data_[Sc3Pd36Au21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.9576]
_cell_length_b [11.9576]
_cell_length_c [8.3142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ScPd12Au7]
_chemical_formula_sum '[Sc3 Pd36 Au21]'
_cell_volume [1029.5345]
_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  3  0.0000  0.0000  0.0000  1.0
  Pd  Pd1  18  0.0552  0.8167  0.0822  1.0
  Pd  Pd2  18  0.0611  0.8173  0.4163  1.0
  Au  Au3  18  0.0549  0.8346  0.7493  1.0
  Au  Au4  3  0.0000  0.0000  0.5000  1.0
]