data_[Sc2Ti2Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7036]
_cell_length_b [4.7036]
_cell_length_c [6.0185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ScTiAu]
_chemical_formula_sum '[Sc2 Ti2 Au2]'
_cell_volume [115.3130]
_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  1  0.0000  0.0000  0.7626  1
  Sc  Sc1  1  0.6667  0.3333  0.4591  1
  Ti  Ti2  1  0.0000  0.0000  0.2408  1
  Ti  Ti3  1  0.3333  0.6667  0.0657  1
  Au  Au4  1  0.3333  0.6667  0.5334  1
  Au  Au5  1  0.6667  0.3333  0.9967  1
]