data_[Pr12Ru2Au4]
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 [P2_1/c]
_cell_length_a [7.0116]
_cell_length_b [7.6235]
_cell_length_c [12.4180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr6RuAu2]
_chemical_formula_sum '[Pr12 Ru2 Au4]'
_cell_volume [567.5276]
_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  0.1161  0.1897  0.4376  1.0
  Pr  Pr1  4  0.2589  0.6830  0.4327  1.0
  Pr  Pr2  4  0.3905  0.0320  0.2484  1.0
  Ru  Ru3  2  0.5000  0.0000  0.5000  1.0
  Au  Au4  4  0.1809  0.1076  0.7350  1.0
]