data_BaLaHf4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaHf4
_chemical_formula_sum   'Ba1 La1 Hf4'
_cell_volume   174.47
_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  0.0  0.0  0.0  1.0
  La  La5  1  0.65  0.65  0.65  1.0
  Hf  Hf1  1  0.51  0.51  0.36  1.0
  Hf  Hf2  1  0.51  0.36  0.51  1.0
  Hf  Hf3  1  0.36  0.51  0.51  1.0
  Hf  Hf4  1  0.36  0.36  0.36  1.0

data_BaLaHf4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   15.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLaHf4
_chemical_formula_sum   'Ba3 La3 Hf12'
_cell_volume   523.42
_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  0.0  1.0
  La  La1  3  0.0  0.0  0.35  1.0
  Hf  Hf2  9  0.09  0.05  0.54  1.0
  Hf  Hf3  3  0.0  0.0  0.64  1.0

Ba La Hf Hf Hf Hf
Ba La Hf Hf Hf Hf 0 2 - - o 0 2 - o o 0 2 o - o 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o - 0 3 - o o 0 3 o o - 0 5 - o o 0 5 o - o 0 5 o o - 0 4 o - - 0 4 o - o 0 4 o o - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + 1 5 o o + 1 5 o + o 1 5 + o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
BaLaHf4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 15-coordinate geometry to three equivalent La(1), three equivalent Hf(2), and nine equivalent Hf(1) atoms. All Ba(1)-La(1) bond lengths are 3.63 Å. All Ba(1)-Hf(2) bond lengths are 3.65 Å. There are six shorter (3.90 Å) and three longer (4.46 Å) Ba(1)-Hf(1) bond lengths. La(1) is bonded to three equivalent Ba(1), three equivalent Hf(2), and six equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing LaBa3Hf9 cuboctahedra. All La(1)-Hf(2) bond lengths are 3.69 Å. There are three shorter (3.03 Å) and three longer (3.78 Å) La(1)-Hf(1) bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf(2) is bonded in a 9-coordinate geometry to three equivalent Ba(1), three equivalent La(1), and three equivalent Hf(1) atoms. All Hf(2)-Hf(1) bond lengths are 1.52 Å. In the second Hf site, Hf(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1), two equivalent La(1), one Hf(2), and two equivalent Hf(1) atoms. Both Hf(1)-Hf(1) bond lengths are 0.88 Å.