data_La2Nb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Nb3
_chemical_formula_sum   'La2 Nb3'
_cell_volume   122.76
_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  0.43  0.4  0.04  1.0
  La  La1  1  0.0  0.81  0.94  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.43  0.4  0.61  1.0
  Nb  Nb4  1  0.0  0.81  0.37  1.0

data_La2Nb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Nb3
_chemical_formula_sum   'La2 Nb3'
_cell_volume   122.76
_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  -0.0  0.81  0.94  1.0
  La  La1  1  0.43  0.4  0.04  1.0
  Nb  Nb2  1  -0.0  0.81  0.37  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Nb  Nb4  1  0.43  0.4  0.61  1.0

La La Nb Nb Nb
La2Nb3 crystallizes in the triclinic P1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(2), and three equivalent Nb(3) atoms. The La(1)-Nb(1) bond length is 2.06 Å. The La(1)-Nb(2) bond length is 2.58 Å. There are a spread of La(1)-Nb(3) bond distances ranging from 3.15-4.04 Å. In the second La site, La(2) is bonded in a single-bond geometry to one Nb(1) and two equivalent Nb(3) atoms. The La(2)-Nb(1) bond length is 0.99 Å. There is one shorter (2.58 Å) and one longer (3.41 Å) La(2)-Nb(3) bond length. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one La(1), one La(2), and one Nb(3) atom. The Nb(1)-Nb(3) bond length is 2.41 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one La(1) and three equivalent Nb(3) atoms. There are a spread of Nb(2)-Nb(3) bond distances ranging from 2.85-3.82 Å. In the third Nb site, Nb(3) is bonded in a 9-coordinate geometry to two equivalent La(2), three equivalent La(1), one Nb(1), and three equivalent Nb(2) atoms.