data_SmDyFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmDyFe4
_chemical_formula_sum   'Sm1 Dy1 Fe4'
_cell_volume   98.05
_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  1  0.0  0.0  0.0  1.0
  Dy  Dy1  1  0.83  0.83  0.83  1.0
  Fe  Fe2  1  0.75  0.75  0.57  1.0
  Fe  Fe3  1  0.75  0.57  0.75  1.0
  Fe  Fe4  1  0.57  0.75  0.75  1.0
  Fe  Fe5  1  0.57  0.57  0.57  1.0

data_SmDyFe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SmDyFe4
_chemical_formula_sum   'Sm3 Dy3 Fe12'
_cell_volume   294.14
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  0.0  0.0  0.0  1.0
  Dy  Dy1  3  0.0  0.0  0.17  1.0
  Fe  Fe2  9  0.11  0.06  0.31  1.0
  Fe  Fe3  3  0.0  0.0  0.43  1.0

Sm Dy Fe Fe Fe Fe
DySmFe4 crystallizes in the trigonal R3m space group. Dy(1) is bonded in a 7-coordinate geometry to one Sm(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. The Dy(1)-Sm(1) bond length is 2.16 Å. All Dy(1)-Fe(1) bond lengths are 1.87 Å. All Dy(1)-Fe(2) bond lengths are 3.15 Å. Sm(1) is bonded in a trigonal pyramidal geometry to one Dy(1) and three equivalent Fe(1) atoms. All Sm(1)-Fe(1) bond lengths are 2.49 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded in a 6-coordinate geometry to three equivalent Dy(1) and three equivalent Fe(1) atoms. All Fe(2)-Fe(1) bond lengths are 1.54 Å. In the second Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Dy(1), one Sm(1), one Fe(2), and two equivalent Fe(1) atoms. Both Fe(1)-Fe(1) bond lengths are 0.89 Å.