data_[Sc2Pd12Au6]
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 [P2_1/m]
_cell_length_a [7.5745]
_cell_length_b [4.7203]
_cell_length_c [10.0595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc(Pd2Au)3]
_chemical_formula_sum '[Sc2 Pd12 Au6]'
_cell_volume [333.8599]
_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  0.3603  0.2500  0.4074  1.0
  Pd  Pd1  2  0.0124  0.7500  0.6733  1.0
  Pd  Pd2  2  0.0203  0.7500  0.1813  1.0
  Pd  Pd3  2  0.1837  0.2500  0.1230  1.0
  Pd  Pd4  2  0.2195  0.7500  0.4760  1.0
  Pd  Pd5  2  0.3873  0.2500  0.9263  1.0
  Pd  Pd6  2  0.4123  0.7500  0.2809  1.0
  Au  Au7  2  0.1893  0.2500  0.6276  1.0
  Au  Au8  2  0.2103  0.7500  0.9754  1.0
  Au  Au9  2  0.4174  0.7500  0.7756  1.0
]