data_[Sc2Be12Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Be  1.5700  1.0500  0.5900
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.8426]
_cell_length_b [8.4733]
_cell_length_c [8.6488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc(BeAu)6]
_chemical_formula_sum '[Sc2 Be12 Au12]'
_cell_volume [354.8853]
_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  0.0000  0.0000  0.0000  1.0
  Be  Be1  8  0.2500  0.2500  0.2500  1.0
  Be  Be2  4  0.0000  0.2622  0.5000  1.0
  Au  Au3  4  0.0000  0.0000  0.3386  1.0
  Au  Au4  4  0.0000  0.3286  0.0000  1.0
  Au  Au5  4  0.0000  0.5000  0.3280  1.0
]