The material described by Zr5Ni4Al crystallizes in the monoclinic P2/m space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent Ni(2), four equivalent Ni(1), and two equivalent Al(1) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), and two equivalent Al(1) atoms. In the third Zr site, Zr(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. In the fourth Zr site, Zr(4) is bonded in a 8-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), and two equivalent Al(1) atoms. In the fifth Zr site, Zr(5) is bonded in a 8-coordinate geometry to two equivalent Ni(2), four equivalent Ni(1), and two equivalent Al(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to one Zr(2), one Zr(3), one Zr(4), two equivalent Zr(1), two equivalent Zr(5), one Ni(1), and one Al(1) atom. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(3), one Zr(5), two equivalent Zr(2), two equivalent Zr(4), one Ni(2), and one Al(1) atom. Al(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(4), two equivalent Zr(5), two equivalent Ni(1), and two equivalent Ni(2) atoms to form face-sharing AlZr8Ni4 cuboctahedra. is represented by the CIF file [CIF]
data_Zr5AlNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.359
_cell_length_b   7.178
_cell_length_c   7.201
_cell_angle_alpha   90.158
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   173.635
_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  0.122  0.632  1.0
  Ni  Ni2  1  0.500  0.368  0.122  1.0
  Ni  Ni3  1  0.500  0.632  0.878  1.0
  Ni  Ni4  1  0.500  0.878  0.368  1.0
  Zr  Zr5  1  0.000  0.189  0.353  1.0
  Zr  Zr6  1  -0.000  0.353  0.811  1.0
  Zr  Zr7  1  1.000  0.647  0.189  1.0
  Zr  Zr8  1  0.500  1.000  0.000  1.0
  Zr  Zr9  1  1.000  0.811  0.647  1.0
[/CIF]
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The material described by Zr5Ni4Al crystallizes in the monoclinic P2/m space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent Ni(2), four equivalent Ni(1), and two equivalent Al(1) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), and two equivalent Al(1) atoms. In the third Zr site, Zr(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. In the fourth Zr site, Zr(4) is bonded in a 8-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), and two equivalent Al(1) atoms. In the fifth Zr site, Zr(5) is bonded in a 8-coordinate geometry to two equivalent Ni(2), four equivalent Ni(1), and two equivalent Al(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to one Zr(2), one Zr(3), one Zr(4), two equivalent Zr(1), two equivalent Zr(5), one Ni(1), and one Al(1) atom. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(3), one Zr(5), two equivalent Zr(2), two equivalent Zr(4), one Ni(2), and one Al(1) atom. Al(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(4), two equivalent Zr(5), two equivalent Ni(1), and two equivalent Ni(2) atoms to form face-sharing AlZr8Ni4 cuboctahedra. is represented by the CIF file [CIF]
data_Zr5AlNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.359
_cell_length_b   7.178
_cell_length_c   7.201
_cell_angle_alpha   90.158
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   173.635
_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  0.122  0.632  1.0
  Ni  Ni2  1  0.500  0.368  0.122  1.0
  Ni  Ni3  1  0.500  0.632  0.878  1.0
  Ni  Ni4  1  0.500  0.878  0.368  1.0
  Zr  Zr5  1  0.000  0.189  0.353  1.0
  Zr  Zr6  1  -0.000  0.353  0.811  1.0
  Zr  Zr7  1  1.000  0.647  0.189  1.0
  Zr  Zr8  1  0.500  1.000  0.000  1.0
  Zr  Zr9  1  1.000  0.811  0.647  1.0
[/CIF]
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