data_[Sc12Zn6Au2]
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 [P2_1/m]
_cell_length_a [8.6288]
_cell_length_b [4.6854]
_cell_length_c [10.6153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc6Zn3Au]
_chemical_formula_sum '[Sc12 Zn6 Au2]'
_cell_volume [406.6751]
_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  0.1239  0.7500  0.1620  1
  Sc  Sc1  2  0.1275  0.7500  0.8827  1
  Sc  Sc2  2  0.1355  0.2500  0.6610  1
  Sc  Sc3  2  0.2610  0.7500  0.4906  1
  Sc  Sc4  2  0.3576  0.2500  0.3142  1
  Sc  Sc5  2  0.4788  0.7500  0.1011  1
  Zn  Zn6  2  0.2318  0.2500  0.0279  1
  Zn  Zn7  2  0.3683  0.7500  0.7699  1
  Zn  Zn8  2  0.4589  0.2500  0.6174  1
  Au  Au9  2  0.0735  0.2500  0.3725  1
]