data_[Sc12In6Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6101]
_cell_length_b [4.9783]
_cell_length_c [11.0013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc6In3Au]
_chemical_formula_sum '[Sc12 In6 Au2]'
_cell_volume [449.9739]
_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  0.0960  0.7500  0.8839  1
  Sc  Sc1  2  0.1420  0.7500  0.1778  1
  Sc  Sc2  2  0.1530  0.2500  0.6949  1
  Sc  Sc3  2  0.2183  0.7500  0.4938  1
  Sc  Sc4  2  0.3290  0.2500  0.3326  1
  Sc  Sc5  2  0.4588  0.7500  0.0822  1
  In  In6  2  0.2242  0.2500  0.0306  1
  In  In7  2  0.3781  0.7500  0.7823  1
  In  In8  2  0.4752  0.2500  0.6198  1
  Au  Au9  2  0.0316  0.2500  0.3710  1
]