data_LiBeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.01
_cell_length_c   3.98
_cell_angle_alpha   90.0
_cell_angle_beta   113.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeB2
_chemical_formula_sum   'Li1 Be1 B2'
_cell_volume   35.46
_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  Li3  1  0.96  0.0  0.64  1.0
  Be  Be2  1  0.51  0.5  0.24  1.0
  B  B0  1  0.08  0.5  0.42  1.0
  B  B1  1  0.99  0.0  0.85  1.0

data_LiBeB2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.22
_cell_length_b   3.01
_cell_length_c   3.98
_cell_angle_alpha   90.0
_cell_angle_beta   113.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiBeB2
_chemical_formula_sum   'Li1 Be1 B2'
_cell_volume   35.46
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Li0  1  0.96  0.0  0.64  1.0
  Be  Be1  1  0.51  0.5  0.24  1.0
  B  B2  1  0.08  0.5  0.42  1.0
  B  B3  1  0.99  0.0  0.85  1.0

Li Be B B
Li Be B B 0 3 o o o 0 2 + o o 0 2 + - o 1 2 o o o 1 2 + o o 
LiBeB2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted single-bond geometry to two equivalent Be(1), one B(2), and two equivalent B(1) atoms. There is one shorter (2.27 Å) and one longer (2.28 Å) Li(1)-Be(1) bond length. The Li(1)-B(2) bond length is 0.79 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Li(1)-B(1) bond length. Be(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent B(1), and two equivalent B(2) atoms. There is one shorter (1.70 Å) and one longer (1.80 Å) Be(1)-B(1) bond length. There is one shorter (2.32 Å) and one longer (2.33 Å) Be(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent Li(1) and two equivalent Be(1) atoms to form distorted corner-sharing BLi2Be2 trigonal pyramids. In the second B site, B(2) is bonded in a single-bond geometry to one Li(1) and two equivalent Be(1) atoms.