data_TaNbFe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   10.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNbFe6
_chemical_formula_sum   'Ta4 Nb4 Fe24'
_cell_volume   397.56
_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
  Ta  Ta28  1  0.68  0.6  0.2  1.0
  Ta  Ta29  1  0.68  0.4  0.2  1.0
  Ta  Ta30  1  0.68  0.0  0.6  1.0
  Ta  Ta31  1  0.68  0.0  0.79  1.0
  Nb  Nb24  1  0.68  0.6  0.0  1.0
  Nb  Nb25  1  0.68  0.4  0.0  1.0
  Nb  Nb26  1  0.0  0.0  0.6  1.0
  Nb  Nb27  1  0.0  0.0  0.79  1.0
  Fe  Fe0  1  0.68  0.6  0.6  1.0
  Fe  Fe1  1  0.52  0.7  0.9  1.0
  Fe  Fe2  1  0.84  0.3  0.9  1.0
  Fe  Fe3  1  0.68  0.4  0.6  1.0
  Fe  Fe4  1  0.84  0.7  0.9  1.0
  Fe  Fe5  1  0.52  0.3  0.9  1.0
  Fe  Fe6  1  0.68  0.0  0.0  1.0
  Fe  Fe7  1  0.84  0.3  0.3  1.0
  Fe  Fe8  1  0.84  0.7  0.3  1.0
  Fe  Fe9  1  0.68  0.6  0.79  1.0
  Fe  Fe10  1  0.52  0.7  0.09  1.0
  Fe  Fe11  1  0.84  0.3  0.09  1.0
  Fe  Fe12  1  0.68  0.4  0.79  1.0
  Fe  Fe13  1  0.84  0.7  0.09  1.0
  Fe  Fe14  1  0.52  0.3  0.09  1.0
  Fe  Fe15  1  0.68  0.0  0.2  1.0
  Fe  Fe16  1  0.84  0.3  0.49  1.0
  Fe  Fe17  1  0.84  0.7  0.49  1.0
  Fe  Fe18  1  0.0  0.0  0.0  1.0
  Fe  Fe19  1  0.52  0.3  0.3  1.0
  Fe  Fe20  1  0.52  0.7  0.3  1.0
  Fe  Fe21  1  0.0  0.0  0.2  1.0
  Fe  Fe22  1  0.52  0.3  0.49  1.0
  Fe  Fe23  1  0.52  0.7  0.49  1.0

data_TaNbFe6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   10.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNbFe6
_chemical_formula_sum   'Ta4 Nb4 Fe24'
_cell_volume   397.56
_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
  Ta  Ta0  1  0.68  0.0  0.6  1.0
  Ta  Ta1  1  0.68  0.0  0.79  1.0
  Ta  Ta2  1  0.68  0.4  0.2  1.0
  Ta  Ta3  1  0.68  0.6  0.2  1.0
  Nb  Nb4  1  0.0  0.0  0.6  1.0
  Nb  Nb5  1  0.0  0.0  0.79  1.0
  Nb  Nb6  1  0.68  0.4  0.0  1.0
  Nb  Nb7  1  0.68  0.6  0.0  1.0
  Fe  Fe8  1  0.0  0.0  0.0  1.0
  Fe  Fe9  1  0.0  0.0  0.2  1.0
  Fe  Fe10  1  0.52  0.3  0.09  1.0
  Fe  Fe11  1  0.52  0.3  0.3  1.0
  Fe  Fe12  1  0.52  0.7  0.09  1.0
  Fe  Fe13  1  0.52  0.7  0.3  1.0
  Fe  Fe14  1  0.52  0.3  0.49  1.0
  Fe  Fe15  1  0.52  0.3  0.9  1.0
  Fe  Fe16  1  0.52  0.7  0.49  1.0
  Fe  Fe17  1  0.52  0.7  0.9  1.0
  Fe  Fe18  1  0.68  0.0  0.0  1.0
  Fe  Fe19  1  0.68  0.0  0.2  1.0
  Fe  Fe20  1  0.68  0.4  0.6  1.0
  Fe  Fe21  1  0.68  0.4  0.79  1.0
  Fe  Fe22  1  0.68  0.6  0.6  1.0
  Fe  Fe23  1  0.68  0.6  0.79  1.0
  Fe  Fe24  1  0.84  0.3  0.49  1.0
  Fe  Fe25  1  0.84  0.3  0.9  1.0
  Fe  Fe26  1  0.84  0.7  0.49  1.0
  Fe  Fe27  1  0.84  0.7  0.9  1.0
  Fe  Fe28  1  0.84  0.3  0.09  1.0
  Fe  Fe29  1  0.84  0.3  0.3  1.0
  Fe  Fe30  1  0.84  0.7  0.09  1.0
  Fe  Fe31  1  0.84  0.7  0.3  1.0

Ta Ta Ta Ta 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
