data_La5Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08
_cell_length_b   8.08
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   144.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Nb
_chemical_formula_sum   'La5 Nb1'
_cell_volume   192.55
_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
  La  La0  1  0.5  0.67  0.51  1.0
  La  La1  1  0.5  0.64  0.0  1.0
  La  La2  1  0.5  0.0  0.51  1.0
  La  La3  1  0.5  0.36  0.0  1.0
  La  La4  1  0.5  0.33  0.51  1.0
  Nb  Nb5  1  0.0  0.0  0.0  1.0

data_La5Nb
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   5.0
_cell_length_b   5.01
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   108.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   La5Nb
_chemical_formula_sum   'La5 Nb1'
_cell_volume   192.55
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  0.33  0.5  0.82  1.0
  La  La1  2  0.36  0.0  0.86  1.0
  La  La2  1  0.0  0.5  0.5  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0

La La La La La Nb
La La La La La Nb 0 2 o + o 0 1 o o o 0 1 o o + 0 4 o o o 1 3 o o o 1 5 + + o 2 4 o o o 3 5 o o o 3 4 o o - 3 4 o o o 
La5Nb crystallizes in the triclinic P1 space group. There are five inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one La(3), one La(5), two equivalent La(2), and two equivalent Nb(1) atoms. The La(1)-La(3) bond length is 2.64 Å. The La(1)-La(5) bond length is 2.81 Å. There is one shorter (2.49 Å) and one longer (2.56 Å) La(1)-La(2) bond length. There is one shorter (3.50 Å) and one longer (3.55 Å) La(1)-Nb(1) bond length. In the second La site, La(2) is bonded in a 5-coordinate geometry to one La(4), two equivalent La(1), and two equivalent Nb(1) atoms. The La(2)-La(4) bond length is 2.27 Å. There is one shorter (2.41 Å) and one longer (3.05 Å) La(2)-Nb(1) bond length. In the third La site, La(3) is bonded in a linear geometry to one La(1) and one La(5) atom. The La(3)-La(5) bond length is 2.64 Å. In the fourth La site, La(4) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(5), and two equivalent Nb(1) atoms. There is one shorter (2.49 Å) and one longer (2.56 Å) La(4)-La(5) bond length. There is one shorter (2.39 Å) and one longer (3.04 Å) La(4)-Nb(1) bond length. In the fifth La site, La(5) is bonded in a 6-coordinate geometry to one La(1), one La(3), two equivalent La(4), and two equivalent Nb(1) atoms. There is one shorter (3.48 Å) and one longer (3.53 Å) La(5)-Nb(1) bond length. Nb(1) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), two equivalent La(4), and two equivalent La(5) atoms.