data_Al4Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87
_cell_length_b   9.87
_cell_length_c   9.87
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4Ni3
_chemical_formula_sum   'Al32 Ni24'
_cell_volume   739.37
_cell_formula_units_Z   8
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  0.0  0.0  0.0  1.0
  Al  Al1  1  0.85  0.85  0.85  1.0
  Al  Al2  1  0.15  0.85  0.85  1.0
  Al  Al3  1  0.7  0.0  0.0  1.0
  Al  Al4  1  0.85  0.1  0.0  1.0
  Al  Al5  1  0.0  0.85  0.75  1.0
  Al  Al6  1  0.0  0.85  0.1  1.0
  Al  Al7  1  0.85  0.75  0.0  1.0
  Al  Al8  1  0.59  0.7  0.85  1.0
  Al  Al9  1  0.95  0.7  0.85  1.0
  Al  Al10  1  0.9  0.7  0.85  1.0
  Al  Al11  1  0.25  0.7  0.85  1.0
  Al  Al12  1  0.85  0.25  0.7  1.0
  Al  Al13  1  0.7  0.85  0.9  1.0
  Al  Al14  1  0.85  0.9  0.7  1.0
  Al  Al15  1  0.7  0.85  0.25  1.0
  Al  Al16  1  0.85  0.85  0.15  1.0
  Al  Al17  1  0.0  0.0  0.7  1.0
  Al  Al18  1  0.0  0.7  0.0  1.0
  Al  Al19  1  0.85  0.15  0.85  1.0
  Al  Al20  1  0.0  0.85  0.44  1.0
  Al  Al21  1  0.85  0.8  0.0  1.0
  Al  Al22  1  0.0  0.85  0.8  1.0
  Al  Al23  1  0.85  0.44  0.0  1.0
  Al  Al24  1  0.44  0.0  0.85  1.0
  Al  Al25  1  0.8  0.0  0.85  1.0
  Al  Al26  1  0.75  0.0  0.85  1.0
  Al  Al27  1  0.1  0.0  0.85  1.0
  Al  Al28  1  0.85  0.95  0.7  1.0
  Al  Al29  1  0.7  0.85  0.59  1.0
  Al  Al30  1  0.85  0.59  0.7  1.0
  Al  Al31  1  0.7  0.85  0.95  1.0
  Ni  Ni32  1  0.35  0.27  0.2  1.0
  Ni  Ni33  1  0.8  0.34  0.27  1.0
  Ni  Ni34  1  0.12  0.5  0.35  1.0
  Ni  Ni35  1  0.5  0.05  0.27  1.0
  Ni  Ni36  1  0.05  0.27  0.5  1.0
  Ni  Ni37  1  0.27  0.8  0.34  1.0
  Ni  Ni38  1  0.27  0.2  0.35  1.0
  Ni  Ni39  1  0.35  0.42  0.9  1.0
  Ni  Ni40  1  0.5  0.34  0.42  1.0
  Ni  Ni41  1  0.42  0.2  0.65  1.0
  Ni  Ni42  1  0.35  0.12  0.5  1.0
  Ni  Ni43  1  0.5  0.35  0.12  1.0
  Ni  Ni44  1  0.2  0.34  0.58  1.0
  Ni  Ni45  1  0.34  0.58  0.2  1.0
  Ni  Ni46  1  0.27  0.5  0.05  1.0
  Ni  Ni47  1  0.2  0.35  0.27  1.0
  Ni  Ni48  1  0.34  0.27  0.8  1.0
  Ni  Ni49  1  0.42  0.5  0.34  1.0
  Ni  Ni50  1  0.42  0.9  0.35  1.0
  Ni  Ni51  1  0.65  0.42  0.2  1.0
  Ni  Ni52  1  0.2  0.65  0.42  1.0
  Ni  Ni53  1  0.58  0.2  0.34  1.0
  Ni  Ni54  1  0.9  0.35  0.42  1.0
  Ni  Ni55  1  0.34  0.42  0.5  1.0

data_Al4Ni3
_symmetry_space_group_name_H-M   R3
_cell_length_a   16.11
_cell_length_b   16.11
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Al4Ni3
_chemical_formula_sum   'Al96 Ni72'
_cell_volume   2218.12
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
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  9  0.01  0.58  0.43  1.0
  Al  Al1  9  0.02  0.14  0.83  1.0
  Al  Al2  9  0.02  0.88  0.98  1.0
  Al  Al3  9  0.03  0.12  0.81  1.0
  Al  Al4  9  0.1  0.35  0.6  1.0
  Al  Al5  9  0.1  0.2  0.9  1.0
