The structure described by TbNiAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 12-coordinate geometry to three equivalent Tb(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 Tb site, Tb(2) is bonded in a 16-coordinate geometry to one Tb(2), three equivalent Tb(1), three equivalent Ni(2), four equivalent Ni(1), one Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Tb(1), four equivalent Tb(2), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Al(3) atoms to form distorted NiTb6Al2Ni4 cuboctahedra that share corners with four equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Tb6Al4Ni2 cuboctahedra, corners with six equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with two equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, edges with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, faces with two equivalent Al(1)Tb6Al4Ni2 cuboctahedra, faces with two equivalent Al(2)Tb6Al4Ni2 cuboctahedra, faces with four equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, and faces with four equivalent Al(3)Tb6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Tb(1), three equivalent Tb(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 Tb(2), four equivalent Tb(1), two equivalent Ni(2), and four equivalent Al(2) atoms to form distorted AlTb6Al4Ni2 cuboctahedra that share corners with two equivalent Al(3)Tb6Ni6 cuboctahedra, corners with four equivalent Al(1)Tb6Al4Ni2 cuboctahedra, corners with eight equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, edges with two equivalent Al(1)Tb6Al4Ni2 cuboctahedra, edges with four equivalent Al(3)Tb6Ni6 cuboctahedra, faces with four equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, and faces with eight equivalent Al(2)Tb6Al4Ni2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Tb(2), four equivalent Tb(1), two equivalent Ni(2), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlTb6Al4Ni2 cuboctahedra that share corners with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, corners with four equivalent Al(3)Tb6Ni6 cuboctahedra, corners with six equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, edges with two equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with four equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, faces with two equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, faces with two equivalent Al(3)Tb6Ni6 cuboctahedra, faces with four equivalent Al(1)Tb6Al4Ni2 cuboctahedra, and faces with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Tb(1), four equivalent Tb(2), two equivalent Ni(2), and four equivalent Ni(1) atoms to form distorted AlTb6Ni6 cuboctahedra that share corners with two equivalent Al(1)Tb6Al4Ni2 cuboctahedra, corners with four equivalent Al(3)Tb6Ni6 cuboctahedra, corners with eight equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with two equivalent Al(3)Tb6Ni6 cuboctahedra, edges with four equivalent Al(1)Tb6Al4Ni2 cuboctahedra, faces with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, and faces with eight equivalent Ni(1)Tb6Al2Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TbAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.345
_cell_length_b   5.229
_cell_length_c   8.528
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.733
_symmetry_Int_Tables_number   1
_cell_volume   204.887
_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
  Tb  Tb0  1  0.659  0.319  0.541  1.0
  Tb  Tb1  1  0.330  0.660  0.432  1.0
  Tb  Tb2  1  0.330  0.660  0.068  1.0
  Tb  Tb3  1  0.659  0.319  0.959  1.0
  Al  Al4  1  0.162  0.325  0.750  1.0
  Al  Al5  1  0.160  0.827  0.750  1.0
  Al  Al6  1  0.667  0.827  0.750  1.0
  Al  Al7  1  0.859  0.717  0.250  1.0
  Ni  Ni8  1  0.850  0.187  0.250  1.0
  Ni  Ni9  1  0.337  0.187  0.250  1.0
  Ni  Ni10  1  0.993  0.986  0.511  1.0
  Ni  Ni11  1  0.993  0.986  0.989  1.0
[/CIF]
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The structure described by TbNiAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 12-coordinate geometry to three equivalent Tb(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 Tb site, Tb(2) is bonded in a 16-coordinate geometry to one Tb(2), three equivalent Tb(1), three equivalent Ni(2), four equivalent Ni(1), one Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Tb(1), four equivalent Tb(2), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Al(3) atoms to form distorted NiTb6Al2Ni4 cuboctahedra that share corners with four equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, corners with four equivalent Al(1)Tb6Al4Ni2 cuboctahedra, corners with six equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with two equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, edges with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, faces with two equivalent Al(1)Tb6Al4Ni2 cuboctahedra, faces with two equivalent Al(2)Tb6Al4Ni2 cuboctahedra, faces with four equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, and faces with four equivalent Al(3)Tb6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Tb(1), three equivalent Tb(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 Tb(2), four equivalent Tb(1), two equivalent Ni(2), and four equivalent Al(2) atoms to form distorted AlTb6Al4Ni2 cuboctahedra that share corners with two equivalent Al(3)Tb6Ni6 cuboctahedra, corners with four equivalent Al(1)Tb6Al4Ni2 cuboctahedra, corners with eight equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, edges with two equivalent Al(1)Tb6Al4Ni2 cuboctahedra, edges with four equivalent Al(3)Tb6Ni6 cuboctahedra, faces with four equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, and faces with eight equivalent Al(2)Tb6Al4Ni2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Tb(2), four equivalent Tb(1), two equivalent Ni(2), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlTb6Al4Ni2 cuboctahedra that share corners with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, corners with four equivalent Al(3)Tb6Ni6 cuboctahedra, corners with six equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, edges with two equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with four equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, faces with two equivalent Ni(1)Tb6Al2Ni4 cuboctahedra, faces with two equivalent Al(3)Tb6Ni6 cuboctahedra, faces with four equivalent Al(1)Tb6Al4Ni2 cuboctahedra, and faces with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Tb(1), four equivalent Tb(2), two equivalent Ni(2), and four equivalent Ni(1) atoms to form distorted AlTb6Ni6 cuboctahedra that share corners with two equivalent Al(1)Tb6Al4Ni2 cuboctahedra, corners with four equivalent Al(3)Tb6Ni6 cuboctahedra, corners with eight equivalent Al(2)Tb6Al4Ni2 cuboctahedra, edges with two equivalent Al(3)Tb6Ni6 cuboctahedra, edges with four equivalent Al(1)Tb6Al4Ni2 cuboctahedra, faces with four equivalent Al(2)Tb6Al4Ni2 cuboctahedra, and faces with eight equivalent Ni(1)Tb6Al2Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TbAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.345
_cell_length_b   5.229
_cell_length_c   8.528
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.733
_symmetry_Int_Tables_number   1
_cell_volume   204.887
_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
  Tb  Tb0  1  0.659  0.319  0.541  1.0
  Tb  Tb1  1  0.330  0.660  0.432  1.0
  Tb  Tb2  1  0.330  0.660  0.068  1.0
  Tb  Tb3  1  0.659  0.319  0.959  1.0
  Al  Al4  1  0.162  0.325  0.750  1.0
  Al  Al5  1  0.160  0.827  0.750  1.0
  Al  Al6  1  0.667  0.827  0.750  1.0
  Al  Al7  1  0.859  0.717  0.250  1.0
  Ni  Ni8  1  0.850  0.187  0.250  1.0
  Ni  Ni9  1  0.337  0.187  0.250  1.0
  Ni  Ni10  1  0.993  0.986  0.511  1.0
  Ni  Ni11  1  0.993  0.986  0.989  1.0
[/CIF]
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