data_[Sc6Si6Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7824]
_cell_length_b [4.0516]
_cell_length_c [11.6008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScSiAu]
_chemical_formula_sum '[Sc6 Si6 Au6]'
_cell_volume [318.7709]
_cell_formula_units_Z [6]
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  0.0217  0.2500  0.7080  1.0
  Sc  Sc1  2  0.3440  0.7500  0.0813  1.0
  Sc  Sc2  2  0.4741  0.7500  0.3790  1.0
  Si  Si3  2  0.2453  0.7500  0.5832  1.0
  Si  Si4  2  0.2526  0.2500  0.9158  1.0
  Si  Si5  2  0.2676  0.2500  0.2509  1.0
  Au  Au6  2  0.0112  0.2500  0.0936  1.0
  Au  Au7  2  0.1561  0.2500  0.4576  1.0
  Au  Au8  2  0.3691  0.7500  0.7925  1.0
]