The material structure described by Fe6Al6Zr crystallizes in the orthorhombic Immm space group. Zr(1) is bonded in a 20-coordinate geometry to four equivalent Fe(2), eight equivalent Fe(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Fe(1), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Zr(1), two equivalent Fe(2), four equivalent Fe(1), one Al(1), and two equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to one Zr(1), two equivalent Fe(2), four equivalent Fe(1), and one Al(2) atom. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Fe(2), four equivalent Fe(1), and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Zr(AlFe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.496
_cell_length_b   6.496
_cell_length_c   6.496
_cell_angle_alpha   135.468
_cell_angle_beta   98.364
_cell_angle_gamma   98.145
_symmetry_Int_Tables_number   1
_cell_volume   177.877
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.656  0.656  0.000  1.0
  Al  Al2  1  0.344  0.344  0.000  1.0
  Al  Al3  1  0.335  0.000  0.335  1.0
  Al  Al4  1  0.665  0.000  0.665  1.0
  Al  Al5  1  0.186  0.686  0.500  1.0
  Al  Al6  1  0.814  0.314  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  Fe  Fe8  1  0.500  0.000  0.000  1.0
  Fe  Fe9  1  0.000  0.500  0.000  1.0
  Fe  Fe10  1  0.000  0.000  0.500  1.0
  Fe  Fe11  1  0.760  0.500  0.260  1.0
  Fe  Fe12  1  0.240  0.500  0.740  1.0
[/CIF]
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The material structure described by Fe6Al6Zr crystallizes in the orthorhombic Immm space group. Zr(1) is bonded in a 20-coordinate geometry to four equivalent Fe(2), eight equivalent Fe(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Fe(1), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Zr(1), two equivalent Fe(2), four equivalent Fe(1), one Al(1), and two equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to one Zr(1), two equivalent Fe(2), four equivalent Fe(1), and one Al(2) atom. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Fe(2), four equivalent Fe(1), and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Zr(AlFe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.496
_cell_length_b   6.496
_cell_length_c   6.496
_cell_angle_alpha   135.468
_cell_angle_beta   98.364
_cell_angle_gamma   98.145
_symmetry_Int_Tables_number   1
_cell_volume   177.877
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.656  0.656  0.000  1.0
  Al  Al2  1  0.344  0.344  0.000  1.0
  Al  Al3  1  0.335  0.000  0.335  1.0
  Al  Al4  1  0.665  0.000  0.665  1.0
  Al  Al5  1  0.186  0.686  0.500  1.0
  Al  Al6  1  0.814  0.314  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  Fe  Fe8  1  0.500  0.000  0.000  1.0
  Fe  Fe9  1  0.000  0.500  0.000  1.0
  Fe  Fe10  1  0.000  0.000  0.500  1.0
  Fe  Fe11  1  0.760  0.500  0.260  1.0
  Fe  Fe12  1  0.240  0.500  0.740  1.0
[/CIF]
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