data_LiBe2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   3.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBe2Ga
_chemical_formula_sum   'Li1 Be2 Ga1'
_cell_volume   44.18
_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  Be0  1  0.21  0.21  0.21  1.0
  Be  Be1  1  0.4  0.4  0.4  1.0
  Ga  Ga2  1  0.81  0.81  0.81  1.0

data_LiBe2Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   9.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiBe2Ga
_chemical_formula_sum   'Li3 Be6 Ga3'
_cell_volume   132.53
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Be  Be1  3  0.0  0.0  0.6  1.0
  Be  Be2  3  0.0  0.0  0.79  1.0
  Ga  Ga3  3  0.0  0.0  0.19  1.0

Li Be Be Ga
Li Be Be Ga 0 3 - - - 0 3 - o - 0 3 o - - 0 3 - - o 0 2 - o o 0 2 o - o 0 2 o o - 0 1 o o o 1 3 - - o 1 3 - o - 1 3 o - - 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o 2 3 - o o 2 3 o - o 2 3 o o - 
LiBe2Ga crystallizes in the trigonal R3m space group. Li(1) is bonded in a 2-coordinate geometry to one Be(1), three equivalent Be(2), and one Ga(1) atom. The Li(1)-Be(1) bond length is 2.03 Å. All Li(1)-Be(2) bond lengths are 2.39 Å. The Li(1)-Ga(1) bond length is 1.89 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 1-coordinate geometry to one Li(1) and one Be(2) atom. The Be(1)-Be(2) bond length is 1.89 Å. In the second Be site, Be(2) is bonded to three equivalent Li(1), one Be(1), and three equivalent Ga(1) atoms to form distorted edge-sharing BeLi3BeGa3 hexagonal pyramids. All Be(2)-Ga(1) bond lengths are 2.39 Å. Ga(1) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent Be(2) atoms.