The material described by CuZrAl crystallizes in the orthorhombic Imma space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), six equivalent Cu(1), and six equivalent Al(1) atoms. Cu(1) is bonded to six equivalent Zr(1), two equivalent Cu(1), and four equivalent Al(1) atoms to form CuZr6Al4Cu2 cuboctahedra that share corners with eight equivalent Al(1)Zr6Al2Cu4 cuboctahedra, corners with ten equivalent Cu(1)Zr6Al4Cu2 cuboctahedra, edges with six equivalent Cu(1)Zr6Al4Cu2 cuboctahedra, faces with six equivalent Cu(1)Zr6Al4Cu2 cuboctahedra, and faces with twelve equivalent Al(1)Zr6Al2Cu4 cuboctahedra. Al(1) is bonded to six equivalent Zr(1), four equivalent Cu(1), and two equivalent Al(1) atoms to form distorted AlZr6Al2Cu4 cuboctahedra that share corners with eight equivalent Cu(1)Zr6Al4Cu2 cuboctahedra, corners with ten equivalent Al(1)Zr6Al2Cu4 cuboctahedra, edges with six equivalent Al(1)Zr6Al2Cu4 cuboctahedra, faces with six equivalent Al(1)Zr6Al2Cu4 cuboctahedra, and faces with twelve equivalent Cu(1)Zr6Al4Cu2 cuboctahedra. is represented by the CIF file [CIF]
data_ZrAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.147
_cell_length_b   5.145
_cell_length_c   5.146
_cell_angle_alpha   119.818
_cell_angle_beta   118.749
_cell_angle_gamma   91.228
_symmetry_Int_Tables_number   1
_cell_volume   97.381
_cell_formula_units_Z   2
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  0.875  0.625  0.250  1.0
  Zr  Zr1  1  0.125  0.375  0.750  1.0
  Al  Al2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by CuZrAl crystallizes in the orthorhombic Imma space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), six equivalent Cu(1), and six equivalent Al(1) atoms. Cu(1) is bonded to six equivalent Zr(1), two equivalent Cu(1), and four equivalent Al(1) atoms to form CuZr6Al4Cu2 cuboctahedra that share corners with eight equivalent Al(1)Zr6Al2Cu4 cuboctahedra, corners with ten equivalent Cu(1)Zr6Al4Cu2 cuboctahedra, edges with six equivalent Cu(1)Zr6Al4Cu2 cuboctahedra, faces with six equivalent Cu(1)Zr6Al4Cu2 cuboctahedra, and faces with twelve equivalent Al(1)Zr6Al2Cu4 cuboctahedra. Al(1) is bonded to six equivalent Zr(1), four equivalent Cu(1), and two equivalent Al(1) atoms to form distorted AlZr6Al2Cu4 cuboctahedra that share corners with eight equivalent Cu(1)Zr6Al4Cu2 cuboctahedra, corners with ten equivalent Al(1)Zr6Al2Cu4 cuboctahedra, edges with six equivalent Al(1)Zr6Al2Cu4 cuboctahedra, faces with six equivalent Al(1)Zr6Al2Cu4 cuboctahedra, and faces with twelve equivalent Cu(1)Zr6Al4Cu2 cuboctahedra. is represented by the CIF file [CIF]
data_ZrAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.147
_cell_length_b   5.145
_cell_length_c   5.146
_cell_angle_alpha   119.818
_cell_angle_beta   118.749
_cell_angle_gamma   91.228
_symmetry_Int_Tables_number   1
_cell_volume   97.381
_cell_formula_units_Z   2
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  0.875  0.625  0.250  1.0
  Zr  Zr1  1  0.125  0.375  0.750  1.0
  Al  Al2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
[/CIF]
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