data_[Sm9Fe21Cu6]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1011]
_cell_length_b [5.1011]
_cell_length_c [25.2569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm3Fe7Cu2]
_chemical_formula_sum '[Sm9 Fe21 Cu6]'
_cell_volume [569.1554]
_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  0.1405  1.0
  Sm  Sm1  3  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  18  0.0015  0.5007  0.0824  1.0
  Fe  Fe3  3  -0.0000  -0.0000  0.5000  1.0
  Cu  Cu4  6  0.0000  0.0000  0.3328  1.0
]