  Al  Al6  9  0.12  0.08  0.88  1.0
  Al  Al7  9  0.14  0.02  0.71  1.0
  Al  Al8  9  0.14  0.12  0.86  1.0
  Al  Al9  9  0.2  0.1  0.95  1.0
  Al  Al10  3  0.0  0.0  0.0  1.0
  Al  Al11  3  0.0  0.0  0.85  1.0
  Ni  Ni12  9  0.0  0.22  0.27  1.0
  Ni  Ni13  9  0.0  0.08  0.42  1.0
  Ni  Ni14  9  0.01  0.47  0.89  1.0
  Ni  Ni15  9  0.03  0.83  0.32  1.0
  Ni  Ni16  9  0.08  0.07  0.28  1.0
  Ni  Ni17  9  0.11  0.67  0.09  1.0
  Ni  Ni18  9  0.13  0.79  0.14  1.0
  Ni  Ni19  9  0.16  0.46  0.04  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni
Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 1 - - - 1 13 o o o 1 25 o + o 1 14 o o o 1 21 o o + 1 10 o o o 1 22 + o o 2 27 o + o 2 5 o o o 2 22 o o o 2 11 o o o 2 24 o + o 3 13 o - - 3 31 o - - 3 4 o o o 3 26 o o - 3 24 o o - 4 26 o o - 4 25 o o - 4 19 o o - 4 23 o o o 4 24 o o - 5 22 o o o 5 17 o + o 5 20 o o o 5 27 o + o 6 21 - o o 6 7 - o o 6 18 o o o 6 16 - o o 6 20 o o o 6 23 - o o 7 21 o o o 7 16 o o o 7 18 + o o 7 23 o o o 8 13 o o o 8 31 o o o 9 10 o o o 9 18 + o + 9 23 o o + 9 30 o o o 10 18 + o + 10 23 o o + 10 30 o o o 11 24 o + o 12 19 o o o 12 23 o o + 13 31 o o o 13 24 o + o 14 28 o o o 14 17 + + o 14 20 + o o 14 29 o o o 15 16 o o o 15 20 + o o 16 21 o o o 16 20 + o o 17 28 - - o 17 27 o o o 17 20 o - o 18 23 - o o 19 26 o o o 19 25 o o o 19 23 o o + 20 28 - o o 20 52 o o o 20 37 o o o 20 42 o + o 20 27 o + o 22 27 o + o 23 51 o o o 23 33 o o o 23 34 + o o 24 48 o o o 24 41 o o o 24 43 o o + 24 27 o o o 24 31 o - o 24 26 o o o 25 26 o o o 28 29 o o o 32 38 o o o 32 49 o o o 32 47 o o o 32 43 o o o 32 40 o o o 33 54 o o o 34 52 o o o 34 47 o o o 35 53 o o o 36 44 o o o 37 50 o o o 38 47 o o o 38 55 o o o 38 42 o o o 38 40 o o o 39 48 o o o 40 49 o o o 40 55 o o o 40 53 o o o 41 42 o o o 43 51 o o o 44 55 o o o 45 46 o o o 45 49 o o o 47 49 o o o 47 55 o o o 49 55 o o o 
Al4Ni3 crystallizes in the trigonal R3 space group. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to one Ni(3), two equivalent Ni(6), and one Al(5) atom. The Ni(1)-Ni(3) bond length is 1.91 Å. Both Ni(1)-Ni(6) bond lengths are 1.89 Å. The Ni(1)-Al(5) bond length is 3.01 Å. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to one Ni(5), one Ni(7), and one Al(4) atom. The Ni(2)-Ni(5) bond length is 1.44 Å. The Ni(2)-Ni(7) bond length is 1.96 Å. The Ni(2)-Al(4) bond length is 3.09 Å. In the third Ni site, Ni(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one Ni(7) atom. The Ni(3)-Ni(7) bond length is 1.22 Å. In the fourth Ni site, Ni(4) is bonded in a 2-coordinate geometry to one Ni(5) and one Ni(8) atom. The Ni(4)-Ni(5) bond length is 1.96 Å. The Ni(4)-Ni(8) bond length is 1.22 Å. In the fifth Ni site, Ni(5) is bonded in a 2-coordinate geometry to one Ni(2) and one Ni(4) atom. In the sixth Ni site, Ni(6) is bonded in a 6-coordinate