data_[Al4Tl2Cl16]
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 [C2/m]
_cell_length_a [13.1657]
_cell_length_b [9.2222]
_cell_length_c [6.4250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2TlCl8]
_chemical_formula_sum '[Al4 Tl2 Cl16]'
_cell_volume [769.3270]
_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  4  0.1980  0.0000  0.6582  1.0
  Tl  Tl1  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  8  0.1142  0.1871  0.7531  1.0
  Cl  Cl3  4  0.1443  0.5000  0.2100  1.0
  Cl  Cl4  4  0.1876  0.0000  0.3148  1.0
]