data_[Sc16Zn24Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.3075]
_cell_length_b [8.8647]
_cell_length_c [15.4148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Sc2Zn3Au]
_chemical_formula_sum '[Sc16 Zn24 Au8]'
_cell_volume [861.9019]
_cell_formula_units_Z [8]
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  8  0.2472  0.0000  0.5000  1.0
  Sc  Sc1  8  0.2500  0.2500  0.2500  1.0
  Zn  Zn2  16  0.0000  0.2453  0.0814  1.0
  Zn  Zn3  8  0.0000  0.0000  0.1633  1.0
  Au  Au4  8  0.0000  0.0000  0.3330  1.0
]