data_[Pr16Cu4Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5132]
_cell_length_b [5.2560]
_cell_length_c [7.0521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr8Cu2Au]
_chemical_formula_sum '[Pr16 Cu4 Au2]'
_cell_volume [655.2229]
_cell_formula_units_Z [2]
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  0.0303  0.0000  0.7829  1.0
  Pr  Pr1  4  0.0921  0.5000  0.4674  1.0
  Pr  Pr2  4  0.1732  0.5000  0.9965  1.0
  Pr  Pr3  4  0.1984  0.0000  0.3443  1.0
  Cu  Cu4  4  0.1780  0.0000  0.7368  1.0
  Au  Au5  2  0.0000  0.5000  0.0000  1.0
]