The material structure described by Zr5Ni4Al crystallizes in the tetragonal P4_2/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to six equivalent Ni(1) and two equivalent Al(1) atoms. In the second Zr site, Zr(2) is bonded in a rectangular see-saw-like geometry to four equivalent Ni(1) atoms. In the third Zr site, Zr(3) is bonded in a 8-coordinate geometry to six equivalent Ni(1) and two equivalent Al(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Zr(3), one Ni(1), and one Al(1) atom. Al(1) is bonded to four equivalent Zr(1), four equivalent Zr(3), and four equivalent Ni(1) atoms to form face-sharing AlZr8Ni4 cuboctahedra. is represented by the CIF card [CIF]
data_Zr5AlNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.323
_cell_length_b   7.205
_cell_length_c   7.205
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.511
_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
  Al  Al0  1  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.500  0.632  0.121  1.0
  Ni  Ni2  1  0.500  0.121  0.368  1.0
  Ni  Ni3  1  0.500  0.879  0.632  1.0
  Ni  Ni4  1  0.500  0.368  0.879  1.0
  Zr  Zr5  1  0.000  0.349  0.187  1.0
  Zr  Zr6  1  1.000  0.813  0.349  1.0
  Zr  Zr7  1  0.000  0.187  0.651  1.0
  Zr  Zr8  1  0.500  0.000  0.000  1.0
  Zr  Zr9  1  1.000  0.651  0.813  1.0
[/CIF]
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The material structure described by Zr5Ni4Al crystallizes in the tetragonal P4_2/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to six equivalent Ni(1) and two equivalent Al(1) atoms. In the second Zr site, Zr(2) is bonded in a rectangular see-saw-like geometry to four equivalent Ni(1) atoms. In the third Zr site, Zr(3) is bonded in a 8-coordinate geometry to six equivalent Ni(1) and two equivalent Al(1) atoms. Ni(1) is bonded in a 9-coordinate geometry to one Zr(2), three equivalent Zr(1), three equivalent Zr(3), one Ni(1), and one Al(1) atom. Al(1) is bonded to four equivalent Zr(1), four equivalent Zr(3), and four equivalent Ni(1) atoms to form face-sharing AlZr8Ni4 cuboctahedra. is represented by the CIF card [CIF]
data_Zr5AlNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.323
_cell_length_b   7.205
_cell_length_c   7.205
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.511
_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
  Al  Al0  1  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.500  0.632  0.121  1.0
  Ni  Ni2  1  0.500  0.121  0.368  1.0
  Ni  Ni3  1  0.500  0.879  0.632  1.0
  Ni  Ni4  1  0.500  0.368  0.879  1.0
  Zr  Zr5  1  0.000  0.349  0.187  1.0
  Zr  Zr6  1  1.000  0.813  0.349  1.0
  Zr  Zr7  1  0.000  0.187  0.651  1.0
  Zr  Zr8  1  0.500  0.000  0.000  1.0
  Zr  Zr9  1  1.000  0.651  0.813  1.0
[/CIF]
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