data_NbFe6Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   10.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe6Au
_chemical_formula_sum   'Nb4 Fe24 Au4'
_cell_volume   390.54
_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
  Nb  Nb28  1  0.63  0.66  0.0  1.0
  Nb  Nb29  1  0.63  0.34  0.0  1.0
  Nb  Nb30  1  0.0  0.0  0.53  1.0
  Nb  Nb31  1  0.0  0.0  0.87  1.0
  Fe  Fe4  1  0.63  0.59  0.62  1.0
  Fe  Fe5  1  0.46  0.7  0.88  1.0
  Fe  Fe6  1  0.8  0.3  0.88  1.0
  Fe  Fe7  1  0.63  0.41  0.62  1.0
  Fe  Fe8  1  0.8  0.7  0.88  1.0
  Fe  Fe9  1  0.46  0.3  0.88  1.0
  Fe  Fe10  1  0.63  0.0  0.0  1.0
  Fe  Fe11  1  0.84  0.31  0.31  1.0
  Fe  Fe12  1  0.84  0.69  0.31  1.0
  Fe  Fe13  1  0.63  0.59  0.77  1.0
  Fe  Fe14  1  0.42  0.69  0.08  1.0
  Fe  Fe15  1  0.84  0.31  0.08  1.0
  Fe  Fe16  1  0.63  0.41  0.77  1.0
  Fe  Fe17  1  0.84  0.69  0.08  1.0
  Fe  Fe18  1  0.42  0.31  0.08  1.0
  Fe  Fe19  1  0.63  0.0  0.2  1.0
  Fe  Fe20  1  0.8  0.3  0.51  1.0
  Fe  Fe21  1  0.8  0.7  0.51  1.0
  Fe  Fe22  1  0.0  0.0  0.0  1.0
  Fe  Fe23  1  0.42  0.31  0.31  1.0
  Fe  Fe24  1  0.42  0.69  0.31  1.0
  Fe  Fe25  1  0.0  0.0  0.2  1.0
  Fe  Fe26  1  0.46  0.3  0.51  1.0
  Fe  Fe27  1  0.46  0.7  0.51  1.0
  Au  Au0  1  0.63  0.61  0.2  1.0
  Au  Au1  1  0.63  0.39  0.2  1.0
  Au  Au2  1  0.63  0.0  0.64  1.0
  Au  Au3  1  0.63  0.0  0.75  1.0

data_NbFe6Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   10.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe6Au
_chemical_formula_sum   'Nb4 Fe24 Au4'
_cell_volume   390.54
_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
  Nb  Nb0  1  0.0  0.0  0.53  1.0
  Nb  Nb1  1  0.0  0.0  0.87  1.0
  Nb  Nb2  1  0.63  0.34  -0.0  1.0
  Nb  Nb3  1  0.63  0.66  -0.0  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.0  0.0  0.2  1.0
  Fe  Fe6  1  0.42  0.31  0.08  1.0
  Fe  Fe7  1  0.42  0.31  0.31  1.0
  Fe  Fe8  1  0.42  0.69  0.08  1.0
  Fe  Fe9  1  0.42  0.69  0.31  1.0
  Fe  Fe10  1  0.46  0.3  0.51  1.0
  Fe  Fe11  1  0.46  0.3  0.88  1.0
  Fe  Fe12  1  0.46  0.7  0.51  1.0
  Fe  Fe13  1  0.46  0.7  0.88  1.0
  Fe  Fe14  1  0.63  0.0  0.0  1.0
  Fe  Fe15  1  0.63  0.0  0.2  1.0
  Fe  Fe16  1  0.63  0.41  0.62  1.0
  Fe  Fe17  1  0.63  0.41  0.77  1.0
  Fe  Fe18  1  0.63  0.59  0.62  1.0
  Fe  Fe19  1  0.63  0.59  0.77  1.0
  Fe  Fe20  1  0.8  0.3  0.51  1.0
  Fe  Fe21  1  0.8  0.3  0.88  1.0
  Fe  Fe22  1  0.8  0.7  0.51  1.0
  Fe  Fe23  1  0.8  0.7  0.88  1.0
  Fe  Fe24  1  0.84  0.31  0.08  1.0
  Fe  Fe25  1  0.84  0.31  0.31  1.0
  Fe  Fe26  1  0.84  0.69  0.08  1.0
  Fe  Fe27  1  0.84  0.69  0.31  1.0
  Au  Au28  1  0.63  0.0  0.64  1.0
  Au  Au29  1  0.63  0.0  0.75  1.0
  Au  Au30  1  0.63  0.39  0.2  1.0
  Au  Au31  1  0.63  0.61  0.2  1.0

Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Au Au Au Au
Nb Nb Nb Nb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Au Au Au Au 0 5 o o - 0 14 o o o 0 8 o o - 0 17 o o o 0 10 o + o 1 9 o o - 1 18 o o o 1 6 o o - 1 15 o o o 1 10 o o o 2 21 - - o 3 22 o o + 3 8 - - o 4 7 o o o 4 21 o o o 4 27 o o o 5 14 o o + 5 13 o o o 5 31 o + o 5 10 o + + 5 8 o o o 6 31 o o o 6 10 o o + 6 16 o o o 6 9 o o o 6 15 o o + 7 20 o o o 7 26 o o o 8 13 o o o 9 16 o o o 10 14 o - o 10 22 + o o 10 19 o o o 10 15 o o o 11 19 o o o 11 20 o o o 11 29 o o o 11 12 o o o 11 15 o o o 12 28 o o o 12 21 o o o 12 25 + + o 13 16 o o o 14 28 o o o 14 19 o + o 14 24 o o o 15 29 o o o 15 19 o o o 17 28 o o o 17 25 + + o 18 29 o o o 19 24 o - o 19 29 o o o 19 28 o - o 19 25 + o o 20 30 o o o 20 26 o o o 21 27 o o o 22 25 o o o 23 26 o o o 23 29 o o o 23 24 o o o 24 28 o o o 24 27 o o o 27 30 o + o 28 29 o o o 30 31 o o o 
