data_BaZrAlAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrAlAu
_chemical_formula_sum   'Ba1 Zr1 Al1 Au1'
_cell_volume   98.02
_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  Ba2  1  0.66  0.66  0.66  1.0
  Zr  Zr3  1  0.83  0.83  0.83  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.49  0.49  0.49  1.0

data_BaZrAlAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZrAlAu
_chemical_formula_sum   'Ba3 Zr3 Al3 Au3'
_cell_volume   294.06
_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  0.34  1.0
  Zr  Zr1  3  0.0  0.0  0.17  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.51  1.0

Ba Zr Al Au
Ba Zr Al Au 0 3 o o o 0 1 o o o 1 2 + + + 
BaZrAuAl crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 2-coordinate geometry to one Zr(1), one Au(1), and three equivalent Al(1) atoms. The Ba(1)-Zr(1) bond length is 2.16 Å. The Ba(1)-Au(1) bond length is 2.16 Å. All Ba(1)-Al(1) bond lengths are 2.99 Å. Zr(1) is bonded to one Ba(1), three equivalent Au(1), and one Al(1) atom to form ZrBaAlAu3 trigonal bipyramids that share corners with six equivalent Zr(1)BaAlAu3 trigonal bipyramids and corners with three equivalent Al(1)Ba3Zr trigonal pyramids. All Zr(1)-Au(1) bond lengths are 2.99 Å. The Zr(1)-Al(1) bond length is 2.16 Å. Au(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Zr(1) atoms. Al(1) is bonded to three equivalent Ba(1) and one Zr(1) atom to form AlBa3Zr trigonal pyramids that share corners with three equivalent Zr(1)BaAlAu3 trigonal bipyramids and corners with six equivalent Al(1)Ba3Zr trigonal pyramids.