data_[Pr8Al12Au16]
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 [Cmce]
_cell_length_a [5.9871]
_cell_length_b [15.9214]
_cell_length_c [7.8394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Pr2Al3Au4]
_chemical_formula_sum '[Pr8 Al12 Au16]'
_cell_volume [747.2677]
_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
[
  Pr  Pr0  8  0.0000  0.1082  0.4060  1
  Al  Al1  8  0.2500  0.2274  0.7500  1
  Al  Al2  4  0.0000  0.0000  0.0000  1
  Au  Au3  8  0.0000  0.1838  0.0248  1
  Au  Au4  8  0.2500  0.0584  0.7500  1
]