data_LiBe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   133.17
_cell_angle_beta   133.17
_cell_angle_gamma   68.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2As
_chemical_formula_sum   'Li1 Be2 As1'
_cell_volume   46.53
_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  0.0  0.0  0.0  1.0
  Be  Be1  1  0.0  0.0  0.69  1.0
  Be  Be2  1  0.0  0.77  0.85  1.0
  As  As0  1  0.77  0.0  0.85  1.0

data_LiBe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   4.47
_cell_angle_alpha   113.42
_cell_angle_beta   113.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2As
_chemical_formula_sum   'Li1 Be2 As1'
_cell_volume   46.53
_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  Li0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.31  0.0  0.31  1.0
  Be  Be2  1  0.93  0.77  0.93  1.0
  As  As3  1  0.15  0.0  0.93  1.0

Li Be Be As
Li Be Be As 0 3 - o - 0 2 o - - 0 1 o o - 1 3 - o o 1 2 o - o 
LiBe2As is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiBe2As cluster. Li(1) is bonded in a distorted water-like geometry to one Be(1), one Be(2), and one As(1) atom. The Li(1)-Be(1) bond length is 1.37 Å. The Li(1)-Be(2) bond length is 0.73 Å. The Li(1)-As(1) bond length is 0.73 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 2-coordinate geometry to one Li(1) and one As(1) atom. The Be(1)-As(1) bond length is 1.56 Å. In the second Be site, Be(2) is bonded in a single-bond geometry to one Li(1) atom. As(1) is bonded in a single-bond geometry to one Li(1) and one Be(1) atom.