TaNbFe6 crystallizes in the triclinic P1 space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to one Ta(2), one Fe(11), one Fe(14), one Fe(21), and one Fe(9) atom. The Ta(1)-Ta(2) bond length is 1.30 Å. The Ta(1)-Fe(11) bond length is 1.73 Å. The Ta(1)-Fe(14) bond length is 1.46 Å. The Ta(1)-Fe(21) bond length is 1.73 Å. The Ta(1)-Fe(9) bond length is 1.46 Å. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to one Ta(1), one Fe(12), one Fe(15), one Fe(20), and one Fe(8) atom. The Ta(2)-Fe(12) bond length is 1.73 Å. The Ta(2)-Fe(15) bond length is 1.46 Å. The Ta(2)-Fe(20) bond length is 1.46 Å. The Ta(2)-Fe(8) bond length is 1.73 Å. In the third Ta site, Ta(3) is bonded in a 3-coordinate geometry to one Ta(4), one Nb(3), one Fe(17), one Fe(24), and one Fe(4) atom. The Ta(3)-Ta(4) bond length is 2.02 Å. The Ta(3)-Nb(3) bond length is 2.05 Å. The Ta(3)-Fe(17) bond length is 2.13 Å. The Ta(3)-Fe(24) bond length is 2.13 Å. The Ta(3)-Fe(4) bond length is 2.54 Å. In the fourth Ta site, Ta(4) is bonded in a 8-coordinate geometry to one Ta(3), one Nb(4), one Fe(10), one Fe(13), one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom. The Ta(4)-Nb(4) bond length is 2.05 Å. The Ta(4)-Fe(10) bond length is 2.54 Å. The Ta(4)-Fe(13) bond length is 2.54 Å. The Ta(4)-Fe(2) bond length is 2.13 Å. The Ta(4)-Fe(3) bond length is 2.13 Å. The Ta(4)-Fe(6) bond length is 2.67 Å. The Ta(4)-Fe(7) bond length is 2.15 Å. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Nb(2), one Fe(11), one Fe(14), one Fe(2), and one Fe(5) atom. The Nb(1)-Nb(2) bond length is 1.30 Å. The Nb(1)-Fe(11) bond length is 1.66 Å. The Nb(1)-Fe(14) bond length is 1.39 Å. The Nb(1)-Fe(2) bond length is 1.74 Å. The Nb(1)-Fe(5) bond length is 1.47 Å. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Nb(1), one Fe(12), one Fe(15), one Fe(3), and one Fe(6) atom. The Nb(2)-Fe(12) bond length is 1.66 Å. The Nb(2)-Fe(15) bond length is 1.39 Å. The Nb(2)-Fe(3) bond length is 1.74 Å. The Nb(2)-Fe(6) bond length is 1.47 Å. In the third Nb site, Nb(3) is bonded in a 2-coordinate geometry to one Ta(3), one Nb(4), one Fe(17), and one Fe(18) atom. The Nb(3)-Nb(4) bond length is 2.02 Å. The Nb(3)-Fe(17) bond length is 2.68 Å. The Nb(3)-Fe(18) bond length is 2.13 Å. In the fourth Nb site, Nb(4) is bonded in a 7-coordinate geometry to one Ta(4), one Nb(3), one Fe(10), one Fe(19), one Fe(3), one Fe(5), and one Fe(6) atom. The Nb(4)-Fe(10) bond length is 2.68 Å. The Nb(4)-Fe(19) bond length is 2.15 Å. The Nb(4)-Fe(3) bond length is 2.68 Å. The Nb(4)-Fe(5) bond length is 2.13 Å. The Nb(4)-Fe(6) bond length is 3.40 Å. There are twenty-four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Fe(18), one Fe(24), and one Fe(4) atom. The Fe(1)-Fe(18) bond length is 1.46 Å. The Fe(1)-Fe(24) bond length is 1.73 Å. The Fe(1)-Fe(4) bond length is 1.29 Å. In the second Fe site, Fe(2) is bonded in a 1-coordinate geometry to one Ta(4), one Nb(1), and one Fe(7) atom. The Fe(2)-Fe(7) bond length is 2.13 Å. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one Ta(4), one Nb(2), one Nb(4), and one Fe(7) atom. The Fe(3)-Fe(7) bond length is 2.13 Å. