The compound described by Zr2Fe3Al crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), nine equivalent Fe(1), and three equivalent Al(1) atoms. Fe(1) is bonded to six equivalent Zr(1), four equivalent Fe(1), and two equivalent Al(1) atoms to form FeZr6Al2Fe4 cuboctahedra that share corners with four equivalent Al(1)Zr6Fe6 cuboctahedra, corners with fourteen equivalent Fe(1)Zr6Al2Fe4 cuboctahedra, edges with six equivalent Fe(1)Zr6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)Zr6Fe6 cuboctahedra, and faces with twelve equivalent Fe(1)Zr6Al2Fe4 cuboctahedra. Al(1) is bonded to six equivalent Zr(1) and six equivalent Fe(1) atoms to form AlZr6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Zr6Al2Fe4 cuboctahedra, edges with six equivalent Al(1)Zr6Fe6 cuboctahedra, faces with two equivalent Al(1)Zr6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Zr6Al2Fe4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2AlFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.038
_cell_length_b   5.038
_cell_length_c   8.328
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   183.078
_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  0.333  0.333  0.565  1.0
  Zr  Zr1  1  0.667  0.667  0.435  1.0
  Zr  Zr2  1  0.667  0.667  0.065  1.0
  Zr  Zr3  1  0.333  0.333  0.935  1.0
  Al  Al4  1  0.000  1.000  0.500  1.0
  Al  Al5  1  0.000  1.000  1.000  1.0
  Fe  Fe6  1  0.829  0.342  0.750  1.0
  Fe  Fe7  1  0.342  0.829  0.750  1.0
  Fe  Fe8  1  0.829  0.829  0.750  1.0
  Fe  Fe9  1  0.171  0.658  0.250  1.0
  Fe  Fe10  1  0.658  0.171  0.250  1.0
  Fe  Fe11  1  0.171  0.171  0.250  1.0
[/CIF]
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The compound described by Zr2Fe3Al crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), nine equivalent Fe(1), and three equivalent Al(1) atoms. Fe(1) is bonded to six equivalent Zr(1), four equivalent Fe(1), and two equivalent Al(1) atoms to form FeZr6Al2Fe4 cuboctahedra that share corners with four equivalent Al(1)Zr6Fe6 cuboctahedra, corners with fourteen equivalent Fe(1)Zr6Al2Fe4 cuboctahedra, edges with six equivalent Fe(1)Zr6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)Zr6Fe6 cuboctahedra, and faces with twelve equivalent Fe(1)Zr6Al2Fe4 cuboctahedra. Al(1) is bonded to six equivalent Zr(1) and six equivalent Fe(1) atoms to form AlZr6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Zr6Al2Fe4 cuboctahedra, edges with six equivalent Al(1)Zr6Fe6 cuboctahedra, faces with two equivalent Al(1)Zr6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Zr6Al2Fe4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2AlFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.038
_cell_length_b   5.038
_cell_length_c   8.328
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   183.078
_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  0.333  0.333  0.565  1.0
  Zr  Zr1  1  0.667  0.667  0.435  1.0
  Zr  Zr2  1  0.667  0.667  0.065  1.0
  Zr  Zr3  1  0.333  0.333  0.935  1.0
  Al  Al4  1  0.000  1.000  0.500  1.0
  Al  Al5  1  0.000  1.000  1.000  1.0
  Fe  Fe6  1  0.829  0.342  0.750  1.0
  Fe  Fe7  1  0.342  0.829  0.750  1.0
  Fe  Fe8  1  0.829  0.829  0.750  1.0
  Fe  Fe9  1  0.171  0.658  0.250  1.0
  Fe  Fe10  1  0.658  0.171  0.250  1.0
  Fe  Fe11  1  0.171  0.171  0.250  1.0
[/CIF]
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