data_SmErFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmErFe4
_chemical_formula_sum   'Sm1 Er1 Fe4'
_cell_volume   97.94
_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
  Er  Er1  1  0.49  0.49  0.49  1.0
  Fe  Fe2  1  0.74  0.74  0.74  1.0
  Fe  Fe3  1  0.74  0.57  0.57  1.0
  Fe  Fe4  1  0.57  0.57  0.74  1.0
  Fe  Fe5  1  0.57  0.74  0.57  1.0

data_SmErFe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SmErFe4
_chemical_formula_sum   'Sm3 Er3 Fe12'
_cell_volume   293.82
_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
  Er  Er1  3  0.0  0.0  0.51  1.0
  Fe  Fe2  9  0.06  0.11  0.37  1.0
  Fe  Fe3  3  0.0  0.0  0.26  1.0

Sm Er Fe Fe Fe Fe
ErSmFe4 crystallizes in the trigonal R3m space group. Er(1) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Fe(2) atoms. All Er(1)-Fe(1) bond lengths are 3.14 Å. All Er(1)-Fe(2) bond lengths are 1.87 Å. Sm(1) is bonded in a 7-coordinate geometry to four equivalent Fe(1) and six equivalent Fe(2) atoms. There are three shorter (3.15 Å) and one longer (3.23 Å) Sm(1)-Fe(1) bond length. All Sm(1)-Fe(2) bond lengths are 2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 10-coordinate geometry to three equivalent Er(1), four equivalent Sm(1), and three equivalent Fe(2) atoms. All Fe(1)-Fe(2) bond lengths are 1.54 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Er(1), two equivalent Sm(1), one Fe(1), and two equivalent Fe(2) atoms. Both Fe(2)-Fe(2) bond lengths are 0.89 Å.