data_[Sc12Ga6Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.7534]
_cell_length_b [4.7478]
_cell_length_c [10.3571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc6Ga3Au]
_chemical_formula_sum '[Sc12 Ga6 Au2]'
_cell_volume [408.4313]
_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  0.1111  0.7500  0.8754  1
  Sc  Sc1  2  0.1280  0.7500  0.1658  1
  Sc  Sc2  2  0.1414  0.2500  0.6745  1
  Sc  Sc3  2  0.2573  0.7500  0.4994  1
  Sc  Sc4  2  0.3588  0.2500  0.3103  1
  Sc  Sc5  2  0.4634  0.7500  0.0939  1
  Ga  Ga6  2  0.2155  0.2500  0.0186  1
  Ga  Ga7  2  0.3716  0.7500  0.7873  1
  Ga  Ga8  2  0.4615  0.2500  0.6115  1
  Au  Au9  2  0.0883  0.2500  0.3830  1
]