The material described by HfMoAl crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one Mo(1); two equivalent Mo(3); four equivalent Mo(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the third Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), one Mo(1), two equivalent Mo(3), four equivalent Mo(2), two equivalent Al(2), and three equivalent Al(1) atoms. In the fourth Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one Mo(3); two equivalent Mo(1); two equivalent Mo(2); three equivalent Al(1); and four equivalent Al(2) atoms. In the fifth Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the sixth Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), one Mo(1), two equivalent Mo(3), four equivalent Mo(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two Hf(2,2); four Hf(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form MoHf6Al6 cuboctahedra that share corners with two equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, corners with four equivalent Mo(1)Hf6Al6 cuboctahedra, corners with four equivalent Al(1)Hf6Al2Mo4 cuboctahedra, corners with eight equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, edges with two equivalent Mo(1)Hf6Al6 cuboctahedra, edges with four equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, faces with four equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, faces with six equivalent Al(1)Hf6Al2Mo4 cuboctahedra, and faces with eight equivalent Al(2)Hf6Al4Mo2 cuboctahedra. In the second Mo site, Mo(2) is bonded to two Hf(1,1); four Hf(2,2,2); two equivalent Mo(2); two equivalent Mo(3); and two equivalent Al(1) atoms to form distorted MoHf6Al2Mo4 cuboctahedra that share corners with four equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, corners with four equivalent Mo(1)Hf6Al6 cuboctahedra, corners with four equivalent Al(1)Hf6Al2Mo4 cuboctahedra, corners with six equivalent Al(2)Hf6Al4Mo2 cuboctahedra, edges with two equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, edges with four equivalent Al(2)Hf6Al4Mo2 cuboctahedra, faces with two equivalent Mo(1)Hf6Al6 cuboctahedra, faces with two equivalent Al(2)Hf6Al4Mo2 cuboctahedra, faces with four equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, faces with four equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, and faces with six equivalent Al(1)Hf6Al2Mo4 cuboctahedra. In the third Mo site, Mo(3) is bonded to two Hf(1,1); four Hf(2,2); four equivalent Mo(2); and two equivalent Al(1) atoms to form distorted MoHf6Al2Mo4 cuboctahedra that share corners with two equivalent Mo(1)Hf6Al6 cuboctahedra, corners with four equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, corners with four equivalent Al(1)Hf6Al2Mo4 cuboctahedra, corners with eight equivalent Al(2)Hf6Al4Mo2 cuboctahedra, edges with two equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, edges with four equivalent Mo(1)Hf6Al6 cuboctahedra, faces with four equivalent Al(2)Hf6Al4Mo2 cuboctahedra, faces with six equivalent Al(1)Hf6Al2Mo4 cuboctahedra, and faces with eight equivalent Mo(2)Hf6Al2Mo4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Hf(1,1); three equivalent Hf(2); one Mo(1); one Mo(3); two equivalent Mo(2); and two equivalent Al(2) atoms to form distorted AlHf6Al2Mo4 cuboctahedra that share corners with two equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, corners with two equivalent Mo(1)Hf6Al6 cuboctahedra, corners with four equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, corners with four equivalent Al(2)Hf6Al4Mo2 cuboctahedra, edges with six equivalent Al(1)Hf6Al2Mo4 cuboctahedra, faces with two equivalent Al(1)Hf6Al2Mo4 cuboctahedra, faces with three equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, faces with three equivalent Mo(1)Hf6Al6 cuboctahedra, faces with six equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, and faces with six equivalent Al(2)Hf6Al4Mo2 cuboctahedra. In the second Al site, Al(2) is bonded to two Hf(2,2); four Hf(1,1,1); two equivalent Mo(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlHf6Al4Mo2 cuboctahedra that share corners with four equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, corners with four equivalent Al(1)Hf6Al2Mo4 cuboctahedra, corners with four equivalent Al(2)Hf6Al4Mo2 cuboctahedra, corners with six equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, edges with two equivalent Al(2)Hf6Al4Mo2 cuboctahedra, edges with four equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, faces with two equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, faces with two equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, faces with four equivalent Mo(1)Hf6Al6 cuboctahedra, faces with four equivalent Al(2)Hf6Al4Mo2 cuboctahedra, and faces with six equivalent Al(1)Hf6Al2Mo4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfAlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.284
_cell_length_b   5.284
_cell_length_c   8.700
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.269
_symmetry_Int_Tables_number   1
_cell_volume   209.791
_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
  Hf  Hf0  1  0.335  0.665  0.186  1.0
  Hf  Hf1  1  0.671  0.329  0.315  1.0
  Hf  Hf2  1  0.671  0.329  0.685  1.0
  Hf  Hf3  1  0.335  0.665  0.814  1.0
  Al  Al4  1  0.996  0.004  0.249  1.0
  Al  Al5  1  0.996  0.004  0.751  1.0
  Al  Al6  1  0.830  0.659  0.000  1.0
  Al  Al7  1  0.341  0.170  0.000  1.0
  Mo  Mo8  1  0.831  0.169  0.000  1.0
  Mo  Mo9  1  0.171  0.345  0.500  1.0
  Mo  Mo10  1  0.655  0.829  0.500  1.0
  Mo  Mo11  1  0.169  0.831  0.500  1.0
[/CIF]
