The crystal structure described by ZrMoAl crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(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 Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(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 Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(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 fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two Zr(2,2); four equivalent Zr(1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted MoZr6Al6 cuboctahedra that share corners with two equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, corners with four equivalent Mo(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Mo4 cuboctahedra, corners with eight equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, edges with two equivalent Mo(1)Zr6Al6 cuboctahedra, edges with four equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, faces with four equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, faces with six equivalent Al(1)Zr6Al2Mo4 cuboctahedra, and faces with eight equivalent Al(2)Zr6Al4Mo2 cuboctahedra. In the second Mo site, Mo(2) is bonded to two equivalent Zr(1); four Zr(2,2); two equivalent Mo(2); two equivalent Mo(3); and two equivalent Al(1) atoms to form distorted MoZr6Al2Mo4 cuboctahedra that share corners with four equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, corners with four equivalent Mo(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Mo4 cuboctahedra, corners with six equivalent Al(2)Zr6Al4Mo2 cuboctahedra, edges with two equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, edges with four equivalent Al(2)Zr6Al4Mo2 cuboctahedra, faces with two equivalent Mo(1)Zr6Al6 cuboctahedra, faces with two equivalent Al(2)Zr6Al4Mo2 cuboctahedra, faces with four equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, faces with four equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Mo4 cuboctahedra. In the third Mo site, Mo(3) is bonded to two equivalent Zr(1); four Zr(2,2); four equivalent Mo(2); and two equivalent Al(1) atoms to form distorted MoZr6Al2Mo4 cuboctahedra that share corners with two equivalent Mo(1)Zr6Al6 cuboctahedra, corners with four equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Mo4 cuboctahedra, corners with eight equivalent Al(2)Zr6Al4Mo2 cuboctahedra, edges with two equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, edges with four equivalent Mo(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4Mo2 cuboctahedra, faces with six equivalent Al(1)Zr6Al2Mo4 cuboctahedra, and faces with eight equivalent Mo(2)Zr6Al2Mo4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Mo(1), one Mo(3), two equivalent Mo(2), and two equivalent Al(2) atoms to form distorted AlZr6Al2Mo4 cuboctahedra that share corners with two equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, corners with two equivalent Mo(1)Zr6Al6 cuboctahedra, corners with four equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Mo2 cuboctahedra, edges with six equivalent Al(1)Zr6Al2Mo4 cuboctahedra, faces with two equivalent Al(1)Zr6Al2Mo4 cuboctahedra, faces with three equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, faces with three equivalent Mo(1)Zr6Al6 cuboctahedra, faces with six equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, and faces with six equivalent Al(2)Zr6Al4Mo2 cuboctahedra. In the second Al site, Al(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Mo(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlZr6Al4Mo2 cuboctahedra that share corners with four equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Mo4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Mo2 cuboctahedra, corners with six equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, edges with two equivalent Al(2)Zr6Al4Mo2 cuboctahedra, edges with four equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, faces with two equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, faces with two equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, faces with four equivalent Mo(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4Mo2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Mo4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.319
_cell_length_b   5.319
_cell_length_c   8.890
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.255
_symmetry_Int_Tables_number   1
_cell_volume   217.237
_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
  Zr  Zr0  1  0.335  0.665  0.186  1.0
  Zr  Zr1  1  0.670  0.330  0.315  1.0
  Zr  Zr2  1  0.670  0.330  0.685  1.0
  Zr  Zr3  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  0.831  0.659  0.000  1.0
  Al  Al7  1  0.341  0.169  0.000  1.0
  Mo  Mo8  1  0.832  0.168  0.000  1.0
  Mo  Mo9  1  0.169  0.343  0.500  1.0
  Mo  Mo10  1  0.657  0.831  0.500  1.0
  Mo  Mo11  1  0.169  0.831  0.500  1.0
[/CIF]
