data_[Pr1Al3Au6]
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 [P1]
_cell_length_a [4.9267]
_cell_length_b [6.3017]
_cell_length_c [7.0474]
_cell_angle_alpha [69.0153]
_cell_angle_beta [86.7459]
_cell_angle_gamma [73.2691]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr(AlAu2)3]
_chemical_formula_sum '[Pr1 Al3 Au6]'
_cell_volume [195.3762]
_cell_formula_units_Z [1]
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  1  0.7344  0.0672  0.1395  1
  Al  Al1  1  0.0486  0.6799  0.6127  1
  Al  Al2  1  0.3281  0.7947  0.9078  1
  Al  Al3  1  0.8998  0.4211  0.4046  1
  Au  Au4  1  0.1949  0.2302  0.8494  1
  Au  Au5  1  0.2488  0.0309  0.4302  1
  Au  Au6  1  0.3574  0.5704  0.2964  1
  Au  Au7  1  0.5938  0.5313  0.6978  1
  Au  Au8  1  0.7110  0.0631  0.6471  1
  Au  Au9  1  0.8831  0.6111  0.0144  1
]