data_[Pr16Ru8Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ru  2.2000  1.3000  0.6610
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.6702]
_cell_length_b [9.1163]
_cell_length_c [8.9597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.2935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Pr4Ru2Au]
_chemical_formula_sum '[Pr16 Ru8 Au4]'
_cell_volume [740.7410]
_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  4  0.0674  0.8018  0.3634  1.0
  Pr  Pr1  4  0.0717  0.1731  0.2668  1.0
  Pr  Pr2  4  0.1848  0.4366  0.7527  1.0
  Pr  Pr3  4  0.1906  0.5721  0.1568  1.0
  Ru  Ru4  4  0.1221  0.4879  0.3822  1.0
  Ru  Ru5  2  0.0000  0.1643  0.5000  1.0
  Ru  Ru6  2  0.0000  0.8816  0.0000  1.0
  Au  Au7  4  0.2451  0.2573  0.1220  1.0
]