data_[Li18Mg36Tl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [10.4863]
_cell_length_b [10.4863]
_cell_length_c [13.0543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li6Mg12Tl]
_chemical_formula_sum '[Li18 Mg36 Tl3]'
_cell_volume [1243.1523]
_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
[
  Li  Li0  18  0.0312  0.4390  0.7013  1
  Mg  Mg1  18  0.0306  0.1875  0.8109  1
  Mg  Mg2  18  0.0635  0.8474  0.4133  1
  Tl  Tl3  3  0.0000  0.0000  0.0000  1
]