geometry to one Ni(8), two equivalent Ni(1), two equivalent Ni(6), and one Al(7) atom. The Ni(6)-Ni(8) bond length is 1.91 Å. Both Ni(6)-Ni(6) bond lengths are 2.12 Å. The Ni(6)-Al(7) bond length is 3.01 Å. In the seventh Ni site, Ni(7) is bonded in a 2-coordinate geometry to one Ni(2) and one Ni(3) atom. In the eighth Ni site, Ni(8) is bonded in a distorted bent 120 degrees geometry to one Ni(4) and one Ni(6) atom. There are twelve inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Al(2) and three equivalent Al(5) atoms. The Al(1)-Al(2) bond length is 1.50 Å. All Al(1)-Al(5) bond lengths are 2.07 Å. In the second Al site, Al(2) is bonded in a distorted hexagonal pyramidal geometry to one Al(1), three equivalent Al(12), and three equivalent Al(9) atoms. All Al(2)-Al(12) bond lengths are 1.72 Å. All Al(2)-Al(9) bond lengths are 1.72 Å. In the third Al site, Al(3) is bonded in a 6-coordinate geometry to one Al(10), one Al(11), one Al(12), one Al(5), one Al(6), and one Al(8) atom. The Al(3)-Al(10) bond length is 2.07 Å. The Al(3)-Al(11) bond length is 2.76 Å. The Al(3)-Al(12) bond length is 1.41 Å. The Al(3)-Al(5) bond length is 1.72 Å. The Al(3)-Al(6) bond length is 1.50 Å. The Al(3)-Al(8) bond length is 2.05 Å. In the fourth Al site, Al(4) is bonded in a 6-coordinate geometry to one Ni(2), one Al(11), one Al(5), one Al(6), one Al(8), and one Al(9) atom. The Al(4)-Al(11) bond length is 2.45 Å. The Al(4)-Al(5) bond length is 1.50 Å. The Al(4)-Al(6) bond length is 1.72 Å. The Al(4)-Al(8) bond length is 1.41 Å. The Al(4)-Al(9) bond length is 1.50 Å. In the fifth Al site, Al(5) is bonded in a 6-coordinate geometry to one Ni(1), one Al(1), one Al(12), one Al(3), one Al(4), and one Al(6) atom. The Al(5)-Al(12) bond length is 1.29 Å. The Al(5)-Al(6) bond length is 1.26 Å. In the sixth Al site, Al(6) is bonded in a single-bond geometry to one Al(12), one Al(3), one Al(4), and one Al(5) atom. The Al(6)-Al(12) bond length is 0.52 Å. In the seventh Al site, Al(7) is bonded in a 3-coordinate geometry to one Ni(6), one Al(8), and one Al(9) atom. The Al(7)-Al(8) bond length is 1.26 Å. The Al(7)-Al(9) bond length is 1.29 Å. In the eighth Al site, Al(8) is bonded in a single-bond geometry to one Al(3), one Al(4), one Al(7), and one Al(9) atom. The Al(8)-Al(9) bond length is 0.52 Å. In the ninth Al site, Al(9) is bonded in a single-bond geometry to one Al(2), one Al(4), one Al(7), and one Al(8) atom. In the tenth Al site, Al(10) is bonded in a distorted single-bond geometry to one Al(11) and one Al(3) atom. The Al(10)-Al(11) bond length is 2.95 Å. In the eleventh Al site, Al(11) is bonded in a 3-coordinate geometry to one Al(10), one Al(3), and one Al(4) atom. In the twelfth Al site, Al(12) is bonded in a single-bond geometry to one Al(2), one Al(3), one Al(5), and one Al(6) atom.