data_Sm2ReNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2ReNi
_chemical_formula_sum   'Sm2 Re1 Ni1'
_cell_volume   84.4
_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  Sm2  1  0.22  0.22  0.22  1.0
  Sm  Sm3  1  0.74  0.74  0.74  1.0
  Re  Re1  1  0.48  0.48  0.48  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_Sm2ReNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sm2ReNi
_chemical_formula_sum   'Sm6 Re3 Ni3'
_cell_volume   253.19
_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  0.26  1.0
  Sm  Sm1  3  0.0  0.0  0.78  1.0
  Re  Re2  3  0.0  0.0  0.52  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Sm Sm Re Ni
Sm2ReNi is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a distorted body-centered cubic geometry to four equivalent Re(1) and four equivalent Ni(1) atoms. There are three shorter (2.98 Å) and one longer (3.13 Å) Sm(1)-Re(1) bond length. There is one shorter (2.68 Å) and three longer (3.14 Å) Sm(1)-Ni(1) bond lengths. In the second Sm site, Sm(2) is bonded in a body-centered cubic geometry to four equivalent Re(1) and four equivalent Ni(1) atoms. There are three shorter (2.98 Å) and one longer (3.13 Å) Sm(2)-Re(1) bond length. There are three shorter (2.98 Å) and one longer (3.13 Å) Sm(2)-Ni(1) bond length. Re(1) is bonded in a body-centered cubic geometry to four equivalent Sm(1) and four equivalent Sm(2) atoms. Ni(1) is bonded in a distorted body-centered cubic geometry to four equivalent Sm(1) and four equivalent Sm(2) atoms.