data_LiBePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   3.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBePd
_chemical_formula_sum   'Li1 Be1 Pd1'
_cell_volume   39.52
_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  Li1  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.35  0.35  0.35  1.0
  Pd  Pd2  1  0.7  0.7  0.7  1.0

data_LiBePd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiBePd
_chemical_formula_sum   'Li3 Be3 Pd3'
_cell_volume   118.55
_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  0.65  1.0
  Pd  Pd2  3  0.0  0.0  0.3  1.0

Li Be Pd
Li Be Pd 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 - o o 1 2 o - o 1 2 o o - 
LiBePd crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent Be(1) and four equivalent Pd(1) atoms to form LiBe3Pd4 hexagonal pyramids that share corners with three equivalent Pd(1)Li4Be3 hexagonal pyramids, corners with six equivalent Li(1)Be3Pd4 hexagonal pyramids, edges with three equivalent Pd(1)Li4Be3 hexagonal pyramids, and edges with six equivalent Li(1)Be3Pd4 hexagonal pyramids. All Li(1)-Be(1) bond lengths are 2.21 Å. There are three shorter (2.23 Å) and one longer (2.78 Å) Li(1)-Pd(1) bond length. Be(1) is bonded in a hexagonal planar geometry to three equivalent Li(1) and three equivalent Pd(1) atoms. All Be(1)-Pd(1) bond lengths are 2.21 Å. Pd(1) is bonded to four equivalent Li(1) and three equivalent Be(1) atoms to form PdLi4Be3 hexagonal pyramids that share corners with three equivalent Li(1)Be3Pd4 hexagonal pyramids, corners with six equivalent Pd(1)Li4Be3 hexagonal pyramids, edges with three equivalent Li(1)Be3Pd4 hexagonal pyramids, and edges with six equivalent Pd(1)Li4Be3 hexagonal pyramids.