data_La3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76
_cell_length_b   7.76
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   127.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Nb
_chemical_formula_sum   'La6 Nb2'
_cell_volume   242.73
_cell_formula_units_Z   2
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  0.45  0.04  0.26  1.0
  La  La1  1  0.96  0.49  0.26  1.0
  La  La2  1  0.94  0.49  0.26  1.0
  La  La3  1  0.45  0.96  0.79  1.0
  La  La4  1  0.94  0.51  0.79  1.0
  La  La5  1  0.96  0.51  0.79  1.0
  Nb  Nb6  1  0.45  0.5  0.26  1.0
  Nb  Nb7  1  0.45  0.5  0.79  1.0

data_La3Nb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.06
_cell_length_b   6.91
_cell_length_c   7.76
_cell_angle_alpha   116.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   La3Nb
_chemical_formula_sum   'La6 Nb2'
_cell_volume   242.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.24  0.51  0.02  1.0
  La  La1  2  0.24  0.51  1.0  1.0
  La  La2  2  0.24  0.96  0.96  1.0
  Nb  Nb3  2  0.24  0.5  0.5  1.0

La La La La La La Nb Nb
La3Nb crystallizes in the triclinic P-1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 3-coordinate geometry to two equivalent La(1) and two equivalent Nb(1) atoms. There is one shorter (2.47 Å) and one longer (2.75 Å) La(1)-La(1) bond length. There is one shorter (3.58 Å) and one longer (4.18 Å) La(1)-Nb(1) bond length. In the second La site, La(2) is bonded in a single-bond geometry to one La(3) and one Nb(1) atom. The La(2)-La(3) bond length is 0.18 Å. The La(2)-Nb(1) bond length is 3.73 Å. In the third La site, La(3) is bonded in a single-bond geometry to one La(2) and one Nb(1) atom. The La(3)-Nb(1) bond length is 3.85 Å. Nb(1) is bonded in a 6-coordinate geometry to one La(2), one La(3), two equivalent La(1), and two equivalent Nb(1) atoms. There is one shorter (2.38 Å) and one longer (2.68 Å) Nb(1)-Nb(1) bond length.