data_[Al4Tl2I16]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3228]
_cell_length_b [11.1357]
_cell_length_c [7.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2TlI8]
_chemical_formula_sum '[Al4 Tl2 I16]'
_cell_volume [1143.1823]
_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  0.2014  0.0000  0.6611  1.0
  Tl  Tl1  2  0.0000  0.0000  0.0000  1.0
  I  I2  8  0.1141  0.1870  0.7589  1.0
  I  I3  4  0.1250  0.5000  0.2055  1.0
  I  I4  4  0.1982  0.0000  0.3027  1.0
]