The material described by Zr4Ni2Al crystallizes in the triclinic P1 space group. There are sixteen inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one Ni(3), one Ni(4), one Ni(7), one Ni(8), one Al(3), and one Al(4) atom. In the second Zr site, Zr(2) is bonded in a distorted cuboctahedral geometry to one Ni(1), one Ni(2), one Ni(4), one Ni(5), one Ni(7), and one Ni(8) atom. In the third Zr site, Zr(3) is bonded in a 6-coordinate geometry to one Ni(2), one Ni(3), one Ni(5), one Ni(8), one Al(1), and one Al(3) atom. In the fourth Zr site, Zr(4) is bonded in a 6-coordinate geometry to one Ni(1), one Ni(4), one Ni(6), one Ni(7), one Al(1), and one Al(3) atom. In the fifth Zr site, Zr(5) is bonded in a 4-coordinate geometry to one Ni(5), one Ni(6), one Ni(7), one Ni(8), one Al(1), and one Al(4) atom. In the sixth Zr site, Zr(6) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one Al(1), and one Al(4) atom. In the seventh Zr site, Zr(7) is bonded in a 6-coordinate geometry to one Ni(1), one Ni(2), one Ni(5), one Ni(6), one Al(3), and one Al(4) atom. In the eighth Zr site, Zr(8) is bonded in a 4-coordinate geometry to one Ni(5), one Ni(6), one Ni(7), one Ni(8), one Al(2), and one Al(3) atom. In the ninth Zr site, Zr(9) is bonded in a 6-coordinate geometry to one Ni(2), one Ni(3), one Ni(5), one Ni(8), one Al(2), and one Al(4) atom. In the tenth Zr site, Zr(10) is bonded in a 4-coordinate geometry to one Ni(3), one Ni(4), one Ni(7), one Ni(8), one Al(1), and one Al(2) atom. In the eleventh Zr site, Zr(11) is bonded in a 6-coordinate geometry to one Ni(1), one Ni(4), one Ni(6), one Ni(7), one Al(2), and one Al(4) atom. In the twelfth Zr site, Zr(12) is bonded in a 6-coordinate geometry to one Ni(2), one Ni(3), one Ni(4), one Ni(5), one Ni(6), and one Ni(7) atom. In the thirteenth Zr site, Zr(13) is bonded in a 6-coordinate geometry to one Ni(1), one Ni(3), one Ni(4), one Ni(5), one Ni(6), and one Ni(8) atom. In the fourteenth Zr site, Zr(14) is bonded in a 6-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(6), one Ni(7), and one Ni(8) atom. In the fifteenth Zr site, Zr(15) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Ni(5), one Ni(6), one Al(1), and one Al(2) atom. In the sixteenth Zr site, Zr(16) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one Al(2), and one Al(3) atom. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to one Zr(11), one Zr(13), one Zr(14), one Zr(15), one Zr(16), one Zr(2), one Zr(4), one Zr(6), one Zr(7), one Ni(3), one Ni(5), and one Ni(7) atom. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to one Zr(12), one Zr(14), one Zr(15), one Zr(16), one Zr(2), one Zr(3), one Zr(6), one Zr(7), one Zr(9), one Ni(4), one Ni(6), and one Ni(8) atom. In the third Ni site, Ni(3) is bonded in a 12-coordinate geometry to one Zr(1), one Zr(10), one Zr(12), one Zr(13), one Zr(14), one Zr(16), one Zr(3), one Zr(6), one Zr(9), one Ni(1), one Ni(5), and one Ni(7) atom. In the fourth Ni site, Ni(4) is bonded in a 12-coordinate geometry to one Zr(1), one Zr(10), one Zr(11), one Zr(12), one Zr(13), one Zr(16), one Zr(2), one Zr(4), one Zr(6), one Ni(2), one Ni(6), and one Ni(8) atom. In