data_BeNb2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2In
_chemical_formula_sum   'Be1 Nb2 In1'
_cell_volume   75.01
_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  Nb2  1  0.68  0.0  0.1  1.0
  Nb  Nb3  1  0.68  0.0  0.36  1.0
  In  In1  1  0.0  0.0  0.73  1.0

data_BeNb2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2In
_chemical_formula_sum   'Be1 Nb2 In1'
_cell_volume   75.01
_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  0.68  0.0  0.1  1.0
  Nb  Nb2  1  0.68  0.0  0.36  1.0
  In  In3  1  0.0  0.0  0.73  1.0

Be Nb Nb In
BeNb2In crystallizes in the triclinic P1 space group. Be(1) is bonded in a distorted single-bond geometry to two equivalent Nb(1) and one In(1) atom. There is one shorter (1.34 Å) and one longer (2.18 Å) Be(1)-Nb(1) bond length. The Be(1)-In(1) bond length is 2.53 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to two equivalent Be(1) and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 2.49 Å. In the second Nb site, Nb(2) is bonded in a 8-coordinate geometry to one Nb(1), six equivalent Nb(2), and one In(1) atom. There are four shorter (2.90 Å) and two longer (3.35 Å) Nb(2)-Nb(2) bond lengths. The Nb(2)-In(1) bond length is 3.61 Å. In(1) is bonded in a distorted single-bond geometry to one Be(1) and one Nb(2) atom.