data_SmFe2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmFe2Re
_chemical_formula_sum   'Sm1 Fe2 Re1'
_cell_volume   62.26
_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  Sm3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.57  0.57  0.57  1.0
  Fe  Fe1  1  0.72  0.72  0.72  1.0
  Re  Re2  1  0.15  0.15  0.15  1.0

data_SmFe2Re
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   10.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SmFe2Re
_chemical_formula_sum   'Sm3 Fe6 Re3'
_cell_volume   186.78
_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
  Fe  Fe1  3  0.0  0.0  0.28  1.0
  Fe  Fe2  3  0.0  0.0  0.43  1.0
  Re  Re3  3  0.0  0.0  0.85  1.0

Sm Fe Fe Re
Sm Fe Fe Re 0 3 o o o 1 2 o o o 
SmReFe2 crystallizes in the trigonal R3m space group. Sm(1) is bonded in a single-bond geometry to one Re(1) and three equivalent Fe(1) atoms. The Sm(1)-Re(1) bond length is 1.59 Å. All Sm(1)-Fe(1) bond lengths are 2.76 Å. Re(1) is bonded in a single-bond geometry to one Sm(1) and three equivalent Fe(1) atoms. All Re(1)-Fe(1) bond lengths are 2.76 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to three equivalent Sm(1), three equivalent Re(1), and one Fe(2) atom. The Fe(1)-Fe(2) bond length is 1.59 Å. In the second Fe site, Fe(2) is bonded in a 1-coordinate geometry to one Fe(1) atom.