data_LaNbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   132.54
_cell_angle_beta   132.54
_cell_angle_gamma   69.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNbFe2
_chemical_formula_sum   'La1 Nb1 Fe2'
_cell_volume   64.2
_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
  La  La2  1  0.99  0.0  0.03  1.0
  Nb  Nb3  1  0.0  0.0  0.06  1.0
  Fe  Fe0  1  0.0  0.99  0.03  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_LaNbFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   4.94
_cell_angle_alpha   113.73
_cell_angle_beta   113.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNbFe2
_chemical_formula_sum   'La1 Nb1 Fe2'
_cell_volume   64.2
_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
  La  La0  1  0.03  0.04  0.04  1.0
  Nb  Nb1  1  0.06  0.06  0.06  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.04  0.03  0.04  1.0

La Nb Fe Fe
La Nb Fe Fe 0 2 + - o 0 1 + o o 0 3 + o o 1 2 o - o 2 3 o + o 
LaNbFe2 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LaNbFe2 cluster. La(1) is bonded in a single-bond geometry to one Nb(1), one Fe(1), and one Fe(2) atom. The La(1)-Nb(1) bond length is 0.12 Å. The La(1)-Fe(1) bond length is 0.07 Å. The La(1)-Fe(2) bond length is 0.20 Å. Nb(1) is bonded in a 2-coordinate geometry to one La(1) and one Fe(1) atom. The Nb(1)-Fe(1) bond length is 0.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one La(1) and one Nb(1) atom. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one La(1) atom.