The material structure described by SmNiAl crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 16-coordinate geometry to one Sm(1), three equivalent Sm(2), two equivalent Ni(1), three equivalent Ni(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. In the second Sm site, Sm(2) is bonded in a 16-coordinate geometry to one Sm(2); three Sm(1,1); three equivalent Ni(2); four equivalent Ni(1); one Al(1); two equivalent Al(2); and two equivalent Al(3) atoms. In the third Sm site, Sm(1) is bonded in a 16-coordinate geometry to one Sm(1), three equivalent Sm(2), two equivalent Ni(1), three equivalent Ni(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. In the fourth Sm site, Sm(1) is bonded in a 16-coordinate geometry to one Sm(1), three equivalent Sm(2), two equivalent Ni(1), three equivalent Ni(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. In the fifth Sm site, Sm(1) is bonded in a 16-coordinate geometry to one Sm(1), three equivalent Sm(2), two equivalent Ni(1), three equivalent Ni(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two Sm(1,1); four equivalent Sm(2); two equivalent Ni(1); two equivalent Ni(2); and two equivalent Al(3) atoms to form distorted NiSm6Al2Ni4 cuboctahedra that share corners with four equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Sm6Al4Ni2 cuboctahedra, corners with six equivalent Al(2)Sm6Al4Ni2 cuboctahedra, edges with two equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, edges with four equivalent Al(2)Sm6Al4Ni2 cuboctahedra, faces with two equivalent Al(1)Sm6Al4Ni2 cuboctahedra, faces with two equivalent Al(2)Sm6Al4Ni2 cuboctahedra, faces with four equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, and faces with four equivalent Al(3)Sm6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three Sm(1,1); three equivalent Sm(2); two equivalent Ni(1); one Al(1); one Al(3); and two equivalent Al(2) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Sm(2); four Sm(1,1); two equivalent Ni(2); and four equivalent Al(2) atoms to form distorted AlSm6Al4Ni2 cuboctahedra that share corners with two equivalent Al(3)Sm6Ni6 cuboctahedra, corners with four equivalent Al(1)Sm6Al4Ni2 cuboctahedra, corners with eight equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, edges with two equivalent Al(1)Sm6Al4Ni2 cuboctahedra, edges with four equivalent Al(3)Sm6Ni6 cuboctahedra, faces with four equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, and faces with eight equivalent Al(2)Sm6Al4Ni2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Sm(2); four Sm(1,1,1,1); two equivalent Ni(2); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlSm6Al4Ni2 cuboctahedra that share corners with four equivalent Al(2)Sm6Al4Ni2 cuboctahedra, corners with four equivalent Al(3)Sm6Ni6 cuboctahedra, corners with six equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, edges with two equivalent Al(2)Sm6Al4Ni2 cuboctahedra, edges with four equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, faces with two equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, faces with two equivalent Al(3)Sm6Ni6 cuboctahedra, faces with four equivalent Al(1)Sm6Al4Ni2 cuboctahedra, and faces with four equivalent Al(2)Sm6Al4Ni2 cuboctahedra. In the third Al site, Al(3) is bonded to two Sm(1,1); four equivalent Sm(2); two equivalent Ni(2); and four equivalent Ni(1) atoms to form distorted AlSm6Ni6 cuboctahedra that share corners with two equivalent Al(1)Sm6Al4Ni2 cuboctahedra, corners with four equivalent Al(3)Sm6Ni6 cuboctahedra, corners with eight equivalent Al(2)Sm6Al4Ni2 cuboctahedra, edges with two equivalent Al(3)Sm6Ni6 cuboctahedra, edges with four equivalent Al(1)Sm6Al4Ni2 cuboctahedra, faces with four equivalent Al(2)Sm6Al4Ni2 cuboctahedra, and faces with eight equivalent Ni(1)Sm6Al2Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.505
_cell_length_b   5.361
_cell_length_c   8.739
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.899
_symmetry_Int_Tables_number   1
_cell_volume   221.293
_cell_formula_units_Z   4
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  0.657  0.314  0.538  1.0
  Sm  Sm1  1  0.330  0.660  0.434  1.0
  Sm  Sm2  1  0.330  0.660  0.066  1.0
  Sm  Sm3  1  0.657  0.314  0.962  1.0
  Al  Al4  1  0.159  0.319  0.750  1.0
  Al  Al5  1  0.159  0.826  0.750  1.0
  Al  Al6  1  0.667  0.826  0.750  1.0
  Al  Al7  1  0.867  0.734  0.250  1.0
  Ni  Ni8  1  0.853  0.188  0.250  1.0
  Ni  Ni9  1  0.335  0.188  0.250  1.0
  Ni  Ni10  1  0.993  0.986  0.513  1.0
  Ni  Ni11  1  0.993  0.986  0.987  1.0
[/CIF]
