data_[Sc6Sn6Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5992]
_cell_length_b [4.5992]
_cell_length_c [22.0626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ScSnAu]
_chemical_formula_sum '[Sc6 Sn6 Au6]'
_cell_volume [404.1494]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.4285  1
  Sc  Sc1  3  0.0000  0.0000  0.5879  1
  Sn  Sn2  3  0.0000  0.0000  0.0056  1
  Sn  Sn3  3  0.0000  0.0000  0.1667  1
  Au  Au4  3  0.0000  0.0000  0.7112  1
  Au  Au5  3  0.0000  0.0000  0.8739  1
]