data_FeMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   2.69
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo3
_chemical_formula_sum   'Fe1 Mo3'
_cell_volume   59.56
_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  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.58  0.0  0.07  1.0
  Mo  Mo2  1  0.0  0.0  0.34  1.0
  Mo  Mo3  1  0.58  0.0  0.61  1.0

data_FeMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   2.69
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo3
_chemical_formula_sum   'Fe1 Mo3'
_cell_volume   59.56
_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  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.34  1.0
  Mo  Mo2  1  0.58  0.0  0.07  1.0
  Mo  Mo3  1  0.58  0.0  0.61  1.0

Fe Mo Mo Mo
Mo3Fe crystallizes in the triclinic P1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mo(2) and two equivalent Fe(1) atoms. There is one shorter (2.62 Å) and one longer (2.83 Å) Mo(1)-Mo(2) bond length. There is one shorter (1.27 Å) and one longer (1.66 Å) Mo(1)-Fe(1) bond length. In the second Mo site, Mo(2) is bonded in a 8-coordinate geometry to two equivalent Mo(1), two equivalent Mo(3), and four equivalent Mo(2) atoms. There is one shorter (2.62 Å) and one longer (2.83 Å) Mo(2)-Mo(3) bond length. All Mo(2)-Mo(2) bond lengths are 2.69 Å. In the third Mo site, Mo(3) is bonded in a 7-coordinate geometry to two equivalent Mo(2), four equivalent Mo(3), and one Fe(1) atom. All Mo(3)-Mo(3) bond lengths are 2.69 Å. The Mo(3)-Fe(1) bond length is 3.57 Å. Fe(1) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and two equivalent Mo(1) atoms.