data_BaHfTiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfTiIr
_chemical_formula_sum   'Ba1 Hf1 Ti1 Ir1'
_cell_volume   82.15
_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  0.18  0.18  0.18  1.0
  Hf  Hf1  1  0.45  0.45  0.45  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.73  0.73  0.73  1.0

data_BaHfTiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHfTiIr
_chemical_formula_sum   'Ba3 Hf3 Ti3 Ir3'
_cell_volume   246.44
_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  0.82  1.0
  Hf  Hf1  3  0.0  0.0  0.55  1.0
  Ti  Ti2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.27  1.0

Ba Hf Ti Ir
Ba Hf Ti Ir 0 2 o o o 0 1 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - 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 o - - 2 3 - o - 2 3 - - o 2 3 - - - 
BaHfTiIr crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted single-bond geometry to four equivalent Hf(1), one Ti(1), and three equivalent Ir(1) atoms. There are three shorter (2.90 Å) and one longer (3.29 Å) Ba(1)-Hf(1) bond length. The Ba(1)-Ti(1) bond length is 2.10 Å. All Ba(1)-Ir(1) bond lengths are 3.14 Å. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), three equivalent Ti(1), and four equivalent Ir(1) atoms. All Hf(1)-Ti(1) bond lengths are 3.14 Å. There are three shorter (2.90 Å) and one longer (3.29 Å) Hf(1)-Ir(1) bond length. Ti(1) is bonded in a distorted single-bond geometry to one Ba(1), three equivalent Hf(1), and four equivalent Ir(1) atoms. There are three shorter (2.90 Å) and one longer (3.29 Å) Ti(1)-Ir(1) bond length. Ir(1) is bonded in a 11-coordinate geometry to three equivalent Ba(1), four equivalent Hf(1), and four equivalent Ti(1) atoms.