data_[Sm6Fe51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5281]
_cell_length_b [8.5281]
_cell_length_c [12.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm2Fe17]
_chemical_formula_sum '[Sm6 Fe51]'
_cell_volume [783.8470]
_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  6  0.0000  0.0000  0.3412  1.0
  Fe  Fe1  18  0.0000  0.2913  0.0000  1.0
  Fe  Fe2  18  0.0017  0.5009  0.8436  1.0
  Fe  Fe3  9  0.0000  0.5000  0.5000  1.0
  Fe  Fe4  6  0.0000  0.0000  0.0965  1.0
]