data_BaYHfTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYHfTi
_chemical_formula_sum   'Ba1 Y1 Hf1 Ti1'
_cell_volume   111.94
_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  Ba0  1  0.74  0.74  0.74  1.0
  Y  Y3  1  0.83  0.83  0.83  1.0
  Hf  Hf1  1  0.91  0.91  0.91  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0

data_BaYHfTi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   13.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaYHfTi
_chemical_formula_sum   'Ba3 Y3 Hf3 Ti3'
_cell_volume   335.83
_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  0.26  1.0
  Y  Y1  3  0.0  0.0  0.17  1.0
  Hf  Hf2  3  0.0  0.0  0.09  1.0
  Ti  Ti3  3  0.0  0.0  0.0  1.0

Ba Y Hf Ti
Ba Y Hf Ti 0 1 o o o 1 2 o o o 2 3 + + + 
BaYHfTi is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three BaYHfTi clusters. Ba(1) is bonded in a distorted single-bond geometry to one Y(1) atom. The Ba(1)-Y(1) bond length is 1.16 Å. Y(1) is bonded in a linear geometry to one Ba(1) and one Hf(1) atom. The Y(1)-Hf(1) bond length is 1.16 Å. Hf(1) is bonded in a linear geometry to one Y(1) and one Ti(1) atom. The Hf(1)-Ti(1) bond length is 1.16 Å. Ti(1) is bonded in a distorted single-bond geometry to one Hf(1) atom.