NbFe6Au crystallizes in the triclinic P1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to one Fe(11), one Fe(14), one Fe(2), one Fe(5), and one Fe(7) atom. The Nb(1)-Fe(11) bond length is 1.63 Å. The Nb(1)-Fe(14) bond length is 1.52 Å. The Nb(1)-Fe(2) bond length is 1.74 Å. The Nb(1)-Fe(5) bond length is 1.62 Å. The Nb(1)-Fe(7) bond length is 2.15 Å. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to one Fe(12), one Fe(15), one Fe(3), one Fe(6), and one Fe(7) atom. The Nb(2)-Fe(12) bond length is 1.63 Å. The Nb(2)-Fe(15) bond length is 1.52 Å. The Nb(2)-Fe(3) bond length is 1.74 Å. The Nb(2)-Fe(6) bond length is 1.62 Å. The Nb(2)-Fe(7) bond length is 2.15 Å. In the third Nb site, Nb(3) is bonded in a 4-coordinate geometry to one Fe(17), one Fe(18), one Fe(23), and one Au(3) atom. The Nb(3)-Fe(17) bond length is 2.59 Å. The Nb(3)-Fe(18) bond length is 1.87 Å. The Nb(3)-Fe(23) bond length is 2.85 Å. The Nb(3)-Au(3) bond length is 2.63 Å. In the fourth Nb site, Nb(4) is bonded in a 1-coordinate geometry to one Fe(19), one Fe(5), and one Au(4) atom. The Nb(4)-Fe(19) bond length is 1.39 Å. The Nb(4)-Fe(5) bond length is 1.87 Å. The Nb(4)-Au(4) bond length is 2.63 Å. There are twenty-four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(18), one Fe(24), one Fe(4), and one Au(3) atom. The Fe(1)-Fe(10) bond length is 1.50 Å. The Fe(1)-Fe(18) bond length is 1.59 Å. The Fe(1)-Fe(24) bond length is 1.89 Å. The Fe(1)-Fe(4) bond length is 1.20 Å. The Fe(1)-Au(3) bond length is 2.57 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Nb(1), one Fe(10), one Fe(7), and one Au(4) atom. The Fe(2)-Fe(10) bond length is 1.89 Å. The Fe(2)-Fe(7) bond length is 2.20 Å. The Fe(2)-Au(4) bond length is 2.25 Å. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one Nb(2), one Fe(13), one Fe(7), and one Au(4) atom. The Fe(3)-Fe(13) bond length is 1.89 Å. The Fe(3)-Fe(7) bond length is 2.20 Å. The Fe(3)-Au(4) bond length is 2.25 Å. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(13), one Fe(17), one Fe(23), and one Au(3) atom. The Fe(4)-Fe(13) bond length is 1.50 Å. The Fe(4)-Fe(17) bond length is 1.89 Å. The Fe(4)-Fe(23) bond length is 1.59 Å. The Fe(4)-Au(3) bond length is 2.57 Å. In the fifth Fe site, Fe(5) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(4), one Fe(10), and one Au(4) atom. The Fe(5)-Fe(10) bond length is 1.59 Å. The Fe(5)-Au(4) bond length is 2.80 Å. In the sixth Fe site, Fe(6) is bonded in a distorted single-bond geometry to one Nb(2), one Fe(13), and one Au(4) atom. The Fe(6)-Fe(13) bond length is 1.59 Å. The Fe(6)-Au(4) bond length is 2.80 Å. In the seventh Fe site, Fe(7) is bonded in a 9-coordinate geometry to one Nb(1), one Nb(2), one Fe(11), one Fe(12), one Fe(16), one Fe(19), one Fe(2), one Fe(3), and one Au(4) atom. The Fe(7)-Fe(11) bond length is 2.11 Å. The Fe(7)-Fe(12) bond length is 2.11 Å. The Fe(7)-Fe(16) bond length is 2.03 Å. The Fe(7)-Fe(19) bond length is 2.35 Å. The Fe(7)-Au(4) bond length is 2.57 Å. In the eighth Fe site, Fe(8) is bonded in a distorted single-bond geometry to one Fe(16) and one Au(2) atom. The Fe(8)-Fe(16) bond length is 2.29 Å. The Fe(8)-Au(2) bond length is 1.98 Å. In the ninth Fe site, Fe(9) is bonded in a single-bond geometry to one Fe(22) and one Au(1) atom. The Fe(9)-Fe(22) bond length is 2.22 Å. The Fe(9)-Au(1) bond length