0  1  0.0000  0.0000  0.8100  1
  Al  Al1  1  0.3333  0.6667  0.3584  1
  Al  Al2  1  0.6667  0.3333  0.4788  1
  Tl  Tl3  3  0.0106  0.4641  0.7953  1
  Tl  Tl4  3  0.3152  0.2248  0.2404  1
  Cl  Cl5  3  0.0588  0.1960  0.9265  1
  Cl  Cl6  3  0.2070  0.7390  0.4738  1
  Cl  Cl7  3  0.4763  0.2657  0.6866  1
  Cl  Cl8  3  0.5376  0.1434  0.2749  1
  Cl  Cl9  1  0.0000  0.0000  0.4774  1
  Cl  Cl10  1  0.3333  0.6667  0.0260  1
]