data_Sm2ScB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2ScB
_chemical_formula_sum   'Sm2 Sc1 B1'
_cell_volume   89.38
_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  0.77  0.77  0.77  1.0
  Sm  Sm3  1  0.32  0.32  0.32  1.0
  Sc  Sc1  1  0.55  0.55  0.55  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Sm2ScB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   12.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sm2ScB
_chemical_formula_sum   'Sm6 Sc3 B3'
_cell_volume   268.15
_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  0.23  1.0
  Sm  Sm1  3  0.0  0.0  0.68  1.0
  Sc  Sc2  3  0.0  0.0  0.45  1.0
  B  B3  3  0.0  0.0  -0.0  1.0

Sm Sm Sc B
Sm2ScB 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 8-coordinate geometry to four equivalent Sc(1) and four equivalent B(1) atoms. There is one shorter (2.77 Å) and three longer (3.19 Å) Sm(1)-Sc(1) bond lengths. There is one shorter (2.77 Å) and three longer (3.19 Å) Sm(1)-B(1) bond lengths. In the second Sm site, Sm(2) is bonded in a 4-coordinate geometry to four equivalent Sc(1) and three equivalent B(1) atoms. There is one shorter (2.77 Å) and three longer (3.19 Å) Sm(2)-Sc(1) bond lengths. All Sm(2)-B(1) bond lengths are 2.90 Å. Sc(1) is bonded in a 11-coordinate geometry to four equivalent Sm(1), four equivalent Sm(2), and three equivalent B(1) atoms. All Sc(1)-B(1) bond lengths are 3.24 Å. B(1) is bonded in a 7-coordinate geometry to three equivalent Sm(2), four equivalent Sm(1), and three equivalent Sc(1) atoms.