data_[Sc2Pd4Au16]
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 [C2/m]
_cell_length_a [14.9367]
_cell_length_b [4.1177]
_cell_length_c [6.5452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc(PdAu4)2]
_chemical_formula_sum '[Sc2 Pd4 Au16]'
_cell_volume [389.1913]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.0000  1.0
  Pd  Pd1  4  0.2251  0.0000  0.6324  1.0
  Au  Au2  4  0.0469  0.0000  0.7291  1.0
  Au  Au3  4  0.0939  0.5000  0.4506  1.0
  Au  Au4  4  0.1378  0.0000  0.1855  1.0
  Au  Au5  4  0.1820  0.5000  0.9112  1.0
]