data_[Na21Tl36Cd3]
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
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.4415]
_cell_length_b [14.4415]
_cell_length_c [9.8332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na7Tl12Cd]
_chemical_formula_sum '[Na21 Tl36 Cd3]'
_cell_volume [1776.0344]
_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  0.0649  0.8088  0.9300  1.0
  Na  Na1  3  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  18  0.0412  0.7966  0.5660  1.0
  Tl  Tl3  18  0.0447  0.8638  0.2443  1.0
  Cd  Cd4  3  0.0000  0.0000  0.0000  1.0
]