data_BaZnFeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnFeAu
_chemical_formula_sum   'Ba1 Zn1 Fe1 Au1'
_cell_volume   98.76
_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  0.67  0.67  0.67  1.0
  Zn  Zn3  1  0.83  0.83  0.83  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.5  0.5  0.5  1.0

data_BaZnFeAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZnFeAu
_chemical_formula_sum   'Ba3 Zn3 Fe3 Au3'
_cell_volume   296.27
_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  0.33  1.0
  Zn  Zn1  3  0.0  0.0  0.17  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.5  1.0

Ba Zn Fe Au
Ba Zn Fe Au 0 3 o o o 0 1 o o o 1 2 + + + 
BaFeAuZn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to three equivalent Fe(1), one Au(1), and one Zn(1) atom. All Ba(1)-Fe(1) bond lengths are 3.00 Å. The Ba(1)-Au(1) bond length is 2.11 Å. The Ba(1)-Zn(1) bond length is 2.11 Å. Fe(1) is bonded to three equivalent Ba(1) and one Zn(1) atom to form FeBa3Zn trigonal pyramids that share corners with three equivalent Zn(1)BaFeAu3 trigonal bipyramids and corners with six equivalent Fe(1)Ba3Zn trigonal pyramids. The Fe(1)-Zn(1) bond length is 2.11 Å. Au(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Zn(1) atoms. All Au(1)-Zn(1) bond lengths are 3.00 Å. Zn(1) is bonded to one Ba(1), one Fe(1), and three equivalent Au(1) atoms to form distorted ZnBaFeAu3 trigonal bipyramids that share corners with six equivalent Zn(1)BaFeAu3 trigonal bipyramids and corners with three equivalent Fe(1)Ba3Zn trigonal pyramids.