data_Nb2AgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   3.06
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   95.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AgB
_chemical_formula_sum   'Nb2 Ag1 B1'
_cell_volume   60.73
_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  Nb2  1  0.99  0.53  0.37  1.0
  Nb  Nb3  1  0.03  0.53  0.82  1.0
  Ag  Ag0  1  0.63  0.0  0.59  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_Nb2AgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.06
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   95.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AgB
_chemical_formula_sum   'Nb2 Ag1 B1'
_cell_volume   60.73
_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  0.03  0.53  0.82  1.0
  Nb  Nb1  1  0.99  0.53  0.37  1.0
  Ag  Ag2  1  0.63  0.0  0.59  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Nb Nb Ag B
Nb2AgB crystallizes in the triclinic P1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 10-coordinate geometry to four equivalent Nb(1), four equivalent Ag(1), and two equivalent B(1) atoms. There are two shorter (2.76 Å) and two longer (3.06 Å) Nb(1)-Nb(1) bond lengths. There are a spread of Nb(1)-Ag(1) bond distances ranging from 2.45-2.80 Å. There is one shorter (3.02 Å) and one longer (3.12 Å) Nb(1)-B(1) bond length. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to four equivalent Ag(1) and two equivalent B(1) atoms. There are a spread of Nb(2)-Ag(1) bond distances ranging from 2.36-2.93 Å. There is one shorter (1.95 Å) and one longer (2.10 Å) Nb(2)-B(1) bond length. Ag(1) is bonded in a 10-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), and two equivalent Ag(1) atoms. Both Ag(1)-Ag(1) bond lengths are 2.76 Å. B(1) is bonded in a distorted water-like geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms.