data_LaYNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.84
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYNb2
_chemical_formula_sum   'La1 Y1 Nb2'
_cell_volume   95.57
_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  0.56  0.42  0.9  1.0
  Y  Y3  1  0.0  0.0  0.03  1.0
  Nb  Nb1  1  0.0  0.0  0.19  1.0
  Nb  Nb2  1  0.56  0.42  0.38  1.0

data_LaYNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.84
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYNb2
_chemical_formula_sum   'La1 Y1 Nb2'
_cell_volume   95.57
_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  0.56  0.42  0.9  1.0
  Y  Y1  1  0.0  0.0  0.03  1.0
  Nb  Nb2  1  0.0  0.0  0.19  1.0
  Nb  Nb3  1  0.56  0.42  0.38  1.0

La Y Nb Nb
LaYNb2 crystallizes in the triclinic P1 space group. La(1) is bonded in a 8-coordinate geometry to two equivalent La(1), four equivalent Y(1), and two equivalent Nb(2) atoms. Both La(1)-La(1) bond lengths are 3.12 Å. There are a spread of La(1)-Y(1) bond distances ranging from 2.58-3.41 Å. There is one shorter (3.05 Å) and one longer (3.28 Å) La(1)-Nb(2) bond length. Y(1) is bonded in a single-bond geometry to four equivalent La(1) and one Nb(1) atom. The Y(1)-Nb(1) bond length is 1.00 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one Y(1) and four equivalent Nb(2) atoms. There are a spread of Nb(1)-Nb(2) bond distances ranging from 2.75-3.53 Å. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent Nb(2), and four equivalent Nb(1) atoms. Both Nb(2)-Nb(2) bond lengths are 3.12 Å.