data_BaZrTiAu
_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   BaZrTiAu
_chemical_formula_sum   'Ba1 Zr1 Ti1 Au1'
_cell_volume   99.05
_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
  Zr  Zr3  1  0.84  0.84  0.84  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.51  0.51  0.51  1.0

data_BaZrTiAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZrTiAu
_chemical_formula_sum   'Ba3 Zr3 Ti3 Au3'
_cell_volume   297.16
_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
  Zr  Zr1  3  0.0  0.0  0.16  1.0
  Ti  Ti2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.49  1.0

Ba Zr Ti Au
BaZrTiAu crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to one Zr(1), three equivalent Ti(1), and one Au(1) atom. The Ba(1)-Zr(1) bond length is 2.08 Å. All Ba(1)-Ti(1) bond lengths are 3.00 Å. The Ba(1)-Au(1) bond length is 2.08 Å. Zr(1) is bonded to one Ba(1), one Ti(1), and three equivalent Au(1) atoms to form distorted ZrBaTiAu3 trigonal bipyramids that share corners with six equivalent Zr(1)BaTiAu3 trigonal bipyramids and corners with three equivalent Ti(1)Ba3Zr trigonal pyramids. The Zr(1)-Ti(1) bond length is 2.08 Å. All Zr(1)-Au(1) bond lengths are 3.00 Å. Ti(1) is bonded to three equivalent Ba(1) and one Zr(1) atom to form distorted TiBa3Zr trigonal pyramids that share corners with three equivalent Zr(1)BaTiAu3 trigonal bipyramids and corners with six equivalent Ti(1)Ba3Zr trigonal pyramids. Au(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Zr(1) atoms.