the fifth Ni site, Ni(5) is bonded in a 12-coordinate geometry to one Zr(12), one Zr(13), one Zr(15), one Zr(2), one Zr(3), one Zr(5), one Zr(7), one Zr(8), one Zr(9), one Ni(1), one Ni(3), and one Ni(7) atom. In the sixth Ni site, Ni(6) is bonded in a 12-coordinate geometry to one Zr(11), one Zr(12), one Zr(13), one Zr(14), one Zr(15), one Zr(4), one Zr(5), one Zr(7), one Zr(8), one Ni(2), one Ni(4), and one Ni(8) atom. In the seventh Ni site, Ni(7) is bonded in a 12-coordinate geometry to one Zr(1), one Zr(10), one Zr(11), one Zr(12), one Zr(14), one Zr(2), one Zr(4), one Zr(5), one Zr(8), one Ni(1), one Ni(3), and one Ni(5) atom. In the eighth Ni site, Ni(8) is bonded in a 12-coordinate geometry to one Zr(1), one Zr(10), one Zr(13), one Zr(14), one Zr(2), one Zr(3), one Zr(5), one Zr(8), one Zr(9), one Ni(2), one Ni(4), and one Ni(6) atom. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one Zr(10), one Zr(15), one Zr(3), one Zr(4), one Zr(5), and one Zr(6) atom to form distorted corner-sharing AlZr6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the second Al site, Al(2) is bonded to one Zr(10), one Zr(11), one Zr(15), one Zr(16), one Zr(8), and one Zr(9) atom to form distorted corner-sharing AlZr6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the third Al site, Al(3) is bonded to one Zr(1), one Zr(16), one Zr(3), one Zr(4), one Zr(7), and one Zr(8) atom to form distorted corner-sharing AlZr6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the fourth Al site, Al(4) is bonded to one Zr(1), one Zr(11), one Zr(5), one Zr(6), one Zr(7), and one Zr(9) atom to form distorted corner-sharing AlZr6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. is represented by the CIF card [CIF]
data_Zr4AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.378
_cell_length_b   9.280
_cell_length_c   9.354
_cell_angle_alpha   59.731
_cell_angle_beta   59.071
_cell_angle_gamma   60.264
_symmetry_Int_Tables_number   1
_cell_volume   571.461
_cell_formula_units_Z   4
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  0.149  0.601  0.600  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.853  0.398  0.854  1.0
  Zr  Zr3  1  0.146  0.603  0.145  1.0
  Zr  Zr4  1  0.398  0.399  0.852  1.0
  Zr  Zr5  1  0.603  0.602  0.147  1.0
  Zr  Zr6  1  0.850  0.400  0.401  1.0
  Zr  Zr7  1  0.149  0.148  0.600  1.0
  Zr  Zr8  1  0.604  0.147  0.601  1.0
  Zr  Zr9  1  0.397  0.853  0.854  1.0
  Zr  Zr10  1  0.397  0.852  0.400  1.0
  Zr  Zr11  1  0.000  0.000  0.499  1.0
  Zr  Zr12  1  0.499  0.000  0.001  1.0
  Zr  Zr13  1  0.000  0.499  0.000  1.0
  Zr  Zr14  1  0.604  0.146  0.145  1.0
  Zr  Zr15  1  0.851  0.851  0.400  1.0
  Al  Al16  1  0.500  0.500  0.001  1.0
  Al  Al17  1  0.500  0.001  0.499  1.0
  Al  Al18  1  0.001  0.500  0.500  1.0
  Al  Al19  1  0.500  0.500  0.500  1.0
  Ni  Ni20  1  0.800  0.801  0.097  1.0
  Ni  Ni21  1  0.904  0.198  0.200  1.0
  Ni  Ni22  1  0.801  0.800  0.803  1.0
  Ni  Ni23  1  0.197  0.903  0.199  1.0
  Ni  Ni24  1  0.802  0.097  0.802  1.0
  Ni  Ni25  1  0.199  0.201  0.198  1.0
  Ni  Ni26  1  0.097  0.803  0.799  1.0
  Ni  Ni27  1  0.201  0.198  0.903  1.0
[/CIF]
.
