data_LiBeIrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   4.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBeIrPd
_chemical_formula_sum   'Li1 Be1 Ir1 Pd1'
_cell_volume   46.97
_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  0.0  0.0  0.0  1.0
  Be  Be0  1  0.86  0.86  0.86  1.0
  Ir  Ir1  1  0.43  0.43  0.43  1.0
  Pd  Pd3  1  0.3  0.3  0.3  1.0

data_LiBeIrPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   9.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiBeIrPd
_chemical_formula_sum   'Li3 Be3 Ir3 Pd3'
_cell_volume   140.9
_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  0.14  1.0
  Ir  Ir2  3  0.0  0.0  0.57  1.0
  Pd  Pd3  3  0.0  0.0  0.7  1.0

Li Be Ir Pd
Li Be Ir Pd 0 1 - - - 2 3 o o o 
LiBeIrPd crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to one Be(1), three equivalent Ir(1), and four equivalent Pd(1) atoms. The Li(1)-Be(1) bond length is 1.35 Å. All Li(1)-Ir(1) bond lengths are 2.53 Å. There are three shorter (2.37 Å) and one longer (2.93 Å) Li(1)-Pd(1) bond length. Be(1) is bonded in a single-bond geometry to one Li(1), three equivalent Ir(1), and three equivalent Pd(1) atoms. All Be(1)-Ir(1) bond lengths are 2.53 Å. All Be(1)-Pd(1) bond lengths are 2.53 Å. Ir(1) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Be(1), and one Pd(1) atom. The Ir(1)-Pd(1) bond length is 1.35 Å. Pd(1) is bonded in a 8-coordinate geometry to four equivalent Li(1), three equivalent Be(1), and one Ir(1) atom.