data_[Sm6Fe12Co39]
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
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.3793]
_cell_length_b [8.3793]
_cell_length_c [12.3211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sm2Fe4Co13]
_chemical_formula_sum '[Sm6 Fe12 Co39]'
_cell_volume [749.1912]
_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  0.3432  1.0
  Sm  Sm1  3  0.0000  0.0000  0.6570  1.0
  Fe  Fe2  9  0.0045  0.5022  0.4997  1.0
  Fe  Fe3  3  0.0000  0.0000  0.0938  1.0
  Co  Co4  18  0.0001  0.2871  0.0001  1.0
  Co  Co5  9  0.0012  0.5006  0.1565  1.0
  Co  Co6  9  0.0028  0.5014  0.8446  1.0
  Co  Co7  3  0.0000  0.0000  0.9029  1.0
]