data_BaLiPdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiPdAu
_chemical_formula_sum   'Ba1 Li1 Pd1 Au1'
_cell_volume   95.03
_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
  Ba  Ba1  1  0.81  0.81  0.81  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.43  0.43  0.43  1.0
  Au  Au0  1  0.62  0.62  0.62  1.0

data_BaLiPdAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLiPdAu
_chemical_formula_sum   'Ba3 Li3 Pd3 Au3'
_cell_volume   285.08
_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
  Ba  Ba0  3  0.0  0.0  0.19  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Pd  Pd2  3  0.0  0.0  0.57  1.0
  Au  Au3  3  0.0  0.0  0.38  1.0

Ba Li Pd Au
Ba Li Pd Au 0 3 o o o 0 1 + + + 0 2 + o o 0 2 o + o 0 2 o o + 1 3 - - o 1 3 - o - 1 3 o - - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o o o 
LiBaPdAu crystallizes in the trigonal R3m space group. Li(1) is bonded in a 7-coordinate geometry to one Ba(1), three equivalent Pd(1), and three equivalent Au(1) atoms. The Li(1)-Ba(1) bond length is 2.37 Å. All Li(1)-Pd(1) bond lengths are 3.21 Å. All Li(1)-Au(1) bond lengths are 3.01 Å. Ba(1) is bonded in a distorted single-bond geometry to one Li(1), three equivalent Pd(1), and one Au(1) atom. All Ba(1)-Pd(1) bond lengths are 3.01 Å. The Ba(1)-Au(1) bond length is 2.37 Å. Pd(1) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Ba(1), and one Au(1) atom. The Pd(1)-Au(1) bond length is 2.37 Å. Au(1) is bonded in a 5-coordinate geometry to three equivalent Li(1), one Ba(1), and one Pd(1) atom.