data_YNbB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   2.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNbB2
_chemical_formula_sum   'Y1 Nb1 B2'
_cell_volume   55.61
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.91  0.0  0.0  1.0
  B  B0  1  0.46  0.69  0.41  1.0
  B  B1  1  0.46  0.31  0.41  1.0

data_YNbB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   98.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNbB2
_chemical_formula_sum   'Y1 Nb1 B2'
_cell_volume   55.61
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.91  0.0  1.0
  B  B2  1  0.41  0.46  0.31  1.0
  B  B3  1  0.41  0.46  0.69  1.0

Y Nb B B
Y Nb B B 0 1 - o o 2 3 o o o 
YNbB2 crystallizes in the triclinic P1 space group. Y(1) is bonded in a single-bond geometry to one Nb(1), two equivalent B(1), and two equivalent B(2) atoms. The Y(1)-Nb(1) bond length is 0.39 Å. There is one shorter (2.87 Å) and one longer (3.11 Å) Y(1)-B(1) bond length. There is one shorter (2.57 Å) and one longer (2.83 Å) Y(1)-B(2) bond length. Nb(1) is bonded in a single-bond geometry to one Y(1), two equivalent B(1), and two equivalent B(2) atoms. There is one shorter (2.57 Å) and one longer (2.83 Å) Nb(1)-B(1) bond length. There is one shorter (2.87 Å) and one longer (3.11 Å) Nb(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to two equivalent Y(1), two equivalent Nb(1), and one B(2) atom. The B(1)-B(2) bond length is 1.68 Å. In the second B site, B(2) is bonded in a 5-coordinate geometry to two equivalent Y(1), two equivalent Nb(1), and one B(1) atom.