data_[Pr4Fe36Si16]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.8355]
_cell_length_b [7.8355]
_cell_length_c [11.5229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [PrFe9Si4]
_chemical_formula_sum '[Pr4 Fe36 Si16]'
_cell_volume [707.4496]
_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  0.0672  0.2004  0.5000  1
  Fe  Fe2  16  0.1236  0.3764  0.6797  1
  Fe  Fe3  4  0.0000  0.5000  0.0000  1
  Si  Si4  16  0.1720  0.3280  0.1203  1
]