The material described by Zr4Ni2Al crystallizes in the triclinic P1 space group. There are sixteen inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one Ni(3), one Ni(4), one Ni(7), one Ni(8), one Al(3), and one Al(4) atom. In the second Zr site, Zr(2) is bonded in a distorted cuboctahedral geometry to one Ni(1), one Ni(2), one Ni(4), one Ni(5), one Ni(7), and one Ni(8) atom. In the third Zr site, Zr(3) is bonded in a 6-coordinate geometry to one Ni(2), one Ni(3), one Ni(5), one Ni(8), one Al(1), and one Al(3) atom. In the fourth Zr site, Zr(4) is bonded in a 6-coordinate geometry to one Ni(1), one Ni(4), one Ni(6), one Ni(7), one Al(1), and one Al(3) atom. In the fifth Zr site, Zr(5) is bonded in a 4-coordinate geometry to one Ni(5), one Ni(6), one Ni(7), one Ni(8), one Al(1), and one Al(4) atom. In the sixth Zr site, Zr(6) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one Al(1), and one Al(4) atom. In the seventh Zr site, Zr(7) is bonded in a 6-coordinate geometry to one Ni(1), one Ni(2), one Ni(5), one Ni(6), one Al(3), and one Al(4) atom. In the eighth Zr site, Zr(8) is bonded in a 4-coordinate geometry to one Ni(5), one Ni(6), one Ni(7), one Ni(8), one Al(2), and one Al(3) atom. In the ninth Zr site, Zr(9) is bonded in a 6-coordinate geometry to one Ni(2), one Ni(3), one Ni(5), one Ni(8), one Al(2), and one Al(4) atom. In the tenth Zr site, Zr(10) is bonded in a 4-coordinate geometry to one Ni(3), one Ni(4), one Ni(7), one Ni(8), one Al(1), and one Al(2) atom. In the eleventh Zr site, Zr(11) is bonded in a 6-coordinate geometry to one Ni(1), one Ni(4), one Ni(6), one Ni(7), one Al(2), and one Al(4) atom. In the twelfth Zr site, Zr(12) is bonded in a 6-coordinate geometry to one Ni(2), one Ni(3), one Ni(4), one Ni(5), one Ni(6), and one Ni(7) atom. In the thirteenth Zr site, Zr(13) is bonded in a 6-coordinate geometry to one Ni(1), one Ni(3), one Ni(4), one Ni(5), one Ni(6), and one Ni(8) atom. In the fourteenth Zr site, Zr(14) is bonded in a 6-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(6), one Ni(7), and one Ni(8) atom. In the fifteenth Zr site, Zr(15) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Ni(5), one Ni(6), one Al(1), and one Al(2) atom. In the sixteenth Zr site, Zr(16) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), one Ni(4), one Al(2), and one Al(3) atom. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to one Zr(11), one Zr(13), one Zr(14), one Zr(15), one Zr(16), one Zr(2), one Zr(4), one Zr(6), one Zr(7), one Ni(3), one Ni(5), and one Ni(7) atom. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to one Zr(12), one Zr(14), one Zr(15), one Zr(16), one Zr(2), one Zr(3), one Zr(6), one Zr(7), one Zr(9), one Ni(4), one Ni(6), and one Ni(8) atom. In the third Ni site, Ni(3) is bonded in a 12-coordinate geometry to one Zr(1), one Zr(10), one Zr(12), one Zr(13), one Zr(14), one Zr(16), one Zr(3), one Zr(6), one Zr(9), one Ni(1), one Ni(5), and one Ni(7) atom. In the fourth Ni site, Ni(4) is bonded in a 12-coordinate geometry to one Zr(1), one Zr(10), one Zr(11), one Zr(12), one Zr(13), one Zr(16), one Zr(2), one Zr(4), one Zr(6), one Ni(2), one Ni(6), and one