data_ZnFe13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02
_cell_length_b   8.02
_cell_length_c   8.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe13
_chemical_formula_sum   'Zn2 Fe26'
_cell_volume   364.37
_cell_formula_units_Z   2
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
  Zn  Zn26  1  0.5  0.5  0.5  1.0
  Zn  Zn27  1  0.83  0.83  0.83  1.0
  Fe  Fe0  1  0.32  0.72  0.67  1.0
  Fe  Fe1  1  0.02  0.72  0.67  1.0
  Fe  Fe2  1  0.32  0.61  0.67  1.0
  Fe  Fe3  1  0.02  0.61  0.67  1.0
  Fe  Fe4  1  0.67  0.02  0.61  1.0
  Fe  Fe5  1  0.67  0.32  0.61  1.0
  Fe  Fe6  1  0.67  0.02  0.72  1.0
  Fe  Fe7  1  0.67  0.32  0.72  1.0
  Fe  Fe8  1  0.61  0.67  0.32  1.0
  Fe  Fe9  1  0.61  0.67  0.02  1.0
  Fe  Fe10  1  0.72  0.67  0.32  1.0
  Fe  Fe11  1  0.72  0.67  0.02  1.0
  Fe  Fe12  1  0.67  0.28  0.32  1.0
  Fe  Fe13  1  0.67  0.28  0.02  1.0
  Fe  Fe14  1  0.67  0.05  0.32  1.0
  Fe  Fe15  1  0.67  0.05  0.02  1.0
  Fe  Fe16  1  0.28  0.32  0.67  1.0
  Fe  Fe17  1  0.28  0.02  0.67  1.0
  Fe  Fe18  1  0.05  0.32  0.67  1.0
  Fe  Fe19  1  0.05  0.02  0.67  1.0
  Fe  Fe20  1  0.32  0.67  0.28  1.0
  Fe  Fe21  1  0.02  0.67  0.28  1.0
  Fe  Fe22  1  0.32  0.67  0.05  1.0
  Fe  Fe23  1  0.02  0.67  0.05  1.0
  Fe  Fe24  1  0.67  0.67  0.67  1.0
  Fe  Fe25  1  0.0  0.0  0.0  1.0

data_ZnFe13
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.02
_cell_length_b   8.02
_cell_length_c   19.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ZnFe13
_chemical_formula_sum   'Zn6 Fe78'
_cell_volume   1093.12
_cell_formula_units_Z   6
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+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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
  Zn  Zn0  3  0.0  0.0  0.17  1.0
  Zn  Zn1  3  0.0  0.0  0.5  1.0
  Fe  Fe2  9  0.01  0.37  0.32  1.0
  Fe  Fe3  9  0.04  0.69  0.68  1.0
  Fe  Fe4  9  0.08  0.87  0.2  1.0
  Fe  Fe5  9  0.08  0.51  0.9  1.0
  Fe  Fe6  9  0.09  0.53  0.24  1.0
  Fe  Fe7  9  0.18  0.76  0.1  1.0
  Fe  Fe8  9  0.19  0.77  0.75  1.0
  Fe  Fe9  9  0.2  0.45  0.13  1.0
  Fe  Fe10  3  0.0  0.0  -0.0  1.0
  Fe  Fe11  3  0.0  0.0  0.33  1.0

Zn Zn Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe
Zn Zn Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe 0 4 o o o 0 7 o o o 0 10 o o o 0 14 o o o 0 18 o o o 0 22 o o o 0 26 o o o 1 13 o o + 1 8 o + o 1 3 + o o 1 17 o + + 1 21 + + o 1 25 + o + 1 26 o o o 2 4 o o o 2 19 o + o 2 21 o + o 2 26 o o o 3 5 o o o 3 26 - o o 4 26 o o o 5 18 o o o 5 20 o o o 5 26 - o o 6 8 o o o 6 14 o o o 6 16 o o o 6 26 o - o 7 9 o o o 7 26 o o o 8 26 o - o 9 15 o o + 9 17 o o + 9 26 o o o 10 12 o o o 10 26 o o o 11 13 o o o 11 22 o o o 11 24 o o o 11 26 o o - 12 23 + o o 12 25 + o o 12 26 o o o 13 26 o o - 14 16 o o o 15 17 o o o 15 16 o o o 15 26 o o - 15 27 + o o 16 26 o - o 16 27 + o o 17 27 + o o 18 20 o o o 19 21 o o o 19 20 o o o 19 26 o - o 19 27 o o + 20 26 - o o 20 27 o o + 21 27 o o + 22 24 o o o 23 25 o o o 23 24 o o o 23 26 - o o 23 27 o + o 24 26 o o - 24 27 o + o 25 27 o + o 