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The material described by HfMoAl crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the second Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2); three Hf(1,1); one Mo(1); two equivalent Mo(3); four equivalent Mo(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the third Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), one Mo(1), two equivalent Mo(3), four equivalent Mo(2), two equivalent Al(2), and three equivalent Al(1) atoms. In the fourth Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1); three Hf(2,2); one Mo(3); two equivalent Mo(1); two equivalent Mo(2); three equivalent Al(1); and four equivalent Al(2) atoms. In the fifth Hf site, Hf(1) is bonded in a 16-coordinate geometry to one Hf(1), three equivalent Hf(2), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the sixth Hf site, Hf(2) is bonded in a 16-coordinate geometry to one Hf(2), three equivalent Hf(1), one Mo(1), two equivalent Mo(3), four equivalent Mo(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two Hf(2,2); four Hf(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form MoHf6Al6 cuboctahedra that share corners with two equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, corners with four equivalent Mo(1)Hf6Al6 cuboctahedra, corners with four equivalent Al(1)Hf6Al2Mo4 cuboctahedra, corners with eight equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, edges with two equivalent Mo(1)Hf6Al6 cuboctahedra, edges with four equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, faces with four equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, faces with six equivalent Al(1)Hf6Al2Mo4 cuboctahedra, and faces with eight equivalent Al(2)Hf6Al4Mo2 cuboctahedra. In the second Mo site, Mo(2) is bonded to two Hf(1,1); four Hf(2,2,2); two equivalent Mo(2); two equivalent Mo(3); and two equivalent Al(1) atoms to form distorted MoHf6Al2Mo4 cuboctahedra that share corners with four equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, corners with four equivalent Mo(1)Hf6Al6 cuboctahedra, corners with four equivalent Al(1)Hf6Al2Mo4 cuboctahedra, corners with six equivalent Al(2)Hf6Al4Mo2 cuboctahedra, edges with two equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, edges with four equivalent Al(2)Hf6Al4Mo2 cuboctahedra, faces with two equivalent Mo(1)Hf6Al6 cuboctahedra, faces with two equivalent Al(2)Hf6Al4Mo2 cuboctahedra, faces with four equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, faces with four equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, and faces with six equivalent Al(1)Hf6Al2Mo4 cuboctahedra. In the third Mo site, Mo(3) is bonded to two Hf(1,1); four Hf(2,2); four equivalent Mo(2); and two equivalent Al(1) atoms to form distorted MoHf6Al2Mo4 cuboctahedra that share corners with two equivalent Mo(1)Hf6Al6 cuboctahedra, corners with four equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, corners with four equivalent Al(1)Hf6Al2Mo4 cuboctahedra, corners with eight equivalent Al(2)Hf6Al4Mo2 cuboctahedra, edges with two equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, edges with four equivalent Mo(1)Hf6Al6 cuboctahedra, faces with four equivalent Al(2)Hf6Al4Mo2 cuboctahedra, faces with six equivalent Al(1)Hf6Al2Mo4 cuboctahedra, and faces with eight equivalent Mo(2)Hf6Al2Mo4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Hf(1,1); three equivalent Hf(2); one Mo(1); one Mo(3); two equivalent Mo(2); and two equivalent Al(2) atoms to form distorted AlHf6Al2Mo4 cuboctahedra that share corners with two equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, corners with two equivalent Mo(1)Hf6Al6 cuboctahedra, corners with four equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, corners with four equivalent Al(2)Hf6Al4Mo2 cuboctahedra, edges with six equivalent Al(1)Hf6Al2Mo4 cuboctahedra, faces with two equivalent Al(1)Hf6Al2Mo4 cuboctahedra, faces with three equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, faces with three equivalent Mo(1)Hf6Al6 cuboctahedra, faces with six equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, and faces with six equivalent Al(2)Hf6Al4Mo2 cuboctahedra. In the second Al site, Al(2) is bonded to two Hf(2,2); four Hf(1,1,1); two equivalent Mo(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlHf6Al4Mo2 cuboctahedra that share corners with four equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, corners with four equivalent Al(1)Hf6Al2Mo4 cuboctahedra, corners with four equivalent Al(2)Hf6Al4Mo2 cuboctahedra, corners with six equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, edges with two equivalent Al(2)Hf6Al4Mo2 cuboctahedra, edges with four equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, faces with two equivalent Mo(2)Hf6Al2Mo4 cuboctahedra, faces with two equivalent Mo(3)Hf6Al2Mo4 cuboctahedra, faces with four equivalent Mo(1)Hf6Al6 cuboctahedra, faces with four equivalent Al(2)Hf6Al4Mo2 cuboctahedra, and faces with six equivalent Al(1)Hf6Al2Mo4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfAlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.284
_cell_length_b   5.284
_cell_length_c   8.700
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.269
_symmetry_Int_Tables_number   1
_cell_volume   209.791
_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
  Hf  Hf0  1  0.335  0.665  0.186  1.0
  Hf  Hf1  1  0.671  0.329  0.315  1.0
  Hf  Hf2  1  0.671  0.329  0.685  1.0
  Hf  Hf3  1  0.335  0.665  0.814  1.0
  Al  Al4  1  0.996  0.004  0.249  1.0
  Al  Al5  1  0.996  0.004  0.751  1.0
  Al  Al6  1  0.830  0.659  0.000  1.0
  Al  Al7  1  0.341  0.170  0.000  1.0
  Mo  Mo8  1  0.831  0.169  0.000  1.0
  Mo  Mo9  1  0.171  0.345  0.500  1.0
  Mo  Mo10  1  0.655  0.829  0.500  1.0
  Mo  Mo11  1  0.169  0.831  0.500  1.0
[/CIF]
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