data_[Nd3Sm3Fe51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sm  1.1700  1.8500  1.2290
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.5576]
_cell_length_b [8.5576]
_cell_length_c [12.4645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NdSmFe17]
_chemical_formula_sum '[Nd3 Sm3 Fe51]'
_cell_volume [790.5198]
_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
[
  Nd  Nd0  3  0.0000  0.0000  0.3417  1.0
  Sm  Sm1  3  0.0000  0.0000  0.6587  1.0
  Fe  Fe2  18  0.0432  0.3761  0.6667  1.0
  Fe  Fe3  9  0.0003  0.5001  0.4999  1.0
  Fe  Fe4  9  0.0016  0.5008  0.8436  1.0
  Fe  Fe5  9  0.1677  0.3354  0.4899  1.0
  Fe  Fe6  3  0.0000  0.0000  0.0967  1.0
  Fe  Fe7  3  0.0000  0.0000  0.9029  1.0
]