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The material structure described by SmNiAl crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 16-coordinate geometry to one Sm(1), three equivalent Sm(2), two equivalent Ni(1), three equivalent Ni(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. In the second Sm site, Sm(2) is bonded in a 16-coordinate geometry to one Sm(2); three Sm(1,1); three equivalent Ni(2); four equivalent Ni(1); one Al(1); two equivalent Al(2); and two equivalent Al(3) atoms. In the third Sm site, Sm(1) is bonded in a 16-coordinate geometry to one Sm(1), three equivalent Sm(2), two equivalent Ni(1), three equivalent Ni(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. In the fourth Sm site, Sm(1) is bonded in a 16-coordinate geometry to one Sm(1), three equivalent Sm(2), two equivalent Ni(1), three equivalent Ni(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. In the fifth Sm site, Sm(1) is bonded in a 16-coordinate geometry to one Sm(1), three equivalent Sm(2), two equivalent Ni(1), three equivalent Ni(2), one Al(3), two equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two Sm(1,1); four equivalent Sm(2); two equivalent Ni(1); two equivalent Ni(2); and two equivalent Al(3) atoms to form distorted NiSm6Al2Ni4 cuboctahedra that share corners with four equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Sm6Al4Ni2 cuboctahedra, corners with six equivalent Al(2)Sm6Al4Ni2 cuboctahedra, edges with two equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, edges with four equivalent Al(2)Sm6Al4Ni2 cuboctahedra, faces with two equivalent Al(1)Sm6Al4Ni2 cuboctahedra, faces with two equivalent Al(2)Sm6Al4Ni2 cuboctahedra, faces with four equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, and faces with four equivalent Al(3)Sm6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three Sm(1,1); three equivalent Sm(2); two equivalent Ni(1); one Al(1); one Al(3); and two equivalent Al(2) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Sm(2); four Sm(1,1); two equivalent Ni(2); and four equivalent Al(2) atoms to form distorted AlSm6Al4Ni2 cuboctahedra that share corners with two equivalent Al(3)Sm6Ni6 cuboctahedra, corners with four equivalent Al(1)Sm6Al4Ni2 cuboctahedra, corners with eight equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, edges with two equivalent Al(1)Sm6Al4Ni2 cuboctahedra, edges with four equivalent Al(3)Sm6Ni6 cuboctahedra, faces with four equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, and faces with eight equivalent Al(2)Sm6Al4Ni2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Sm(2); four Sm(1,1,1,1); two equivalent Ni(2); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlSm6Al4Ni2 cuboctahedra that share corners with four equivalent Al(2)Sm6Al4Ni2 cuboctahedra, corners with four equivalent Al(3)Sm6Ni6 cuboctahedra, corners with six equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, edges with two equivalent Al(2)Sm6Al4Ni2 cuboctahedra, edges with four equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, faces with two equivalent Ni(1)Sm6Al2Ni4 cuboctahedra, faces with two equivalent Al(3)Sm6Ni6 cuboctahedra, faces with four equivalent Al(1)Sm6Al4Ni2 cuboctahedra, and faces with four equivalent Al(2)Sm6Al4Ni2 cuboctahedra. In the third Al site, Al(3) is bonded to two Sm(1,1); four equivalent Sm(2); two equivalent Ni(2); and four equivalent Ni(1) atoms to form distorted AlSm6Ni6 cuboctahedra that share corners with two equivalent Al(1)Sm6Al4Ni2 cuboctahedra, corners with four equivalent Al(3)Sm6Ni6 cuboctahedra, corners with eight equivalent Al(2)Sm6Al4Ni2 cuboctahedra, edges with two equivalent Al(3)Sm6Ni6 cuboctahedra, edges with four equivalent Al(1)Sm6Al4Ni2 cuboctahedra, faces with four equivalent Al(2)Sm6Al4Ni2 cuboctahedra, and faces with eight equivalent Ni(1)Sm6Al2Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.505
_cell_length_b   5.361
_cell_length_c   8.739
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.899
_symmetry_Int_Tables_number   1
_cell_volume   221.293
_cell_formula_units_Z   4
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  0.657  0.314  0.538  1.0
  Sm  Sm1  1  0.330  0.660  0.434  1.0
  Sm  Sm2  1  0.330  0.660  0.066  1.0
  Sm  Sm3  1  0.657  0.314  0.962  1.0
  Al  Al4  1  0.159  0.319  0.750  1.0
  Al  Al5  1  0.159  0.826  0.750  1.0
  Al  Al6  1  0.667  0.826  0.750  1.0
  Al  Al7  1  0.867  0.734  0.250  1.0
  Ni  Ni8  1  0.853  0.188  0.250  1.0
  Ni  Ni9  1  0.335  0.188  0.250  1.0
  Ni  Ni10  1  0.993  0.986  0.513  1.0
  Ni  Ni11  1  0.993  0.986  0.987  1.0
[/CIF]
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