data_[Pr8Fe16B16]
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 [Fddd]
_cell_length_a [5.9861]
_cell_length_b [8.8167]
_cell_length_c [9.8504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Pr(FeB)2]
_chemical_formula_sum '[Pr8 Fe16 B16]'
_cell_volume [519.8873]
_cell_formula_units_Z [8]
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  8  0.0000  0.0000  0.5000  1.0
  Fe  Fe1  16  0.0000  0.0000  0.1308  1.0
  B  B2  16  0.0000  0.1758  0.0000  1.0
]