data_Sm2MnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2MnB
_chemical_formula_sum   'Sm2 Mn1 B1'
_cell_volume   82.22
_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  0.73  0.73  0.73  1.0
  Sm  Sm3  1  0.18  0.18  0.18  1.0
  Mn  Mn1  1  0.45  0.45  0.45  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Sm2MnB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sm2MnB
_chemical_formula_sum   'Sm6 Mn3 B3'
_cell_volume   246.66
_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  0.27  1.0
  Sm  Sm1  3  0.0  0.0  0.82  1.0
  Mn  Mn2  3  0.0  0.0  0.55  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Sm Sm Mn B
Sm2MnB 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 Mn(1) and four equivalent B(1) atoms. There are three shorter (2.90 Å) and one longer (3.28 Å) Sm(1)-Mn(1) bond length. There are three shorter (2.90 Å) and one longer (3.28 Å) Sm(1)-B(1) bond length. In the second Sm site, Sm(2) is bonded in a distorted single-bond geometry to four equivalent Mn(1) and one B(1) atom. There are three shorter (2.90 Å) and one longer (3.28 Å) Sm(2)-Mn(1) bond length. The Sm(2)-B(1) bond length is 2.12 Å. Mn(1) is bonded in a distorted body-centered cubic geometry to four equivalent Sm(1) and four equivalent Sm(2) atoms. B(1) is bonded in a distorted single-bond geometry to one Sm(2) and four equivalent Sm(1) atoms.