data_[Pr12Fe12Sb36]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [12.8375]
_cell_length_b [6.2980]
_cell_length_c [18.3280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [PrFeSb3]
_chemical_formula_sum '[Pr12 Fe12 Sb36]'
_cell_volume [1481.8304]
_cell_formula_units_Z [12]
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  0.2971  0.5249  0.5828  1
  Pr  Pr1  4  0.3058  0.0573  0.7500  1
  Fe  Fe2  8  0.0999  0.6716  0.1794  1
  Fe  Fe3  4  0.1037  0.2500  0.0000  1
  Sb  Sb4  8  0.0292  0.5400  0.5861  1
  Sb  Sb5  8  0.2190  0.0232  0.5842  1
  Sb  Sb6  8  0.4968  0.7060  0.1657  1
  Sb  Sb7  4  0.0589  0.1798  0.7500  1
  Sb  Sb8  4  0.2163  0.5533  0.7500  1
  Sb  Sb9  4  0.4963  0.2500  0.0000  1
]