data_BeNb2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   2.78
_cell_angle_alpha   95.24
_cell_angle_beta   95.24
_cell_angle_gamma   101.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2B
_chemical_formula_sum   'Be1 Nb2 B1'
_cell_volume   50.32
_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
  Be  Be1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.17  0.34  0.38  1.0
  Nb  Nb3  1  0.17  0.66  0.38  1.0
  B  B0  1  0.74  0.0  0.0  1.0

data_BeNb2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.31
_cell_length_c   4.31
_cell_angle_alpha   101.0
_cell_angle_beta   95.24
_cell_angle_gamma   95.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2B
_chemical_formula_sum   'Be1 Nb2 B1'
_cell_volume   50.32
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.38  0.17  0.34  1.0
  Nb  Nb2  1  0.38  0.17  0.66  1.0
  B  B3  1  0.0  0.74  0.0  1.0

Be Nb Nb B
Be Nb Nb B 0 3 - o o 0 1 o o o 1 2 o o o 
BeNb2B crystallizes in the triclinic P1 space group. Be(1) is bonded in a distorted single-bond geometry to one Nb(1), two equivalent Nb(2), and one B(1) atom. The Be(1)-Nb(1) bond length is 1.71 Å. There is one shorter (2.07 Å) and one longer (2.42 Å) Be(1)-Nb(2) bond length. The Be(1)-B(1) bond length is 1.10 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Be(1) and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 1.42 Å. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to two equivalent Be(1), one Nb(1), and two equivalent B(1) atoms. There is one shorter (2.93 Å) and one longer (2.94 Å) Nb(2)-B(1) bond length. B(1) is bonded in a single-bond geometry to one Be(1) and two equivalent Nb(2) atoms.