data_Fe17Ni12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59
_cell_length_b   7.59
_cell_length_c   7.59
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe17Ni12
_chemical_formula_sum   'Fe17 Ni12'
_cell_volume   336.34
_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
  Fe  Fe0  1  0.23  0.76  0.23  1.0
  Fe  Fe1  1  0.15  0.38  0.15  1.0
  Fe  Fe2  1  0.23  1.0  0.77  1.0
  Fe  Fe3  1  0.77  1.0  0.23  1.0
  Fe  Fe4  1  0.23  0.77  1.0  1.0
  Fe  Fe5  1  0.77  0.23  1.0  1.0
  Fe  Fe6  1  0.15  0.15  0.38  1.0
  Fe  Fe7  1  0.23  0.23  0.76  1.0
  Fe  Fe8  1  1.0  0.77  0.23  1.0
  Fe  Fe9  1  1.0  0.23  0.77  1.0
  Fe  Fe10  1  0.76  0.23  0.23  1.0
  Fe  Fe11  1  0.38  0.15  0.15  1.0
  Fe  Fe12  1  0.56  0.44  0.56  1.0
  Fe  Fe13  1  0.82  0.82  0.82  1.0
  Fe  Fe14  1  0.56  0.56  0.44  1.0
  Fe  Fe15  1  0.44  0.56  0.56  1.0
  Fe  Fe16  1  0.0  0.0  0.0  1.0
  Ni  Ni17  1  0.56  0.11  0.56  1.0
  Ni  Ni18  1  0.82  0.49  0.82  1.0
  Ni  Ni19  1  0.18  0.27  0.82  1.0
  Ni  Ni20  1  0.82  0.27  0.18  1.0
  Ni  Ni21  1  0.18  0.82  0.27  1.0
  Ni  Ni22  1  0.82  0.18  0.27  1.0
  Ni  Ni23  1  0.82  0.82  0.49  1.0
  Ni  Ni24  1  0.56  0.56  0.11  1.0
  Ni  Ni25  1  0.27  0.82  0.18  1.0
  Ni  Ni26  1  0.27  0.18  0.82  1.0
  Ni  Ni27  1  0.11  0.56  0.56  1.0
  Ni  Ni28  1  0.49  0.82  0.82  1.0

data_Fe17Ni12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.39
_cell_length_b   12.39
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe17Ni12
_chemical_formula_sum   'Fe51 Ni36'
_cell_volume   1009.01
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+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
  Fe  Fe0  18  0.1  0.43  0.67  1.0
  Fe  Fe1  9  0.02  0.51  0.74  1.0
  Fe  Fe2  9  0.04  0.08  0.52  1.0
  Fe  Fe3  9  0.16  0.08  0.23  1.0
  Fe  Fe4  3  0.0  0.0  0.0  1.0
  Fe  Fe5  3  0.0  0.0  0.82  1.0
  Ni  Ni6  18  0.06  0.48  0.76  1.0
  Ni  Ni7  9  0.03  0.51  0.08  1.0
  Ni  Ni8  9  0.11  0.22  0.71  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni
Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 21 o o o 0 25 o o o 0 1 o o o 0 17 o + o 1 9 - o - 1 20 - o o 1 5 - o - 1 25 o o o 1 21 o o o 1 19 o o - 1 16 o o o 1 11 o o o 1 6 o o o 1 15 o o o 1 14 o o o 2 26 o + o 2 11 o + + 2 23 - o o 2 27 o o o 2 28 o o o 3 22 o + o 3 6 + + o 3 23 o o o 3 24 o o o 3 28 o o - 4 25 o o + 4 11 o + + 4 18 - o o 4 27 o o o 4 28 o o o 5 20 o o + 5 17 o o o 5 18 o o o 5 28 o - o 6 16 o o o 6 22 - o o 6 19 o o o 6 21 o - o 6 8 - - o 6 15 o o o 6 12 o o o 6 11 o o o 6 26 o o o 6 7 o o o 7 19 o o o 7 26 o o o 7 24 o o + 8 21 + o o 8 18 o o - 8 23 o o o 8 24 o o o 9 19 + o o 9 17 o o o 9 18 o o o 9 23 o - o 10 22 o o o 10 20 o o o 10 11 o o o 10 27 + o o 11 16 o o o 11 26 o o - 11 14 o o o 11 25 o - o 11 22 o o o 11 20 o o o 11 12 o o o 12 14 o o o 12 15 o o o 12 17 o o o 12 18 o o o 13 16 + + + 13 18 o o o 13 23 o o o 13 28 o o o 14 15 o o o 14 23 o o o 14 24 o o o 15 27 o o o 15 28 o o o 17 25 o - o 17 21 o - o 17 18 o o o 19 24 o o + 20 27 + o o 22 27 + o o 23 24 o o o 24 26 o o - 27 28 o o o 
Fe17Ni12 crystallizes in the trigonal R3m space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a water-like geometry to one Fe(2) and two equivalent Ni(3) atoms. The Fe(1)-Fe(2) bond length is 2.54 Å. Both Fe(1)-Ni(3) bond lengths are 0.69 Å. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to one Fe(1), one Fe(6), two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(4), two equivalent Ni(1), and two equivalent Ni(3) atoms. The Fe(2)-Fe(6) bond length is 2.41 Å. Both Fe(2)-Fe(2) bond lengths are 2.92 Å. Both Fe(2)-Fe(3) bond lengths are 2.38 Å. Both Fe(2)-Fe(4) bond lengths are 2.66 Å. Both Fe(2)-Ni(1) bond lengths are 3.16 Å. Both Fe(2)-Ni(3) bond lengths are 2.51 Å. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(2), one Ni(1), one Ni(3), and two equivalent Ni(2) atoms. The Fe(3)-Ni(1) bond length is 2.76 Å. The Fe(3)-Ni(3) bond length is 1.23 Å. There is one shorter (2.65 Å) and one longer (2.73 Å) Fe(3)-Ni(2) bond length. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to two equivalent Fe(2), two equivalent Fe(4), one Ni(1), and one Ni(2) atom. Both Fe(4)-Fe(4) bond lengths are 1.50 Å. The Fe(4)-Ni(1) bond length is 2.53 Å. The Fe(4)-Ni(2) bond length is 2.05 Å. In the fifth Fe site, Fe(5) is bonded in a distorted single-bond geometry to one Fe(6) and three equivalent Ni(2) atoms. The Fe(5)-Fe(6) bond length is 1.36 Å. All Fe(5)-Ni(2) bond lengths are 2.50 Å. In the sixth Fe site, Fe(6) is bonded in a distorted single-bond geometry to one Fe(5) and three equivalent Fe(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Fe(4), two equivalent Fe(2), two equivalent Fe(3), and one Ni(2) atom. The Ni(1)-Ni(2) bond length is 2.42 Å. In the second Ni site, Ni(2) is bonded in a 7-coordinate geometry to one Fe(4), one Fe(5), four equivalent Fe(3), and one Ni(1) atom. In the third Ni site, Ni(3) is bonded in a 2-coordinate geometry to one Fe(1), one Fe(2), and one Fe(3) atom.