data_[Pr4Fe36B16]
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 [I4/mcm]
_cell_length_a [7.4652]
_cell_length_b [7.4652]
_cell_length_c [10.9758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [PrFe9B4]
_chemical_formula_sum '[Pr4 Fe36 B16]'
_cell_volume [611.6691]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.2500  1
  Fe  Fe1  16  0.0937  0.8128  0.0000  1
  Fe  Fe2  16  0.1387  0.3613  0.1696  1
  Fe  Fe3  4  0.0000  0.5000  0.0000  1
  B  B4  16  0.1515  0.3485  0.3532  1
]