data_BaZrPdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrPdAu
_chemical_formula_sum   'Ba1 Zr1 Pd1 Au1'
_cell_volume   87.92
_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  0.29  0.29  0.29  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.53  0.53  0.53  1.0
  Au  Au0  1  0.76  0.76  0.76  1.0

data_BaZrPdAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZrPdAu
_chemical_formula_sum   'Ba3 Zr3 Pd3 Au3'
_cell_volume   263.75
_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  0.71  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  Pd  Pd2  3  0.0  0.0  0.47  1.0
  Au  Au3  3  0.0  0.0  0.24  1.0

Ba Zr Pd Au
Ba Zr Pd Au 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 - o o 0 3 o - o 0 3 o o - 1 3 - - - 1 3 - - o 1 3 o - - 1 3 - o - 1 2 - - o 1 2 - o - 1 2 o - - 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
BaZrPdAu crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1), four equivalent Pd(1), and three equivalent Au(1) atoms. All Ba(1)-Zr(1) bond lengths are 2.92 Å. There is one shorter (2.88 Å) and three longer (3.12 Å) Ba(1)-Pd(1) bond lengths. All Ba(1)-Au(1) bond lengths are 3.34 Å. Zr(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), three equivalent Pd(1), and four equivalent Au(1) atoms. All Zr(1)-Pd(1) bond lengths are 3.34 Å. There is one shorter (2.88 Å) and three longer (3.12 Å) Zr(1)-Au(1) bond lengths. Pd(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), three equivalent Zr(1), and four equivalent Au(1) atoms. There is one shorter (2.88 Å) and three longer (3.12 Å) Pd(1)-Au(1) bond lengths. Au(1) is bonded in a 11-coordinate geometry to three equivalent Ba(1), four equivalent Zr(1), and four equivalent Pd(1) atoms.