data_[Sc2Cu4Au16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6136]
_cell_length_b [4.1314]
_cell_length_c [6.5824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc(CuAu4)2]
_chemical_formula_sum '[Sc2 Cu4 Au16]'
_cell_volume [376.7282]
_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
  Cu  Cu1  4  0.2228  0.0000  0.6400  1.0
  Au  Au2  4  0.0447  0.0000  0.7296  1.0
  Au  Au3  4  0.1034  0.5000  0.4623  1.0
  Au  Au4  4  0.1455  0.0000  0.2057  1.0
  Au  Au5  4  0.1814  0.5000  0.9243  1.0
]