The crystal structure described by ZrMnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Mn(3); two equivalent Mn(1); two equivalent Mn(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 Zr(1,1); one Mn(1); two equivalent Mn(3); four equivalent Mn(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 Mn(1); two equivalent Mn(3); four equivalent Mn(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 Zr(2,2); one Mn(3); two equivalent Mn(1); two equivalent Mn(2); three equivalent Al(1); and four equivalent Al(2) atoms. In the fifth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Mn(3); two equivalent Mn(1); two equivalent Mn(2); three equivalent Al(1); and four equivalent Al(2) atoms. In the sixth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Mn(1); two equivalent Mn(3); four equivalent Mn(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the seventh Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Mn(1); two equivalent Mn(3); four equivalent Mn(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the eighth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Mn(3); two equivalent Mn(1); two equivalent Mn(2); three equivalent Al(1); and four equivalent Al(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form MnZr6Al6 cuboctahedra that share corners with two equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, corners with four equivalent Mn(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Mn4Al2 cuboctahedra, corners with eight equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, edges with two equivalent Mn(1)Zr6Al6 cuboctahedra, edges with four equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, faces with four equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, faces with six equivalent Al(1)Zr6Mn4Al2 cuboctahedra, and faces with eight equivalent Al(2)Zr6Mn2Al4 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Zr(1,1); four Zr(2,2,2,2); two equivalent Mn(2); two equivalent Mn(3); and two equivalent Al(1) atoms to form distorted MnZr6Mn4Al2 cuboctahedra that share corners with four equivalent Mn(1)Zr6Al6 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, corners with four equivalent Al(1)Zr6Mn4Al2 cuboctahedra, corners with six equivalent Al(2)Zr6Mn2Al4 cuboctahedra, edges with two equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, edges with four equivalent Al(2)Zr6Mn2Al4 cuboctahedra, faces with two equivalent Mn(1)Zr6Al6 cuboctahedra, faces with two equivalent Al(2)Zr6Mn2Al4 cuboctahedra, faces with four equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, faces with four equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, and faces with six equivalent Al(1)Zr6Mn4Al2 cuboctahedra. In the third Mn site, Mn(3) is bonded to two Zr(1,1); four Zr(2,2); four equivalent Mn(2); and two equivalent Al(1) atoms to form MnZr6Mn4Al2 cuboctahedra that share corners with two equivalent Mn(1)Zr6Al6 cuboctahedra, corners with four equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, corners with four equivalent Al(1)Zr6Mn4Al2 cuboctahedra, corners with eight equivalent Al(2)Zr6Mn2Al4 cuboctahedra, edges with two equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, edges with four equivalent Mn(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Mn2Al4 cuboctahedra, faces with six equivalent Al(1)Zr6Mn4Al2 cuboctahedra, and faces with eight equivalent Mn(2)Zr6Mn4Al2 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Zr(1,1); three Zr(2,2); one Mn(1); one Mn(3); two equivalent Mn(2); and two equivalent Al(2) atoms to form AlZr6Mn4Al2 cuboctahedra that share corners with two equivalent Mn(1)Zr6Al6 cuboctahedra, corners with two equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, corners with four equivalent Al(2)Zr6Mn2Al4 cuboctahedra, edges with six equivalent Al(1)Zr6Mn4Al2 cuboctahedra, faces with two equivalent Al(1)Zr6Mn4Al2 cuboctahedra, faces with three equivalent Mn(1)Zr6Al6 cuboctahedra, faces with three equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, faces with six equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, and faces with six equivalent Al(2)Zr6Mn2Al4 cuboctahedra. In the second Al site, Al(2) is bonded to two Zr(2,2); four Zr(1,1,1,1); two equivalent Mn(1); two equivalent Al(1); and two equivalent Al(2) atoms to form AlZr6Mn2Al4 cuboctahedra that share corners with four equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, corners with four equivalent Al(2)Zr6Mn2Al4 cuboctahedra, corners with four equivalent Al(1)Zr6Mn4Al2 cuboctahedra, corners with six equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, edges with two equivalent Al(2)Zr6Mn2Al4 cuboctahedra, edges with four equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, faces with two equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, faces with four equivalent Mn(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Mn2Al4 cuboctahedra, and faces with six equivalent Al(1)Zr6Mn4Al2 cuboctahedra. is represented by the CIF file [CIF]
data_ZrMnAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.145
_cell_length_b   5.249
_cell_length_c   8.454
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.670
_symmetry_Int_Tables_number   1
_cell_volume   196.387
_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  0.668  0.334  0.557  1.0
  Zr  Zr1  1  0.337  0.668  0.429  1.0
  Zr  Zr2  1  0.337  0.668  0.071  1.0
  Zr  Zr3  1  0.668  0.334  0.943  1.0
  Mn  Mn4  1  0.664  0.832  0.750  1.0
  Mn  Mn5  1  0.823  0.651  0.250  1.0
  Mn  Mn6  1  0.823  0.172  0.250  1.0
  Mn  Mn7  1  0.348  0.174  0.250  1.0
  Al  Al8  1  0.992  0.996  0.491  1.0
  Al  Al9  1  0.992  0.996  0.009  1.0
  Al  Al10  1  0.174  0.343  0.750  1.0
  Al  Al11  1  0.174  0.831  0.750  1.0
[/CIF]
.
