data_[Na36Tl21Sn3]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.7712]
_cell_length_b [14.7712]
_cell_length_c [9.9004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na12Tl7Sn]
_chemical_formula_sum '[Na36 Tl21 Sn3]'
_cell_volume [1870.7499]
_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
[
  Na  Na0  18  0.0347  0.2446  0.4319  1
  Na  Na1  18  0.0523  0.8011  0.9372  1
  Tl  Tl2  18  0.0051  0.8593  0.2476  1
  Tl  Tl3  3  0.0000  0.0000  0.5000  1
  Sn  Sn4  3  0.0000  0.0000  0.0000  1
]