data_[Sc36Sn18Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.6338]
_cell_length_b [12.6338]
_cell_length_c [11.3539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sc12Sn6Au]
_chemical_formula_sum '[Sc36 Sn18 Au3]'
_cell_volume [1569.4470]
_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
[
  Sc  Sc0  18  0.0283  0.8351  0.3910  1
  Sc  Sc1  18  0.0604  0.8524  0.8897  1
  Sn  Sn2  18  0.0408  0.7671  0.6456  1
  Au  Au3  3  0.0000  0.0000  0.0000  1
]