data_BaTaTiAu
_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   BaTaTiAu
_chemical_formula_sum   'Ba1 Ta1 Ti1 Au1'
_cell_volume   82.87
_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  0.19  0.19  0.19  1.0
  Ta  Ta2  1  0.46  0.46  0.46  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.73  0.73  0.73  1.0

data_BaTaTiAu
_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   BaTaTiAu
_chemical_formula_sum   'Ba3 Ta3 Ti3 Au3'
_cell_volume   248.61
_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  0.81  1.0
  Ta  Ta1  3  0.0  0.0  0.54  1.0
  Ti  Ti2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.27  1.0

Ba Ta Ti Au
Ba Ta Ti Au 0 2 o o o 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 - - - 2 3 - - o 2 3 - o - 2 3 o - - 
BaTiTaAu crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted single-bond geometry to one Ti(1), four equivalent Ta(1), and three equivalent Au(1) atoms. The Ba(1)-Ti(1) bond length is 2.28 Å. There are three shorter (2.93 Å) and one longer (3.23 Å) Ba(1)-Ta(1) bond length. All Ba(1)-Au(1) bond lengths are 3.21 Å. Ti(1) is bonded in a 1-coordinate geometry to one Ba(1) and four equivalent Au(1) atoms. There are three shorter (2.93 Å) and one longer (3.23 Å) Ti(1)-Au(1) bond length. Ta(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Au(1) atoms. There are three shorter (2.93 Å) and one longer (3.23 Å) Ta(1)-Au(1) bond length. Au(1) is bonded in a 11-coordinate geometry to three equivalent Ba(1), four equivalent Ti(1), and four equivalent Ta(1) atoms.