data_[Na9Tl9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [10.0437]
_cell_length_b [10.0437]
_cell_length_c [20.1058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [NaTl]
_chemical_formula_sum '[Na9 Tl9]'
_cell_volume [1756.4666]
_cell_formula_units_Z [9]
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
[
  Na  Na0  6  0.1957  0.3913  0.6111  1
  Na  Na1  2  0.3333  0.6667  0.3572  1
  Na  Na2  1  0.0000  0.0000  0.3720  1
  Tl  Tl3  6  0.1723  0.3446  0.4448  1
  Tl  Tl4  2  0.3333  0.6667  0.5136  1
  Tl  Tl5  1  0.0000  0.0000  0.5509  1
]