data_[Pr6Al42Au18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.1583]
_cell_length_b [8.1583]
_cell_length_c [21.2497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [PrAl7Au3]
_chemical_formula_sum '[Pr6 Al42 Au18]'
_cell_volume [1224.8608]
_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
[
  Pr  Pr0  6  0.0000  0.0000  0.0000  1
  Al  Al1  36  0.0106  0.2061  0.6368  1
  Al  Al2  6  0.0000  0.0000  0.2500  1
  Au  Au3  18  0.0000  0.3213  0.7500  1
]