The material structure described by Fe7Nb6 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 15-coordinate geometry to three equivalent Nb(1), six equivalent Nb(3), and six equivalent Fe(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(3), three equivalent Nb(2), three equivalent Fe(1), and nine equivalent Fe(2) atoms. In the third Nb site, Nb(3) is bonded in a 14-coordinate geometry to one Nb(2), one Nb(3), six equivalent Nb(1), and six equivalent Fe(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Nb(2) and six equivalent Fe(2) atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent Fe(2)Nb7Fe5 cuboctahedra, edges with six equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(2)Nb7Fe5 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Nb(1), two equivalent Nb(3), three equivalent Nb(2), one Fe(1), and four equivalent Fe(2) atoms to form FeNb7Fe5 cuboctahedra that share corners with two equivalent Fe(1)Nb6Fe6 cuboctahedra, corners with thirteen equivalent Fe(2)Nb7Fe5 cuboctahedra, edges with five equivalent Fe(2)Nb7Fe5 cuboctahedra, faces with three equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with ten equivalent Fe(2)Nb7Fe5 cuboctahedra. is represented by the CIF card [CIF]
data_Nb6Fe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.884
_cell_length_b   4.884
_cell_length_c   9.203
_cell_angle_alpha   74.611
_cell_angle_beta   74.611
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   180.998
_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
  Nb  Nb0  1  0.833  0.833  0.501  1.0
  Nb  Nb1  1  0.167  0.167  0.499  1.0
  Nb  Nb2  1  0.654  0.654  0.039  1.0
  Nb  Nb3  1  0.346  0.346  0.961  1.0
  Nb  Nb4  1  0.550  0.550  0.349  1.0
  Nb  Nb5  1  0.450  0.450  0.651  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.910  0.405  0.776  1.0
  Fe  Fe8  1  0.405  0.910  0.776  1.0
  Fe  Fe9  1  0.910  0.910  0.776  1.0
  Fe  Fe10  1  0.090  0.595  0.224  1.0
  Fe  Fe11  1  0.595  0.090  0.224  1.0
  Fe  Fe12  1  0.090  0.090  0.224  1.0
[/CIF]
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The material structure described by Fe7Nb6 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 15-coordinate geometry to three equivalent Nb(1), six equivalent Nb(3), and six equivalent Fe(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(3), three equivalent Nb(2), three equivalent Fe(1), and nine equivalent Fe(2) atoms. In the third Nb site, Nb(3) is bonded in a 14-coordinate geometry to one Nb(2), one Nb(3), six equivalent Nb(1), and six equivalent Fe(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Nb(2) and six equivalent Fe(2) atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent Fe(2)Nb7Fe5 cuboctahedra, edges with six equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(2)Nb7Fe5 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Nb(1), two equivalent Nb(3), three equivalent Nb(2), one Fe(1), and four equivalent Fe(2) atoms to form FeNb7Fe5 cuboctahedra that share corners with two equivalent Fe(1)Nb6Fe6 cuboctahedra, corners with thirteen equivalent Fe(2)Nb7Fe5 cuboctahedra, edges with five equivalent Fe(2)Nb7Fe5 cuboctahedra, faces with three equivalent Fe(1)Nb6Fe6 cuboctahedra, and faces with ten equivalent Fe(2)Nb7Fe5 cuboctahedra. is represented by the CIF card [CIF]
data_Nb6Fe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.884
_cell_length_b   4.884
_cell_length_c   9.203
_cell_angle_alpha   74.611
_cell_angle_beta   74.611
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   180.998
_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
  Nb  Nb0  1  0.833  0.833  0.501  1.0
  Nb  Nb1  1  0.167  0.167  0.499  1.0
  Nb  Nb2  1  0.654  0.654  0.039  1.0
  Nb  Nb3  1  0.346  0.346  0.961  1.0
  Nb  Nb4  1  0.550  0.550  0.349  1.0
  Nb  Nb5  1  0.450  0.450  0.651  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.910  0.405  0.776  1.0
  Fe  Fe8  1  0.405  0.910  0.776  1.0
  Fe  Fe9  1  0.910  0.910  0.776  1.0
  Fe  Fe10  1  0.090  0.595  0.224  1.0
  Fe  Fe11  1  0.595  0.090  0.224  1.0
  Fe  Fe12  1  0.090  0.090  0.224  1.0
[/CIF]
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