data_[Sm4Fe34C3]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4802]
_cell_length_b [6.4954]
_cell_length_c [12.9964]
_cell_angle_alpha [83.8256]
_cell_angle_beta [83.6143]
_cell_angle_gamma [83.8197]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm4Fe34C3]
_chemical_formula_sum '[Sm4 Fe34 C3]'
_cell_volume [537.9579]
_cell_formula_units_Z [1]
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  2  0.3381  0.3377  0.9261  1
  Sm  Sm1  2  0.3495  0.3342  0.4236  1
  Fe  Fe2  2  0.0005  0.7126  0.8942  1
  Fe  Fe3  2  0.0006  0.7138  0.3920  1
  Fe  Fe4  2  0.0017  0.4988  0.7512  1
  Fe  Fe5  2  0.0947  0.0941  0.7994  1
  Fe  Fe6  2  0.0959  0.0969  0.2975  1
  Fe  Fe7  2  0.1452  0.6585  0.5786  1
  Fe  Fe8  2  0.1501  0.6582  0.0782  1
  Fe  Fe9  2  0.2836  0.7148  0.7507  1
  Fe  Fe10  2  0.2842  0.7147  0.2497  1
  Fe  Fe11  2  0.2850  0.0017  0.6078  1
  Fe  Fe12  2  0.2876  0.9985  0.1062  1
  Fe  Fe13  2  0.3420  0.3426  0.1758  1
  Fe  Fe14  2  0.3421  0.8491  0.9220  1
  Fe  Fe15  2  0.3423  0.8531  0.4210  1
  Fe  Fe16  2  0.3442  0.3408  0.6786  1
  Fe  Fe17  2  0.4995  0.9990  0.7507  1
  Fe  Fe18  1  0.0000  0.0000  0.0000  1
  Fe  Fe19  1  0.0000  0.0000  0.5000  1
  C  C20  2  0.4997  0.4992  0.2486  1
  C  C21  1  0.0000  0.5000  0.5000  1
]