data_BaHf4Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf4Zr
_chemical_formula_sum   'Ba1 Hf4 Zr1'
_cell_volume   159.34
_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  0.15  0.15  0.15  1.0
  Hf  Hf1  1  0.2  0.2  0.4  1.0
  Hf  Hf2  1  0.2  0.4  0.2  1.0
  Hf  Hf3  1  0.4  0.2  0.2  1.0
  Hf  Hf4  1  0.4  0.4  0.4  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0

data_BaHf4Zr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   14.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHf4Zr
_chemical_formula_sum   'Ba3 Hf12 Zr3'
_cell_volume   478.03
_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  0.85  1.0
  Hf  Hf1  9  0.07  0.13  0.73  1.0
  Hf  Hf2  3  0.0  0.0  0.6  1.0
  Zr  Zr3  3  0.0  0.0  0.0  1.0

Ba Hf Hf Hf Hf Zr
Ba Hf Hf Hf Hf Zr 0 3 o o o 0 2 o o o 0 1 o o o 0 5 o o o 1 3 o o o 1 2 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
BaHf4Zr crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 4-coordinate geometry to three equivalent Hf(1), three equivalent Hf(2), and one Zr(1) atom. All Ba(1)-Hf(1) bond lengths are 1.90 Å. All Ba(1)-Hf(2) bond lengths are 3.72 Å. The Ba(1)-Zr(1) bond length is 2.26 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Ba(1), one Hf(2), two equivalent Hf(1), and one Zr(1) atom. The Hf(1)-Hf(2) bond length is 2.10 Å. Both Hf(1)-Hf(1) bond lengths are 1.21 Å. The Hf(1)-Zr(1) bond length is 2.97 Å. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Hf(1) atoms. Zr(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Hf(1) atoms.