data_[Sc14Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.3377]
_cell_length_b [9.3377]
_cell_length_c [5.9380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Sc7Au3]
_chemical_formula_sum '[Sc14 Au6]'
_cell_volume [448.3835]
_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  6  0.0687  0.5343  0.5417  1
  Sc  Sc1  6  0.1297  0.2595  0.2671  1
  Sc  Sc2  2  0.3333  0.6667  0.0969  1
  Au  Au3  6  0.1932  0.3864  0.8208  1
]