Fe13Zn crystallizes in the trigonal R3 space group. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(2,3); one Fe(6); one Fe(7); and one Fe(9) atom. The Fe(1)-Fe(2,3) bond length is 0.87 Å. The Fe(1)-Fe(6) bond length is 2.21 Å. The Fe(1)-Fe(7) bond length is 2.90 Å. The Fe(1)-Fe(9) bond length is 2.59 Å. In the second Fe site, Fe(2,3) is bonded in a bent 120 degrees geometry to one Fe(4) and one Zn(2) atom. The Fe(2,3)-Fe(4) bond length is 0.87 Å. The Fe(2,3)-Zn(2) bond length is 1.62 Å. In the third Fe site, Fe(4) is bonded in a single-bond geometry to one Fe(2,3); one Fe(6); one Fe(7); and one Fe(9) atom. The Fe(4)-Fe(6) bond length is 2.90 Å. The Fe(4)-Fe(7) bond length is 2.21 Å. The Fe(4)-Fe(9) bond length is 2.59 Å. In the fourth Fe site, Fe(5) is bonded in a 2-coordinate geometry to one Fe(6), one Fe(7), and one Zn(1) atom. The Fe(5)-Fe(6) bond length is 2.45 Å. The Fe(5)-Fe(7) bond length is 1.84 Å. The Fe(5)-Zn(1) bond length is 2.30 Å. In the fifth Fe site, Fe(6) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(10), one Fe(4), one Fe(5), one Fe(8), one Fe(9), and three equivalent Fe(7) atoms. The Fe(6)-Fe(10) bond length is 2.48 Å. The Fe(6)-Fe(8) bond length is 1.84 Å. The Fe(6)-Fe(9) bond length is 2.95 Å. There is one shorter (2.21 Å) and two longer (2.98 Å) Fe(6)-Fe(7) bond lengths. In the sixth Fe site, Fe(7) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(10), one Fe(4), one Fe(5), one Fe(8), one Fe(9), and three equivalent Fe(6) atoms. The Fe(7)-Fe(10) bond length is 2.65 Å. The Fe(7)-Fe(8) bond length is 2.45 Å. The Fe(7)-Fe(9) bond length is 2.95 Å. In the seventh Fe site, Fe(8) is bonded in a 2-coordinate geometry to one Fe(10), one Fe(6), one Fe(7), and one Zn(2) atom. The Fe(8)-Fe(10) bond length is 2.41 Å. The Fe(8)-Zn(2) bond length is 2.30 Å. In the eighth Fe site, Fe(9) is bonded in a distorted cuboctahedral geometry to three equivalent Fe(1), three equivalent Fe(4), three equivalent Fe(6), and three equivalent Fe(7) atoms. In the ninth Fe site, Fe(10) is bonded in a 9-coordinate geometry to three equivalent Fe(6), three equivalent Fe(7), and three equivalent Fe(8) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe(2,3) and three equivalent Fe(5) atoms. All Zn(1)-Fe(2,3) bond lengths are 1.62 Å. In the second Zn site, Zn(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe(2,3) and three equivalent Fe(8) atoms.