data_[Mg36Tl18Ag3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.8113]
_cell_length_b [13.8113]
_cell_length_c [8.1798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mg12Tl6Ag]
_chemical_formula_sum '[Mg36 Tl18 Ag3]'
_cell_volume [1351.2737]
_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
[
  Mg  Mg0  18  0.0118  0.1352  0.6800  1.0
  Mg  Mg1  18  0.0751  0.5702  0.6583  1.0
  Tl  Tl2  18  0.0254  0.2691  0.3596  1.0
  Ag  Ag3  3  0.0000  0.0000  0.0000  1.0
]