data_Nb2FeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   143.73
_cell_angle_beta   126.85
_cell_angle_gamma   66.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeMo
_chemical_formula_sum   'Nb2 Fe1 Mo1'
_cell_volume   62.34
_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  Nb2  1  0.59  0.0  0.1  1.0
  Nb  Nb3  1  0.0  0.29  0.18  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.29  1.0

data_Nb2FeMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.57
_cell_length_c   5.11
_cell_angle_alpha   116.58
_cell_angle_beta   108.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeMo
_chemical_formula_sum   'Nb2 Fe1 Mo1'
_cell_volume   62.34
_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  0.0  0.1  0.51  1.0
  Nb  Nb1  1  0.71  0.9  0.9  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.29  0.29  1.0

Nb Nb Fe Mo
Nb Nb Fe Mo 0 3 + o o 1 2 o o o 2 3 o o o 
Nb2MoFe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Nb2MoFe cluster. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one Mo(1) atom. The Nb(1)-Mo(1) bond length is 1.70 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Fe(1) atom. The Nb(2)-Fe(1) bond length is 0.90 Å. Mo(1) is bonded in a water-like geometry to one Nb(1) and one Fe(1) atom. The Mo(1)-Fe(1) bond length is 1.46 Å. Fe(1) is bonded in a distorted water-like geometry to one Nb(2) and one Mo(1) atom.