is 1.74 Å. In the tenth Fe site, Fe(10) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(13), one Fe(2), one Fe(5), and one Au(4) atom. The Fe(10)-Fe(13) bond length is 1.20 Å. The Fe(10)-Au(4) bond length is 2.57 Å. In the eleventh Fe site, Fe(11) is bonded in a 2-coordinate geometry to one Nb(1), one Fe(16), one Fe(7), and one Au(1) atom. The Fe(11)-Fe(16) bond length is 2.29 Å. The Fe(11)-Au(1) bond length is 1.98 Å. In the twelfth Fe site, Fe(12) is bonded in a 2-coordinate geometry to one Nb(2), one Fe(16), one Fe(7), and one Au(2) atom. The Fe(12)-Fe(16) bond length is 2.29 Å. The Fe(12)-Au(2) bond length is 1.98 Å. In the thirteenth Fe site, Fe(13) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(3), one Fe(4), one Fe(6), and one Au(4) atom. The Fe(13)-Au(4) bond length is 2.57 Å. In the fourteenth Fe site, Fe(14) is bonded in a distorted L-shaped geometry to one Nb(1), one Fe(22), and one Au(1) atom. The Fe(14)-Fe(22) bond length is 2.22 Å. The Fe(14)-Au(1) bond length is 1.74 Å. In the fifteenth Fe site, Fe(15) is bonded in a distorted L-shaped geometry to one Nb(2) and one Au(2) atom. The Fe(15)-Au(2) bond length is 1.74 Å. In the sixteenth Fe site, Fe(16) is bonded in a 8-coordinate geometry to one Fe(11), one Fe(12), one Fe(21), one Fe(22), one Fe(7), one Fe(8), one Au(1), and one Au(2) atom. The Fe(16)-Fe(21) bond length is 2.29 Å. The Fe(16)-Fe(22) bond length is 2.35 Å. The Fe(16)-Au(1) bond length is 2.45 Å. The Fe(16)-Au(2) bond length is 2.45 Å. In the seventeenth Fe site, Fe(17) is bonded in a 1-coordinate geometry to one Nb(3), one Fe(4), and one Au(3) atom. The Fe(17)-Au(3) bond length is 2.25 Å. In the eighteenth Fe site, Fe(18) is bonded in a 2-coordinate geometry to one Nb(3), one Fe(1), and one Au(3) atom. The Fe(18)-Au(3) bond length is 2.80 Å. In the nineteenth Fe site, Fe(19) is bonded in a single-bond geometry to one Nb(4), one Fe(22), and one Fe(7) atom. The Fe(19)-Fe(22) bond length is 2.03 Å. In the twentieth Fe site, Fe(20) is bonded in a single-bond geometry to one Fe(23) and one Au(2) atom. The Fe(20)-Fe(23) bond length is 2.09 Å. The Fe(20)-Au(2) bond length is 1.74 Å. In the twenty-first Fe site, Fe(21) is bonded in a distorted single-bond geometry to one Fe(16) and one Au(1) atom. The Fe(21)-Au(1) bond length is 1.98 Å. In the twenty-second Fe site, Fe(22) is bonded in a 4-coordinate geometry to one Fe(14), one Fe(16), one Fe(19), and one Fe(9) atom. In the twenty-third Fe site, Fe(23) is bonded in a 3-coordinate geometry to one Nb(3), one Fe(20), one Fe(4), and one Au(3) atom. The Fe(23)-Au(3) bond length is 2.80 Å. In the twenty-fourth Fe site, Fe(24) is bonded in a 1-coordinate geometry to one Fe(1) and one Au(3) atom. The Fe(24)-Au(3) bond length is 2.25 Å. There are four inequivalent Au sites. In the first Au site, Au(1) is bonded in a 5-coordinate geometry to one Fe(11), one Fe(14), one Fe(16), one Fe(21), one Fe(9), and one Au(2) atom. The Au(1)-Au(2) bond length is 1.42 Å. In the second Au site, Au(2) is bonded in a 5-coordinate geometry to one Fe(12), one Fe(15), one Fe(16), one Fe(20), one Fe(8), and one Au(1) atom. In the third Au site, Au(3) is bonded in a 8-coordinate geometry to one Nb(3), one Fe(1), one Fe(17), one Fe(18), one Fe(23), one Fe(24), one Fe(4), and one Au(4) atom. The Au(3)-Au(4) bond length is 1.18 Å. In the fourth Au site, Au(4) is bonded in a 9-coordinate geometry to one Nb(4), one Fe(10), one Fe(13), one Fe(2), one Fe(3), one Fe(5), one Fe(6), one Fe(7), and one Au(3) atom.