data_LaYNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   5.02
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYNb2
_chemical_formula_sum   'La1 Y1 Nb2'
_cell_volume   97.8
_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  0.95  0.0  0.15  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.44  0.51  0.91  1.0
  Nb  Nb2  1  0.54  0.51  0.39  1.0

data_LaYNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.02
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYNb2
_chemical_formula_sum   'La1 Y1 Nb2'
_cell_volume   97.8
_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  0.95  0.0  0.15  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.44  0.51  0.91  1.0
  Nb  Nb3  1  0.54  0.51  0.39  1.0

La Y Nb Nb
La Y Nb Nb 0 1 + o o 0 2 + o - 0 2 + - - 0 2 o o - 0 2 o - - 0 3 + o o 0 3 + - o 0 3 o o o 0 3 o - o 1 2 o o - 1 2 o - - 1 2 - o - 1 2 - - - 1 3 - - o 2 2 + o o 2 3 o o o 2 3 o o + 3 3 + o o 
LaYNb2 crystallizes in the triclinic P1 space group. La(1) is bonded in a single-bond geometry to one Y(1) and four equivalent Nb(2) atoms. The La(1)-Y(1) bond length is 0.97 Å. There are a spread of La(1)-Nb(2) bond distances ranging from 3.15-3.47 Å. Y(1) is bonded in a single-bond geometry to one La(1) and four equivalent Nb(1) atoms. There are a spread of Y(1)-Nb(1) bond distances ranging from 2.87-3.13 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to four equivalent Y(1), two equivalent Nb(1), and two equivalent Nb(2) atoms. Both Nb(1)-Nb(1) bond lengths are 3.09 Å. There is one shorter (3.00 Å) and one longer (3.34 Å) Nb(1)-Nb(2) bond length. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to four equivalent La(1), two equivalent Nb(1), and two equivalent Nb(2) atoms. Both Nb(2)-Nb(2) bond lengths are 3.09 Å.