The material described by TmFeAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 16-coordinate geometry to one Tm(1), three equivalent Tm(2), three equivalent Fe(1), four equivalent Fe(2), one Al(3), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Tm site, Tm(2) is bonded in a 12-coordinate geometry to three equivalent Tm(1), two equivalent Fe(2), three equivalent Fe(1), one Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Tm(1), three equivalent Tm(2), two equivalent Fe(2), one Al(1), one Al(3), and two equivalent Al(2) atoms to form FeTm6Al4Fe2 cuboctahedra that share corners with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with two equivalent Al(1)Tm6Fe6 cuboctahedra, corners with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, faces with three equivalent Al(3)Tm6Al4Fe2 cuboctahedra, faces with three equivalent Al(1)Tm6Fe6 cuboctahedra, faces with six equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Tm6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Tm(2), four equivalent Tm(1), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form FeTm6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with six equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with two equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with four equivalent Al(1)Tm6Fe6 cuboctahedra, and faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Tm(2), four equivalent Tm(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form AlTm6Fe6 cuboctahedra that share corners with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Tm6Fe6 cuboctahedra, corners with eight equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with two equivalent Al(1)Tm6Fe6 cuboctahedra, edges with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, faces with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Tm6Al2Fe4 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Tm(1), four equivalent Tm(2), two equivalent Fe(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Tm6Fe6 cuboctahedra, corners with six equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Tm6Fe6 cuboctahedra, faces with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Tm(1), four equivalent Tm(2), two equivalent Fe(1), and four equivalent Al(2) atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with two equivalent Al(1)Tm6Fe6 cuboctahedra, corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, edges with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, edges with four equivalent Al(1)Tm6Fe6 cuboctahedra, faces with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, and faces with eight equivalent Al(2)Tm6Al4Fe2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TmAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.345
_cell_length_b   5.328
_cell_length_c   8.509
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.894
_symmetry_Int_Tables_number   1
_cell_volume   210.042
_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
  Tm  Tm0  1  0.667  0.333  0.565  1.0
  Tm  Tm1  1  0.327  0.664  0.448  1.0
  Tm  Tm2  1  0.327  0.664  0.052  1.0
  Tm  Tm3  1  0.667  0.333  0.935  1.0
  Al  Al4  1  0.671  0.835  0.750  1.0
  Al  Al5  1  0.836  0.672  0.250  1.0
  Al  Al6  1  0.836  0.163  0.250  1.0
  Al  Al7  1  0.329  0.164  0.250  1.0
  Fe  Fe8  1  0.012  0.006  0.511  1.0
  Fe  Fe9  1  0.012  0.006  0.989  1.0
  Fe  Fe10  1  0.159  0.328  0.750  1.0
  Fe  Fe11  1  0.159  0.831  0.750  1.0
[/CIF]
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The material described by TmFeAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 16-coordinate geometry to one Tm(1), three equivalent Tm(2), three equivalent Fe(1), four equivalent Fe(2), one Al(3), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Tm site, Tm(2) is bonded in a 12-coordinate geometry to three equivalent Tm(1), two equivalent Fe(2), three equivalent Fe(1), one Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Tm(1), three equivalent Tm(2), two equivalent Fe(2), one Al(1), one Al(3), and two equivalent Al(2) atoms to form FeTm6Al4Fe2 cuboctahedra that share corners with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with two equivalent Al(1)Tm6Fe6 cuboctahedra, corners with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, faces with three equivalent Al(3)Tm6Al4Fe2 cuboctahedra, faces with three equivalent Al(1)Tm6Fe6 cuboctahedra, faces with six equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Tm6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Tm(2), four equivalent Tm(1), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Al(1) atoms to form FeTm6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with six equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with two equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with four equivalent Al(1)Tm6Fe6 cuboctahedra, and faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Tm(2), four equivalent Tm(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form AlTm6Fe6 cuboctahedra that share corners with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Tm6Fe6 cuboctahedra, corners with eight equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with two equivalent Al(1)Tm6Fe6 cuboctahedra, edges with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, faces with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Tm6Al2Fe4 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Tm(1), four equivalent Tm(2), two equivalent Fe(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(1)Tm6Fe6 cuboctahedra, corners with six equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Tm6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Tm6Fe6 cuboctahedra, faces with four equivalent Al(2)Tm6Al4Fe2 cuboctahedra, faces with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra. In the third Al site, Al(3) is bonded to two equivalent Tm(1), four equivalent Tm(2), two equivalent Fe(1), and four equivalent Al(2) atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with two equivalent Al(1)Tm6Fe6 cuboctahedra, corners with four equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, corners with four equivalent Al(3)Tm6Al4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, edges with two equivalent Al(3)Tm6Al4Fe2 cuboctahedra, edges with four equivalent Al(1)Tm6Fe6 cuboctahedra, faces with four equivalent Fe(2)Tm6Al2Fe4 cuboctahedra, faces with six equivalent Fe(1)Tm6Al4Fe2 cuboctahedra, and faces with eight equivalent Al(2)Tm6Al4Fe2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TmAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.345
_cell_length_b   5.328
_cell_length_c   8.509
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.894
_symmetry_Int_Tables_number   1
_cell_volume   210.042
_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
  Tm  Tm0  1  0.667  0.333  0.565  1.0
  Tm  Tm1  1  0.327  0.664  0.448  1.0
  Tm  Tm2  1  0.327  0.664  0.052  1.0
  Tm  Tm3  1  0.667  0.333  0.935  1.0
  Al  Al4  1  0.671  0.835  0.750  1.0
  Al  Al5  1  0.836  0.672  0.250  1.0
  Al  Al6  1  0.836  0.163  0.250  1.0
  Al  Al7  1  0.329  0.164  0.250  1.0
  Fe  Fe8  1  0.012  0.006  0.511  1.0
  Fe  Fe9  1  0.012  0.006  0.989  1.0
  Fe  Fe10  1  0.159  0.328  0.750  1.0
  Fe  Fe11  1  0.159  0.831  0.750  1.0
[/CIF]
.