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The crystal structure described by ZrMoAl crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(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 Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(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 Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(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 fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two Zr(2,2); four equivalent Zr(1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted MoZr6Al6 cuboctahedra that share corners with two equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, corners with four equivalent Mo(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Mo4 cuboctahedra, corners with eight equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, edges with two equivalent Mo(1)Zr6Al6 cuboctahedra, edges with four equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, faces with four equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, faces with six equivalent Al(1)Zr6Al2Mo4 cuboctahedra, and faces with eight equivalent Al(2)Zr6Al4Mo2 cuboctahedra. In the second Mo site, Mo(2) is bonded to two equivalent Zr(1); four Zr(2,2); two equivalent Mo(2); two equivalent Mo(3); and two equivalent Al(1) atoms to form distorted MoZr6Al2Mo4 cuboctahedra that share corners with four equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, corners with four equivalent Mo(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Mo4 cuboctahedra, corners with six equivalent Al(2)Zr6Al4Mo2 cuboctahedra, edges with two equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, edges with four equivalent Al(2)Zr6Al4Mo2 cuboctahedra, faces with two equivalent Mo(1)Zr6Al6 cuboctahedra, faces with two equivalent Al(2)Zr6Al4Mo2 cuboctahedra, faces with four equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, faces with four equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Mo4 cuboctahedra. In the third Mo site, Mo(3) is bonded to two equivalent Zr(1); four Zr(2,2); four equivalent Mo(2); and two equivalent Al(1) atoms to form distorted MoZr6Al2Mo4 cuboctahedra that share corners with two equivalent Mo(1)Zr6Al6 cuboctahedra, corners with four equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Mo4 cuboctahedra, corners with eight equivalent Al(2)Zr6Al4Mo2 cuboctahedra, edges with two equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, edges with four equivalent Mo(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4Mo2 cuboctahedra, faces with six equivalent Al(1)Zr6Al2Mo4 cuboctahedra, and faces with eight equivalent Mo(2)Zr6Al2Mo4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Mo(1), one Mo(3), two equivalent Mo(2), and two equivalent Al(2) atoms to form distorted AlZr6Al2Mo4 cuboctahedra that share corners with two equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, corners with two equivalent Mo(1)Zr6Al6 cuboctahedra, corners with four equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Mo2 cuboctahedra, edges with six equivalent Al(1)Zr6Al2Mo4 cuboctahedra, faces with two equivalent Al(1)Zr6Al2Mo4 cuboctahedra, faces with three equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, faces with three equivalent Mo(1)Zr6Al6 cuboctahedra, faces with six equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, and faces with six equivalent Al(2)Zr6Al4Mo2 cuboctahedra. In the second Al site, Al(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Mo(1); two equivalent Al(1); and two equivalent Al(2) atoms to form distorted AlZr6Al4Mo2 cuboctahedra that share corners with four equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Mo4 cuboctahedra, corners with four equivalent Al(2)Zr6Al4Mo2 cuboctahedra, corners with six equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, edges with two equivalent Al(2)Zr6Al4Mo2 cuboctahedra, edges with four equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, faces with two equivalent Mo(2)Zr6Al2Mo4 cuboctahedra, faces with two equivalent Mo(3)Zr6Al2Mo4 cuboctahedra, faces with four equivalent Mo(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Al4Mo2 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Mo4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.319
_cell_length_b   5.319
_cell_length_c   8.890
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.255
_symmetry_Int_Tables_number   1
_cell_volume   217.237
_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
  Zr  Zr0  1  0.335  0.665  0.186  1.0
  Zr  Zr1  1  0.670  0.330  0.315  1.0
  Zr  Zr2  1  0.670  0.330  0.685  1.0
  Zr  Zr3  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  0.831  0.659  0.000  1.0
  Al  Al7  1  0.341  0.169  0.000  1.0
  Mo  Mo8  1  0.832  0.168  0.000  1.0
  Mo  Mo9  1  0.169  0.343  0.500  1.0
  Mo  Mo10  1  0.657  0.831  0.500  1.0
  Mo  Mo11  1  0.169  0.831  0.500  1.0
[/CIF]
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