data_[Na9Tl21Sn6]
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-3m]
_cell_length_a [6.6015]
_cell_length_b [6.6015]
_cell_length_c [31.2739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na3Tl7Sn2]
_chemical_formula_sum '[Na9 Tl21 Sn6]'
_cell_volume [1180.3234]
_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  6  0.0000  0.0000  0.1384  1
  Na  Na1  3  0.0000  0.0000  0.0000  1
  Tl  Tl2  18  0.0088  0.5044  0.9163  1
  Tl  Tl3  3  -0.0000  -0.0000  0.5000  1
  Sn  Sn4  6  0.0000  0.0000  0.3365  1
]