data_[Pr36Ru3Rh18]
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
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.8238]
_cell_length_b [12.8238]
_cell_length_c [12.0112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr12RuRh6]
_chemical_formula_sum '[Pr36 Ru3 Rh18]'
_cell_volume [1710.6061]
_cell_formula_units_Z [3]
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  18  0.0236  0.8091  0.3917  1
  Pr  Pr1  18  0.0381  0.8360  0.8800  1
  Ru  Ru2  3  0.0000  0.0000  0.0000  1
  Rh  Rh3  18  0.0424  0.7792  0.6448  1
]