data_Li4BeGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4BeGe
_chemical_formula_sum   'Li4 Be1 Ge1'
_cell_volume   86.71
_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  Li2  1  0.64  0.64  0.39  1.0
  Li  Li3  1  0.64  0.39  0.64  1.0
  Li  Li4  1  0.39  0.64  0.64  1.0
  Li  Li5  1  0.39  0.39  0.39  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.76  0.76  0.76  1.0

data_Li4BeGe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4BeGe
_chemical_formula_sum   'Li12 Be3 Ge3'
_cell_volume   260.12
_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  9  0.16  0.08  0.45  1.0
  Li  Li1  3  0.0  0.0  0.61  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  Ge  Ge3  3  0.0  0.0  0.24  1.0

Li Li Li Li Be Ge
Li4BeGe crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), one Be(1), and two equivalent Ge(1) atoms. The Li(1)-Li(2) bond length is 2.13 Å. Both Li(1)-Li(1) bond lengths are 1.23 Å. The Li(1)-Be(1) bond length is 2.56 Å. There is one shorter (2.56 Å) and one longer (2.68 Å) Li(1)-Ge(1) bond length. In the second Li site, Li(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Be(1), and three equivalent Ge(1) atoms. All Li(2)-Be(1) bond lengths are 2.95 Å. All Li(2)-Ge(1) bond lengths are 2.90 Å. Be(1) is bonded in a 3-coordinate geometry to three equivalent Li(1) and three equivalent Li(2) atoms. Ge(1) is bonded in a 9-coordinate geometry to three equivalent Li(2) and six equivalent Li(1) atoms.