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one Ta(3), one Fe(1), one Fe(13), one Fe(17), and one Fe(23) atom. The Fe(4)-Fe(13) bond length is 2.05 Å. The Fe(4)-Fe(17) bond length is 1.73 Å. The Fe(4)-Fe(23) bond length is 1.46 Å. In the fifth Fe site, Fe(5) is bonded in a distorted single-bond geometry to one Nb(1), one Nb(4), one Fe(10), and one Fe(19) atom. The Fe(5)-Fe(10) bond length is 1.46 Å. The Fe(5)-Fe(19) bond length is 2.14 Å. In the sixth Fe site, Fe(6) is bonded in a distorted single-bond geometry to one Ta(4), one Nb(2), one Nb(4), and one Fe(13) atom. The Fe(6)-Fe(13) bond length is 1.46 Å. In the seventh Fe site, Fe(7) is bonded in a 7-coordinate geometry to one Ta(4), one Fe(11), one Fe(12), one Fe(16), one Fe(19), one Fe(2), and one Fe(3) atom. The Fe(7)-Fe(11) bond length is 2.08 Å. The Fe(7)-Fe(12) bond length is 2.08 Å. The Fe(7)-Fe(16) bond length is 2.03 Å. The Fe(7)-Fe(19) bond length is 2.05 Å. In the eighth Fe site, Fe(8) is bonded in a distorted single-bond geometry to one Ta(2), one Fe(16), and one Fe(17) atom. The Fe(8)-Fe(16) bond length is 2.13 Å. The Fe(8)-Fe(17) bond length is 2.04 Å. In the ninth Fe site, Fe(9) is bonded in a single-bond geometry to one Ta(1) and one Fe(22) atom. The Fe(9)-Fe(22) bond length is 2.13 Å. In the tenth Fe site, Fe(10) is bonded in a 2-coordinate geometry to one Ta(4), one Nb(4), one Fe(13), and one Fe(5) atom. The Fe(10)-Fe(13) bond length is 1.29 Å. In the eleventh Fe site, Fe(11) is bonded in a 2-coordinate geometry to one Ta(1), one Nb(1), one Fe(16), and one Fe(7) atom. The Fe(11)-Fe(16) bond length is 2.13 Å. In the twelfth Fe site, Fe(12) is bonded in a 2-coordinate geometry to one Ta(2), one Nb(2), one Fe(16), and one Fe(7) atom. The Fe(12)-Fe(16) bond length is 2.13 Å. In the thirteenth Fe site, Fe(13) is bonded in a 2-coordinate geometry to one Ta(4), one Fe(10), one Fe(4), and one Fe(6) atom. In the fourteenth Fe site, Fe(14) is bonded in an L-shaped geometry to one Ta(1), one Nb(1), one Fe(19), and one Fe(22) atom. The Fe(14)-Fe(19) bond length is 2.08 Å. The Fe(14)-Fe(22) bond length is 2.13 Å. In the fifteenth Fe site, Fe(15) is bonded in an L-shaped geometry to one Ta(2) and one Nb(2) atom. In the sixteenth Fe site, Fe(16) is bonded in a 6-coordinate geometry to one Fe(11), one Fe(12), one Fe(21), one Fe(22), one Fe(7), and one Fe(8) atom. The Fe(16)-Fe(21) bond length is 2.13 Å. The Fe(16)-Fe(22) bond length is 2.05 Å. In the seventeenth Fe site, Fe(17) is bonded in a 6-coordinate geometry to one Ta(3), one Nb(3), one Fe(18), one Fe(23), one Fe(4), and one Fe(8) atom. The Fe(17)-Fe(18) bond length is 2.55 Å. The Fe(17)-Fe(23) bond length is 2.04 Å. In the eighteenth Fe site, Fe(18) is bonded in a 2-coordinate geometry to one Nb(3), one Fe(1), one Fe(17), and one Fe(24) atom. The Fe(18)-Fe(24) bond length is 2.04 Å. In the nineteenth Fe site, Fe(19) is bonded in a 5-coordinate geometry to one Nb(4), one Fe(14), one Fe(22), one Fe(5), 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 Ta(2) atom. In the twenty-first Fe site, Fe(21) is bonded in a distorted single-bond geometry to one Ta(1), one Fe(16), and one Fe(24) atom. The Fe(21)-Fe(24) bond length is 2.04 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 1-coordinate geometry to one Fe(17), one Fe(24), and one Fe(4) atom. The Fe(23)-Fe(24) bond length is 2.55 Å. In the twenty-fourth Fe site, Fe(24) is bonded in a 5-coordinate geometry to one Ta(3), one Fe(1), one Fe(18), one Fe(21), and one Fe(23) atom.