Ni(8) atom. In the fifth Ni site, Ni(5) is bonded in a 12-coordinate geometry to one Zr(12), one Zr(13), one Zr(15), one Zr(2), one Zr(3), one Zr(5), one Zr(7), one Zr(8), one Zr(9), one Ni(1), one Ni(3), and one Ni(7) atom. In the sixth Ni site, Ni(6) is bonded in a 12-coordinate geometry to one Zr(11), one Zr(12), one Zr(13), one Zr(14), one Zr(15), one Zr(4), one Zr(5), one Zr(7), one Zr(8), one Ni(2), one Ni(4), and one Ni(8) atom. In the seventh Ni site, Ni(7) is bonded in a 12-coordinate geometry to one Zr(1), one Zr(10), one Zr(11), one Zr(12), one Zr(14), one Zr(2), one Zr(4), one Zr(5), one Zr(8), one Ni(1), one Ni(3), and one Ni(5) atom. In the eighth Ni site, Ni(8) is bonded in a 12-coordinate geometry to one Zr(1), one Zr(10), one Zr(13), one Zr(14), one Zr(2), one Zr(3), one Zr(5), one Zr(8), one Zr(9), one Ni(2), one Ni(4), and one Ni(6) atom. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one Zr(10), one Zr(15), one Zr(3), one Zr(4), one Zr(5), and one Zr(6) atom to form distorted corner-sharing AlZr6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the second Al site, Al(2) is bonded to one Zr(10), one Zr(11), one Zr(15), one Zr(16), one Zr(8), and one Zr(9) atom to form distorted corner-sharing AlZr6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the third Al site, Al(3) is bonded to one Zr(1), one Zr(16), one Zr(3), one Zr(4), one Zr(7), and one Zr(8) atom to form distorted corner-sharing AlZr6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the fourth Al site, Al(4) is bonded to one Zr(1), one Zr(11), one Zr(5), one Zr(6), one Zr(7), and one Zr(9) atom to form distorted corner-sharing AlZr6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. is represented by the CIF card [CIF]
data_Zr4AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.378
_cell_length_b   9.280
_cell_length_c   9.354
_cell_angle_alpha   59.731
_cell_angle_beta   59.071
_cell_angle_gamma   60.264
_symmetry_Int_Tables_number   1
_cell_volume   571.461
_cell_formula_units_Z   4
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  0.149  0.601  0.600  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.853  0.398  0.854  1.0
  Zr  Zr3  1  0.146  0.603  0.145  1.0
  Zr  Zr4  1  0.398  0.399  0.852  1.0
  Zr  Zr5  1  0.603  0.602  0.147  1.0
  Zr  Zr6  1  0.850  0.400  0.401  1.0
  Zr  Zr7  1  0.149  0.148  0.600  1.0
  Zr  Zr8  1  0.604  0.147  0.601  1.0
  Zr  Zr9  1  0.397  0.853  0.854  1.0
  Zr  Zr10  1  0.397  0.852  0.400  1.0
  Zr  Zr11  1  0.000  0.000  0.499  1.0
  Zr  Zr12  1  0.499  0.000  0.001  1.0
  Zr  Zr13  1  0.000  0.499  0.000  1.0
  Zr  Zr14  1  0.604  0.146  0.145  1.0
  Zr  Zr15  1  0.851  0.851  0.400  1.0
  Al  Al16  1  0.500  0.500  0.001  1.0
  Al  Al17  1  0.500  0.001  0.499  1.0
  Al  Al18  1  0.001  0.500  0.500  1.0
  Al  Al19  1  0.500  0.500  0.500  1.0
  Ni  Ni20  1  0.800  0.801  0.097  1.0
  Ni  Ni21  1  0.904  0.198  0.200  1.0
  Ni  Ni22  1  0.801  0.800  0.803  1.0
  Ni  Ni23  1  0.197  0.903  0.199  1.0
  Ni  Ni24  1  0.802  0.097  0.802  1.0
  Ni  Ni25  1  0.199  0.201  0.198  1.0
  Ni  Ni26  1  0.097  0.803  0.799  1.0
  Ni  Ni27  1  0.201  0.198  0.903  1.0
[/CIF]
.