data_[Sm3Pa6Fe27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Pa  1.5000  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0299]
_cell_length_b [5.0299]
_cell_length_c [24.5650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SmPa2Fe9]
_chemical_formula_sum '[Sm3 Pa6 Fe27]'
_cell_volume [538.2291]
_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
[
  Sm  Sm0  3  0.0000  0.0000  0.0000  1
  Pa  Pa1  6  0.0000  0.0000  0.1425  1
  Fe  Fe2  18  0.0006  0.5003  0.9173  1
  Fe  Fe3  6  0.0000  0.0000  0.3332  1
  Fe  Fe4  3  -0.0000  -0.0000  0.5000  1
]