data_[Na20Tl4]
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 [C2/m]
_cell_length_a [6.7257]
_cell_length_b [9.8422]
_cell_length_c [10.1256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na5Tl]
_chemical_formula_sum '[Na20 Tl4]'
_cell_volume [665.5928]
_cell_formula_units_Z [4]
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  8  0.0185  0.2392  0.8244  1
  Na  Na1  4  0.0000  0.2438  0.5000  1
  Na  Na2  4  0.2368  0.5000  0.9916  1
  Na  Na3  4  0.2428  0.0000  0.3563  1
  Tl  Tl4  4  0.2244  0.5000  0.3178  1
]