The crystal structure described by ZrMnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Mn(3); two equivalent Mn(1); two equivalent Mn(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 Zr(1,1); one Mn(1); two equivalent Mn(3); four equivalent Mn(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 Mn(1); two equivalent Mn(3); four equivalent Mn(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 Zr(2,2); one Mn(3); two equivalent Mn(1); two equivalent Mn(2); three equivalent Al(1); and four equivalent Al(2) atoms. In the fifth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Mn(3); two equivalent Mn(1); two equivalent Mn(2); three equivalent Al(1); and four equivalent Al(2) atoms. In the sixth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Mn(1); two equivalent Mn(3); four equivalent Mn(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the seventh Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Mn(1); two equivalent Mn(3); four equivalent Mn(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the eighth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Mn(3); two equivalent Mn(1); two equivalent Mn(2); three equivalent Al(1); and four equivalent Al(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form MnZr6Al6 cuboctahedra that share corners with two equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, corners with four equivalent Mn(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Mn4Al2 cuboctahedra, corners with eight equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, edges with two equivalent Mn(1)Zr6Al6 cuboctahedra, edges with four equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, faces with four equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, faces with six equivalent Al(1)Zr6Mn4Al2 cuboctahedra, and faces with eight equivalent Al(2)Zr6Mn2Al4 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Zr(1,1); four Zr(2,2,2,2); two equivalent Mn(2); two equivalent Mn(3); and two equivalent Al(1) atoms to form distorted MnZr6Mn4Al2 cuboctahedra that share corners with four equivalent Mn(1)Zr6Al6 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, corners with four equivalent Al(1)Zr6Mn4Al2 cuboctahedra, corners with six equivalent Al(2)Zr6Mn2Al4 cuboctahedra, edges with two equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, edges with four equivalent Al(2)Zr6Mn2Al4 cuboctahedra, faces with two equivalent Mn(1)Zr6Al6 cuboctahedra, faces with two equivalent Al(2)Zr6Mn2Al4 cuboctahedra, faces with four equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, faces with four equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, and faces with six equivalent Al(1)Zr6Mn4Al2 cuboctahedra. In the third Mn site, Mn(3) is bonded to two Zr(1,1); four Zr(2,2); four equivalent Mn(2); and two equivalent Al(1) atoms to form MnZr6Mn4Al2 cuboctahedra that share corners with two equivalent Mn(1)Zr6Al6 cuboctahedra, corners with four equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, corners with four equivalent Al(1)Zr6Mn4Al2 cuboctahedra, corners with eight equivalent Al(2)Zr6Mn2Al4 cuboctahedra, edges with two equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, edges with four equivalent Mn(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Mn2Al4 cuboctahedra, faces with six equivalent Al(1)Zr6Mn4Al2 cuboctahedra, and faces with eight equivalent Mn(2)Zr6Mn4Al2 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three Zr(1,1); three Zr(2,2); one Mn(1); one Mn(3); two equivalent Mn(2); and two equivalent Al(2) atoms to form AlZr6Mn4Al2 cuboctahedra that share corners with two equivalent Mn(1)Zr6Al6 cuboctahedra, corners with two equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, corners with four equivalent Al(2)Zr6Mn2Al4 cuboctahedra, edges with six equivalent Al(1)Zr6Mn4Al2 cuboctahedra, faces with two equivalent Al(1)Zr6Mn4Al2 cuboctahedra, faces with three equivalent Mn(1)Zr6Al6 cuboctahedra, faces with three equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, faces with six equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, and faces with six equivalent Al(2)Zr6Mn2Al4 cuboctahedra. In the second Al site, Al(2) is bonded to two Zr(2,2); four Zr(1,1,1,1); two equivalent Mn(1); two equivalent Al(1); and two equivalent Al(2) atoms to form AlZr6Mn2Al4 cuboctahedra that share corners with four equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, corners with four equivalent Al(2)Zr6Mn2Al4 cuboctahedra, corners with four equivalent Al(1)Zr6Mn4Al2 cuboctahedra, corners with six equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, edges with two equivalent Al(2)Zr6Mn2Al4 cuboctahedra, edges with four equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn4Al2 cuboctahedra, faces with two equivalent Mn(3)Zr6Mn4Al2 cuboctahedra, faces with four equivalent Mn(1)Zr6Al6 cuboctahedra, faces with four equivalent Al(2)Zr6Mn2Al4 cuboctahedra, and faces with six equivalent Al(1)Zr6Mn4Al2 cuboctahedra. is represented by the CIF file [CIF]
data_ZrMnAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.145
_cell_length_b   5.249
_cell_length_c   8.454
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.670
_symmetry_Int_Tables_number   1
_cell_volume   196.387
_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  0.668  0.334  0.557  1.0
  Zr  Zr1  1  0.337  0.668  0.429  1.0
  Zr  Zr2  1  0.337  0.668  0.071  1.0
  Zr  Zr3  1  0.668  0.334  0.943  1.0
  Mn  Mn4  1  0.664  0.832  0.750  1.0
  Mn  Mn5  1  0.823  0.651  0.250  1.0
  Mn  Mn6  1  0.823  0.172  0.250  1.0
  Mn  Mn7  1  0.348  0.174  0.250  1.0
  Al  Al8  1  0.992  0.996  0.491  1.0
  Al  Al9  1  0.992  0.996  0.009  1.0
  Al  Al10  1  0.174  0.343  0.750  1.0
  Al  Al11  1  0.174  0.831  0.750  1.0
[/CIF]
.