data_[Sc20Tl8Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.7300]
_cell_length_b [8.1617]
_cell_length_c [6.9341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sc5(TlAu)2]
_chemical_formula_sum '[Sc20 Tl8 Au8]'
_cell_volume [833.6324]
_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  16  0.1268  0.1816  0.3422  1
  Sc  Sc1  4  0.0000  0.0000  0.0000  1
  Tl  Tl2  8  0.2122  0.0000  0.0000  1
  Au  Au3  8  0.0000  0.1322  0.6343  1
]