data_[Pr3Fe36B18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.5800]
_cell_length_b [9.5800]
_cell_length_c [7.4669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr(Fe2B)6]
_chemical_formula_sum '[Pr3 Fe36 B18]'
_cell_volume [593.4790]
_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  3  0.0000  0.0000  0.0000  1.0
  Fe  Fe1  18  0.0000  0.3689  0.5000  1.0
  Fe  Fe2  18  0.0895  0.1790  0.3672  1.0
  B  B3  18  0.0300  0.5150  0.2847  1.0
]