data_LiYBe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYBe4
_chemical_formula_sum   'Li1 Y1 Be4'
_cell_volume   78.27
_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  Li4  1  0.0  0.0  0.0  1.0
  Y  Y5  1  0.7  0.7  0.7  1.0
  Be  Be0  1  0.54  0.54  0.25  1.0
  Be  Be1  1  0.54  0.25  0.54  1.0
  Be  Be2  1  0.25  0.54  0.54  1.0
  Be  Be3  1  0.25  0.25  0.25  1.0

data_LiYBe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   11.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiYBe4
_chemical_formula_sum   'Li3 Y3 Be12'
_cell_volume   234.8
_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
  Y  Y1  3  0.0  0.0  0.3  1.0
  Be  Be2  9  0.19  0.09  0.56  1.0
  Be  Be3  3  0.0  0.0  0.75  1.0

Li Y Be Be Be Be
Li Y Be Be Be Be 0 2 - - o 0 2 - o o 0 2 o - o 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o - 0 3 - o o 0 3 o o - 0 5 - o o 0 5 o - o 0 5 o o - 0 5 o o o 0 4 o - - 0 4 o - o 0 4 o o - 1 2 o o + 1 4 + o o 1 3 o + o 1 5 + o o 1 5 o + o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 + o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o + 3 5 o o o 4 5 o + o 4 5 o o + 4 5 o o o 
LiBe4Y crystallizes in the trigonal R3m space group. Li(1) is bonded in a 13-coordinate geometry to four equivalent Be(2), six equivalent Be(1), and three equivalent Y(1) atoms. There are three shorter (2.93 Å) and one longer (2.98 Å) Li(1)-Be(2) bond length. All Li(1)-Be(1) bond lengths are 2.79 Å. All Li(1)-Y(1) bond lengths are 2.80 Å. There are two inequivalent Be sites. In the first Be site, Be(2) is bonded in a 10-coordinate geometry to four equivalent Li(1), three equivalent Be(1), and three equivalent Y(1) atoms. All Be(2)-Be(1) bond lengths are 2.36 Å. All Be(2)-Y(1) bond lengths are 3.06 Å. In the second Be site, Be(1) is bonded in a 3-coordinate geometry to two equivalent Li(1), one Be(2), two equivalent Be(1), and one Y(1) atom. Both Be(1)-Be(1) bond lengths are 1.36 Å. The Be(1)-Y(1) bond length is 2.19 Å. Y(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Li(1), three equivalent Be(1), and three equivalent Be(2) atoms.