data_[Al3Tl9]
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
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [8.7658]
_cell_length_b [8.7658]
_cell_length_c [18.3391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [AlTl3]
_chemical_formula_sum '[Al3 Tl9]'
_cell_volume [1220.3609]
_cell_formula_units_Z [3]
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  3  0.0000  0.5000  0.4501  1
  Tl  Tl1  6  0.2112  0.4224  0.5683  1
  Tl  Tl2  2  0.3333  0.6667  0.3863  1
  Tl  Tl3  1  0.0000  0.0000  0.4670  1
]