data_Zr2BiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BiAu
_chemical_formula_sum   'Zr2 Bi1 Au1'
_cell_volume   87.54
_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
  Zr  Zr2  1  0.29  0.29  0.29  1.0
  Zr  Zr3  1  0.76  0.76  0.76  1.0
  Bi  Bi1  1  0.52  0.52  0.52  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Zr2BiAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2BiAu
_chemical_formula_sum   'Zr6 Bi3 Au3'
_cell_volume   262.62
_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
  Zr  Zr0  3  0.0  0.0  0.24  1.0
  Zr  Zr1  3  0.0  0.0  0.71  1.0
  Bi  Bi2  3  0.0  0.0  0.48  1.0
  Au  Au3  3  0.0  0.0  -0.0  1.0

Zr Zr Bi Au
Zr Zr Bi Au 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 + o + 1 3 o + + 1 3 + + o 1 3 + + + 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 2 3 o + + 2 3 + o + 2 3 + + o 
Zr2AuBi is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to four equivalent Au(1) and four equivalent Bi(1) atoms. There are three shorter (2.93 Å) and one longer (3.50 Å) Zr(1)-Au(1) bond length. There is one shorter (2.90 Å) and three longer (3.10 Å) Zr(1)-Bi(1) bond lengths. In the second Zr site, Zr(2) is bonded in a distorted body-centered cubic geometry to four equivalent Au(1) and four equivalent Bi(1) atoms. There is one shorter (2.90 Å) and three longer (3.10 Å) Zr(2)-Au(1) bond lengths. There is one shorter (2.90 Å) and three longer (3.10 Å) Zr(2)-Bi(1) bond lengths. Au(1) is bonded in a 11-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), and three equivalent Bi(1) atoms. All Au(1)-Bi(1) bond lengths are 3.36 Å. Bi(1) is bonded in a distorted body-centered cubic geometry to four equivalent Zr(1), four equivalent Zr(2), and three equivalent Au(1) atoms.