data_LiBeNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeNb2
_chemical_formula_sum   'Li1 Be1 Nb2'
_cell_volume   62.58
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.25  1.0
  Nb  Nb2  1  0.36  0.36  0.52  1.0
  Nb  Nb3  1  0.36  0.36  0.97  1.0

data_LiBeNb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiBeNb2
_chemical_formula_sum   'Li2 Be2 Nb4'
_cell_volume   125.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Be  Be1  2  0.0  0.0  0.25  1.0
  Nb  Nb2  2  0.36  0.0  0.52  1.0
  Nb  Nb3  2  0.36  0.0  0.97  1.0

Li Be Nb Nb
Li Be Nb Nb 0 3 o o - 0 1 o o o 1 1 + o o 1 1 o + o 1 3 o o - 1 2 o o o 1 2 o - o 1 2 - o o 2 2 + o o 2 2 o + o 
LiBeNb2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 5-coordinate geometry to one Be(1) and four equivalent Nb(2) atoms. The Li(1)-Be(1) bond length is 2.10 Å. There are a spread of Li(1)-Nb(2) bond distances ranging from 1.39-2.48 Å. Be(1) is bonded in a single-bond geometry to one Li(1) and three equivalent Nb(1) atoms. There is one shorter (2.71 Å) and two longer (3.07 Å) Be(1)-Nb(1) bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to three equivalent Be(1), one Nb(2), and four equivalent Nb(1) atoms. The Nb(1)-Nb(2) bond length is 3.82 Å. All Nb(1)-Nb(1) bond lengths are 2.71 Å. In the second Nb site, Nb(2) is bonded in a 1-coordinate geometry to four equivalent Li(1) and one Nb(1) atom.