data_[Na36Mg3Tl18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.6282]
_cell_length_b [11.6282]
_cell_length_c [14.8174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na12MgTl6]
_chemical_formula_sum '[Na36 Mg3 Tl18]'
_cell_volume [1735.1118]
_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  0.0405  0.8485  0.8115  1.0
  Na  Na1  18  0.0612  0.2231  0.4137  1.0
  Mg  Mg2  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl3  18  0.0379  0.5930  0.7105  1.0
]