data_[Sc4Ge4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.8461]
_cell_length_b [7.6475]
_cell_length_c [4.4105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [ScGeAu]
_chemical_formula_sum '[Sc4 Ge4 Au4]'
_cell_volume [230.9130]
_cell_formula_units_Z [4]
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
  Sc  Sc1  2  0.0000  0.5000  0.5000  1.0
  Ge  Ge2  4  0.1999  0.3263  0.0000  1.0
  Au  Au3  4  0.2156  0.6665  0.0000  1.0
]