data_[Al6Tl6]
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 [Cm]
_cell_length_a [11.7027]
_cell_length_b [3.2348]
_cell_length_c [7.8263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlTl]
_chemical_formula_sum '[Al6 Tl6]'
_cell_volume [295.2870]
_cell_formula_units_Z [6]
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  0.3103  0.0000  0.7081  1
  Al  Al1  2  0.4142  0.5000  0.9697  1
  Al  Al2  2  0.4885  0.0000  0.2464  1
  Tl  Tl3  2  0.0396  0.0000  0.5898  1
  Tl  Tl4  2  0.1523  0.5000  0.9596  1
  Tl  Tl5  2  0.2617  0.5000  0.3598  1
]