data_NbBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBIr2
_chemical_formula_sum   'Nb1 B1 Ir2'
_cell_volume   55.66
_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
  Nb  Nb3  1  0.75  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.37  0.75  0.45  1.0
  Ir  Ir2  1  0.37  0.25  0.45  1.0

data_NbBIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   103.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBIr2
_chemical_formula_sum   'Nb1 B1 Ir2'
_cell_volume   55.66
_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
  Nb  Nb0  1  0.0  0.75  0.0  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.45  0.37  0.25  1.0
  Ir  Ir3  1  0.45  0.37  0.75  1.0

Nb B Ir Ir
NbIr2B crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 1-coordinate geometry to two equivalent Ir(1), two equivalent Ir(2), and one B(1) atom. There is one shorter (2.19 Å) and one longer (2.38 Å) Nb(1)-Ir(1) bond length. There is one shorter (2.56 Å) and one longer (2.73 Å) Nb(1)-Ir(2) bond length. The Nb(1)-B(1) bond length is 1.12 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 2-coordinate geometry to two equivalent Nb(1) and two equivalent Ir(2) atoms. There is one shorter (2.22 Å) and one longer (2.24 Å) Ir(1)-Ir(2) bond length. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Ir(1), and two equivalent B(1) atoms. There is one shorter (2.19 Å) and one longer (2.38 Å) Ir(2)-B(1) bond length. B(1) is bonded in a distorted single-bond geometry to one Nb(1) and two equivalent Ir(2) atoms.