data_[Na36Li3Tl21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.5015]
_cell_length_b [14.5015]
_cell_length_c [10.0497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na12LiTl7]
_chemical_formula_sum '[Na36 Li3 Tl21]'
_cell_volume [1830.2480]
_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  0.0363  0.2499  0.9235  1
  Na  Na1  18  0.0678  0.8122  0.4542  1
  Li  Li2  3  0.0000  0.0000  0.0000  1
  Tl  Tl3  18  0.0053  0.1377  0.2332  1
  Tl  Tl4  3  0.0000  0.0000  0.5000  1
]