data_Fe12Ni17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   7.4
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe12Ni17
_chemical_formula_sum   'Fe12 Ni17'
_cell_volume   311.98
_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  0.52  0.1  0.52  1.0
  Fe  Fe1  1  0.75  0.37  0.75  1.0
  Fe  Fe2  1  0.25  0.17  0.75  1.0
  Fe  Fe3  1  0.75  0.17  0.25  1.0
  Fe  Fe4  1  0.25  0.75  0.17  1.0
  Fe  Fe5  1  0.75  0.25  0.17  1.0
  Fe  Fe6  1  0.75  0.75  0.37  1.0
  Fe  Fe7  1  0.52  0.52  0.1  1.0
  Fe  Fe8  1  0.17  0.75  0.25  1.0
  Fe  Fe9  1  0.17  0.25  0.75  1.0
  Fe  Fe10  1  0.1  0.52  0.52  1.0
  Fe  Fe11  1  0.37  0.75  0.75  1.0
  Ni  Ni12  1  0.23  0.59  0.23  1.0
  Ni  Ni13  1  0.04  0.32  0.04  1.0
  Ni  Ni14  1  0.23  0.95  0.77  1.0
  Ni  Ni15  1  0.77  0.95  0.23  1.0
  Ni  Ni16  1  0.23  0.77  0.95  1.0
  Ni  Ni17  1  0.77  0.23  0.95  1.0
  Ni  Ni18  1  0.04  0.04  0.32  1.0
  Ni  Ni19  1  0.23  0.23  0.59  1.0
  Ni  Ni20  1  0.95  0.77  0.23  1.0
  Ni  Ni21  1  0.95  0.23  0.77  1.0
  Ni  Ni22  1  0.59  0.23  0.23  1.0
  Ni  Ni23  1  0.32  0.04  0.04  1.0
  Ni  Ni24  1  0.54  0.46  0.54  1.0
  Ni  Ni25  1  0.73  0.73  0.73  1.0
  Ni  Ni26  1  0.54  0.54  0.46  1.0
  Ni  Ni27  1  0.46  0.54  0.54  1.0
  Ni  Ni28  1  0.0  0.0  0.0  1.0

data_Fe12Ni17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.08
_cell_length_b   12.08
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe12Ni17
_chemical_formula_sum   'Fe36 Ni51'
_cell_volume   935.95
_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  0.03  0.48  0.72  1.0
  Fe  Fe1  9  0.05  0.53  0.05  1.0
  Fe  Fe2  9  0.08  0.54  0.29  1.0
  Ni  Ni3  18  0.12  0.42  0.65  1.0
  Ni  Ni4  9  0.03  0.05  0.51  1.0
  Ni  Ni5  9  0.18  0.09  0.14  1.0
  Ni  Ni6  9  0.21  0.42  0.02  1.0
  Ni  Ni7  3  0.0  0.0  0.0  1.0
  Ni  Ni8  3  0.0  0.0  0.73  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni
Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 1 o o o 1 24 o o o 1 21 o o o 1 17 o o o 2 9 o o o 2 14 o - o 2 19 o o o 3 5 o o o 3 15 o - o 3 22 o o o 4 8 o o o 4 12 o o o 4 16 o o - 5 17 o o - 5 22 o o o 6 7 o o o 6 26 o o o 6 15 o o o 6 20 o o o 8 12 o o o 8 20 - o o 9 19 o o o 9 21 - o o 10 11 o o o 11 16 o o o 11 14 o o o 11 27 o o o 12 13 o o o 13 21 - o - 13 17 - o - 13 28 o o o 14 23 o + + 15 18 + + o 16 23 o + + 18 20 - - o 18 19 o o o 18 28 o o o 22 23 o o o 23 28 o o o 24 26 o o o 24 27 o o o 24 25 o o o 25 27 o o o 25 26 o o o 25 28 + + + 26 27 o o o 
Fe12Ni17 crystallizes in the trigonal R3m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Fe(2) atom. The Fe(1)-Fe(2) bond length is 1.84 Å. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one Fe(1), one Ni(4), one Ni(5), and two equivalent Ni(3) atoms. The Fe(2)-Ni(4) bond length is 2.24 Å. The Fe(2)-Ni(5) bond length is 2.77 Å. Both Fe(2)-Ni(3) bond lengths are 2.09 Å. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to one Fe(3), one Ni(1), and one Ni(3) atom. The Fe(3)-Fe(3) bond length is 0.90 Å. The Fe(3)-Ni(1) bond length is 1.35 Å. The Fe(3)-Ni(3) bond length is 1.66 Å. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to two equivalent Fe(3) and one Ni(2) atom. The Ni(1)-Ni(2) bond length is 1.69 Å. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(6), and two equivalent Ni(3) atoms. The Ni(2)-Ni(6) bond length is 2.17 Å. Both Ni(2)-Ni(3) bond lengths are 1.69 Å. In the third Ni site, Ni(3) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one Ni(2) atom. In the fourth Ni site, Ni(4) is bonded in a 2-coordinate geometry to one Fe(2), one Ni(5), and two equivalent Ni(4) atoms. The Ni(4)-Ni(5) bond length is 1.71 Å. Both Ni(4)-Ni(4) bond lengths are 1.00 Å. In the fifth Ni site, Ni(5) is bonded in a 7-coordinate geometry to three equivalent Fe(2), one Ni(6), and three equivalent Ni(4) atoms. The Ni(5)-Ni(6) bond length is 1.99 Å. In the sixth Ni site, Ni(6) is bonded in a distorted tetrahedral geometry to one Ni(5) and three equivalent Ni(2) atoms.