data_[Sc2Al4Au16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9024]
_cell_length_b [3.9926]
_cell_length_c [6.8224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc(AlAu4)2]
_chemical_formula_sum '[Sc2 Al4 Au16]'
_cell_volume [388.6647]
_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
  Al  Al1  4  0.2229  0.0000  0.6668  1
  Au  Au2  4  0.0378  0.0000  0.7195  1
  Au  Au3  4  0.1166  0.5000  0.4617  1
  Au  Au4  4  0.1416  0.0000  0.1869  1
  Au  Au5  4  0.1778  0.5000  0.9049  1
]