data_ZrMnBiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnBiAu
_chemical_formula_sum   'Zr1 Mn1 Bi1 Au1'
_cell_volume   82.88
_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  Zr3  1  0.19  0.19  0.19  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.73  0.73  0.73  1.0
  Au  Au0  1  0.46  0.46  0.46  1.0

data_ZrMnBiAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrMnBiAu
_chemical_formula_sum   'Zr3 Mn3 Bi3 Au3'
_cell_volume   248.64
_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  0.81  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.27  1.0
  Au  Au3  3  0.0  0.0  0.54  1.0

Zr Mn Bi Au
Zr Mn Bi Au 0 1 o o o 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 2 - - - 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
ZrMnAuBi crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 5-coordinate geometry to four equivalent Mn(1), four equivalent Au(1), and three equivalent Bi(1) atoms. There is one shorter (2.29 Å) and three longer (3.30 Å) Zr(1)-Mn(1) bond lengths. There are three shorter (2.93 Å) and one longer (3.23 Å) Zr(1)-Au(1) bond length. All Zr(1)-Bi(1) bond lengths are 3.21 Å. Mn(1) is bonded in a 11-coordinate geometry to four equivalent Zr(1), three equivalent Au(1), and four equivalent Bi(1) atoms. All Mn(1)-Au(1) bond lengths are 3.21 Å. There are three shorter (2.93 Å) and one longer (3.23 Å) Mn(1)-Bi(1) bond length. Au(1) is bonded in a 11-coordinate geometry to four equivalent Zr(1), three equivalent Mn(1), and four equivalent Bi(1) atoms. There are three shorter (2.93 Å) and one longer (3.23 Å) Au(1)-Bi(1) bond length. Bi(1) is bonded in a 11-coordinate geometry to three equivalent Zr(1), four equivalent Mn(1), and four equivalent Au(1) atoms.