data_Nb3Fe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Fe4
_chemical_formula_sum   'Nb3 Fe4'
_cell_volume   102.55
_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  Nb4  1  0.6  0.0  0.19  1.0
  Nb  Nb5  1  0.7  0.25  0.19  1.0
  Nb  Nb6  1  0.3  0.25  0.19  1.0
  Fe  Fe0  1  0.0  0.0  0.33  1.0
  Fe  Fe1  1  0.0  0.0  0.05  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.6  0.5  0.0  1.0

data_Nb3Fe4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Fe4
_chemical_formula_sum   'Nb3 Fe4'
_cell_volume   102.55
_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  0.19  0.3  0.25  1.0
  Nb  Nb1  1  0.19  0.6  0.0  1.0
  Nb  Nb2  1  0.19  0.7  0.25  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Fe  Fe4  1  0.0  0.6  0.5  1.0
  Fe  Fe5  1  0.05  0.0  0.0  1.0
  Fe  Fe6  1  0.33  0.0  0.0  1.0

Nb Nb Nb Fe Fe Fe Fe
Nb3Fe4 is Hg_xSn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Nb3Fe4 cluster. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 1-coordinate geometry to one Nb(2) atom. The Nb(1)-Nb(2) bond length is 1.14 Å. In the second Nb site, Nb(2) is bonded in a 2-coordinate geometry to one Nb(1) and one Fe(4) atom. The Nb(2)-Fe(4) bond length is 1.83 Å. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one Fe(4) atom. The Nb(3)-Fe(1) bond length is 1.58 Å. The Nb(3)-Fe(2) bond length is 1.58 Å. The Nb(3)-Fe(4) bond length is 1.67 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Nb(3) and one Fe(2) atom. The Fe(1)-Fe(2) bond length is 1.25 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Nb(3), one Fe(1), and one Fe(3) atom. The Fe(2)-Fe(3) bond length is 0.21 Å. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(2) atom. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one Nb(2) and one Nb(3) atom.