data_[Pr12Pd4Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Pd  2.2000  1.4000  0.8462
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7970]
_cell_length_b [7.6221]
_cell_length_c [12.2249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr6Pd2Ru]
_chemical_formula_sum '[Pr12 Pd4 Ru2]'
_cell_volume [544.5744]
_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  0.0974  0.1826  0.4322  1.0
  Pr  Pr1  4  0.2591  0.6797  0.4290  1.0
  Pr  Pr2  4  0.4034  0.0414  0.2497  1.0
  Pd  Pd3  4  0.1744  0.1156  0.7365  1.0
  Ru  Ru4  2  0.5000  0.0000  0.5000  1.0
]