data_Fe7Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7Mo
_chemical_formula_sum   'Fe7 Mo1'
_cell_volume   90.38
_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  0.56  0.78  0.78  1.0
  Fe  Fe1  1  0.78  0.56  0.78  1.0
  Fe  Fe2  1  0.78  0.78  0.56  1.0
  Fe  Fe3  1  0.0  0.78  0.78  1.0
  Fe  Fe4  1  0.78  0.0  0.78  1.0
  Fe  Fe5  1  0.78  0.78  0.0  1.0
  Fe  Fe6  1  0.0  0.0  0.0  1.0
  Mo  Mo7  1  0.56  0.56  0.56  1.0

data_Fe7Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe7Mo
_chemical_formula_sum   'Fe21 Mo3'
_cell_volume   271.15
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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
  Fe  Fe0  9  0.07  0.93  0.15  1.0
  Fe  Fe1  9  0.15  0.07  0.29  1.0
  Fe  Fe2  3  0.0  0.0  -0.0  1.0
  Mo  Mo3  3  0.0  0.0  0.44  1.0

Fe Fe Fe Fe Fe Fe Fe Mo
MoFe7 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Fe(2) atoms. All Mo(1)-Fe(1) bond lengths are 1.91 Å. All Mo(1)-Fe(2) bond lengths are 2.33 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one Mo(1), one Fe(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. The Fe(1)-Fe(3) bond length is 2.33 Å. Both Fe(1)-Fe(1) bond lengths are 1.10 Å. Both Fe(1)-Fe(2) bond lengths are 1.91 Å. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one Mo(1), one Fe(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. The Fe(2)-Fe(3) bond length is 1.91 Å. Both Fe(2)-Fe(2) bond lengths are 1.10 Å. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Fe(2) atoms.