data_[Tm3Ag36Au18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ag  1.9300  1.6000  1.0867
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.4313]
_cell_length_b [11.4313]
_cell_length_c [9.6139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm(Ag2Au)6]
_chemical_formula_sum '[Tm3 Ag36 Au18]'
_cell_volume [1087.9845]
_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
[
  Tm  Tm0  3  0.0000  0.0000  0.0000  1
  Ag  Ag1  18  0.0000  0.2650  0.0000  1
  Ag  Ag2  18  0.0679  0.5340  0.1216  1
  Au  Au3  18  0.0843  0.1687  0.7464  1
]