data_[Pr6Ni45Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ni  1.9100  1.3500  0.7400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4013]
_cell_length_b [8.4013]
_cell_length_c [12.3730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr2Ni15Ru2]
_chemical_formula_sum '[Pr6 Ni45 Ru6]'
_cell_volume [756.3127]
_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  6  0.0000  0.0000  0.3442  1.0
  Ni  Ni1  18  0.0000  0.2946  0.0000  1.0
  Ni  Ni2  18  0.0026  0.5013  0.8431  1.0
  Ni  Ni3  9  0.0000  0.5000  0.5000  1.0
  Ru  Ru4  6  0.0000  0.0000  0.0962  1.0
]