The crystal structure described by Fe7Mo6 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(3), three equivalent Mo(1), three equivalent Fe(2), and nine equivalent Fe(1) atoms. In the second Mo site, Mo(2) is bonded in a 15-coordinate geometry to three equivalent Mo(2), six equivalent Mo(3), and six equivalent Fe(1) atoms. In the third Mo site, Mo(3) is bonded in a 14-coordinate geometry to one Mo(1), one Mo(3), six equivalent Mo(2), and six equivalent Fe(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Mo(2), two equivalent Mo(3), three equivalent Mo(1), one Fe(2), and four equivalent Fe(1) atoms to form FeFe5Mo7 cuboctahedra that share corners with two equivalent Fe(2)Fe6Mo6 cuboctahedra, corners with thirteen equivalent Fe(1)Fe5Mo7 cuboctahedra, edges with five equivalent Fe(1)Fe5Mo7 cuboctahedra, faces with three equivalent Fe(2)Fe6Mo6 cuboctahedra, and faces with ten equivalent Fe(1)Fe5Mo7 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Mo(1) and six equivalent Fe(1) atoms to form FeFe6Mo6 cuboctahedra that share corners with twelve equivalent Fe(1)Fe5Mo7 cuboctahedra, edges with six equivalent Fe(2)Fe6Mo6 cuboctahedra, and faces with eighteen equivalent Fe(1)Fe5Mo7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe7Mo6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.941
_cell_length_b   8.941
_cell_length_c   8.941
_cell_angle_alpha   30.877
_cell_angle_beta   30.877
_cell_angle_gamma   30.877
_symmetry_Int_Tables_number   1
_cell_volume   166.943
_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  0.589  0.092  0.092  1.0
  Fe  Fe1  1  0.092  0.092  0.589  1.0
  Fe  Fe2  1  0.908  0.908  0.411  1.0
  Fe  Fe3  1  0.908  0.411  0.908  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.092  0.589  0.092  1.0
  Fe  Fe6  1  0.411  0.908  0.908  1.0
  Mo  Mo7  1  0.347  0.347  0.347  1.0
  Mo  Mo8  1  0.166  0.166  0.166  1.0
  Mo  Mo9  1  0.549  0.549  0.549  1.0
  Mo  Mo10  1  0.653  0.653  0.653  1.0
  Mo  Mo11  1  0.451  0.451  0.451  1.0
  Mo  Mo12  1  0.834  0.834  0.834  1.0
[/CIF]
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The crystal structure described by Fe7Mo6 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 16-coordinate geometry to one Mo(3), three equivalent Mo(1), three equivalent Fe(2), and nine equivalent Fe(1) atoms. In the second Mo site, Mo(2) is bonded in a 15-coordinate geometry to three equivalent Mo(2), six equivalent Mo(3), and six equivalent Fe(1) atoms. In the third Mo site, Mo(3) is bonded in a 14-coordinate geometry to one Mo(1), one Mo(3), six equivalent Mo(2), and six equivalent Fe(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Mo(2), two equivalent Mo(3), three equivalent Mo(1), one Fe(2), and four equivalent Fe(1) atoms to form FeFe5Mo7 cuboctahedra that share corners with two equivalent Fe(2)Fe6Mo6 cuboctahedra, corners with thirteen equivalent Fe(1)Fe5Mo7 cuboctahedra, edges with five equivalent Fe(1)Fe5Mo7 cuboctahedra, faces with three equivalent Fe(2)Fe6Mo6 cuboctahedra, and faces with ten equivalent Fe(1)Fe5Mo7 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Mo(1) and six equivalent Fe(1) atoms to form FeFe6Mo6 cuboctahedra that share corners with twelve equivalent Fe(1)Fe5Mo7 cuboctahedra, edges with six equivalent Fe(2)Fe6Mo6 cuboctahedra, and faces with eighteen equivalent Fe(1)Fe5Mo7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe7Mo6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.941
_cell_length_b   8.941
_cell_length_c   8.941
_cell_angle_alpha   30.877
_cell_angle_beta   30.877
_cell_angle_gamma   30.877
_symmetry_Int_Tables_number   1
_cell_volume   166.943
_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  0.589  0.092  0.092  1.0
  Fe  Fe1  1  0.092  0.092  0.589  1.0
  Fe  Fe2  1  0.908  0.908  0.411  1.0
  Fe  Fe3  1  0.908  0.411  0.908  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.092  0.589  0.092  1.0
  Fe  Fe6  1  0.411  0.908  0.908  1.0
  Mo  Mo7  1  0.347  0.347  0.347  1.0
  Mo  Mo8  1  0.166  0.166  0.166  1.0
  Mo  Mo9  1  0.549  0.549  0.549  1.0
  Mo  Mo10  1  0.653  0.653  0.653  1.0
  Mo  Mo11  1  0.451  0.451  0.451  1.0
  Mo  Mo12  1  0.834  0.834  0.834  1.0
[/CIF]
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