data_BaHf2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Ir
_chemical_formula_sum   'Ba1 Hf2 Ir1'
_cell_volume   92.88
_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
  Hf  Hf1  1  0.59  0.59  0.59  1.0
  Hf  Hf2  1  0.8  0.8  0.8  1.0
  Ir  Ir3  1  0.39  0.39  0.39  1.0

data_BaHf2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHf2Ir
_chemical_formula_sum   'Ba3 Hf6 Ir3'
_cell_volume   278.65
_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
  Hf  Hf1  3  0.0  0.0  0.2  1.0
  Hf  Hf2  3  0.0  0.0  0.41  1.0
  Ir  Ir3  3  0.0  0.0  0.61  1.0

Ba Hf Hf Ir
Ba Hf Hf Ir 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 3 o + o 1 3 + o o 1 3 o o + 1 2 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
BaHf2Ir crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 10-coordinate geometry to three equivalent Hf(1), four equivalent Hf(2), and three equivalent Ir(1) atoms. All Ba(1)-Hf(1) bond lengths are 3.07 Å. There is one shorter (2.52 Å) and three longer (3.36 Å) Ba(1)-Hf(2) bond lengths. All Ba(1)-Ir(1) bond lengths are 3.02 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and four equivalent Ir(1) atoms. There is one shorter (2.52 Å) and three longer (3.36 Å) Hf(1)-Ir(1) bond lengths. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and three equivalent Ir(1) atoms. All Hf(2)-Ir(1) bond lengths are 3.07 Å. Ir(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), three equivalent Hf(2), and four equivalent Hf(1) atoms.