data_BeBPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   3.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBPd
_chemical_formula_sum   'Be1 B1 Pd1'
_cell_volume   34.68
_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
  Be  Be1  1  0.0  0.0  0.0  1.0
  B  B0  1  0.59  0.59  0.59  1.0
  Pd  Pd2  1  0.88  0.88  0.88  1.0

data_BeBPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeBPd
_chemical_formula_sum   'Be3 B3 Pd3'
_cell_volume   104.04
_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
  Be  Be0  3  0.0  0.0  0.0  1.0
  B  B1  3  0.0  0.0  0.41  1.0
  Pd  Pd2  3  0.0  0.0  0.12  1.0

Be B Pd
Be B Pd 0 2 - - - 0 1 o - - 0 1 - o - 0 1 - - o 1 2 - o o 1 2 o - o 1 2 o o - 
BePdB is half-Heusler structured and crystallizes in the trigonal R3m space group. Be(1) is bonded in a single-bond geometry to one Pd(1) and three equivalent B(1) atoms. The Be(1)-Pd(1) bond length is 1.05 Å. All Be(1)-B(1) bond lengths are 2.23 Å. Pd(1) is bonded in a single-bond geometry to one Be(1) and four equivalent B(1) atoms. There are three shorter (2.14 Å) and one longer (2.64 Å) Pd(1)-B(1) bond length. B(1) is bonded to three equivalent Be(1) and four equivalent Pd(1) atoms to form a mixture of distorted corner and edge-sharing BBe3Pd4 hexagonal pyramids.