data_[Sc4Pd8Au8]
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 [9.2388]
_cell_length_b [4.0610]
_cell_length_c [9.2259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc(PdAu)2]
_chemical_formula_sum '[Sc4 Pd8 Au8]'
_cell_volume [346.1250]
_cell_formula_units_Z [4]
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  4  0.2436  0.5000  0.2442  1.0
  Pd  Pd1  4  0.0482  0.0000  0.3487  1.0
  Pd  Pd2  4  0.1488  0.0000  0.0521  1.0
  Au  Au3  4  0.0544  0.5000  0.8525  1.0
  Au  Au4  4  0.1497  0.5000  0.5491  1.0
]