data_CaHfIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfIr4
_chemical_formula_sum   'Ca1 Hf1 Ir4'
_cell_volume   104.38
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.87  0.87  0.87  1.0
  Ir  Ir2  1  0.8  0.8  0.67  1.0
  Ir  Ir3  1  0.8  0.67  0.8  1.0
  Ir  Ir4  1  0.67  0.8  0.8  1.0
  Ir  Ir5  1  0.67  0.67  0.67  1.0

data_CaHfIr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   12.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaHfIr4
_chemical_formula_sum   'Ca3 Hf3 Ir12'
_cell_volume   313.13
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.13  1.0
  Ir  Ir2  9  0.09  0.04  0.24  1.0
  Ir  Ir3  3  0.0  0.0  0.33  1.0

Ca Hf Ir Ir Ir Ir
CaHfIr4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 1-coordinate geometry to one Hf(1), three equivalent Ir(1), and three equivalent Ir(2) atoms. The Ca(1)-Hf(1) bond length is 1.70 Å. All Ca(1)-Ir(1) bond lengths are 2.91 Å. All Ca(1)-Ir(2) bond lengths are 3.05 Å. Hf(1) is bonded in a 4-coordinate geometry to one Ca(1), three equivalent Ir(1), and three equivalent Ir(2) atoms. All Hf(1)-Ir(1) bond lengths are 1.47 Å. All Hf(1)-Ir(2) bond lengths are 3.52 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Hf(1), and three equivalent Ir(1) atoms. All Ir(2)-Ir(1) bond lengths are 1.21 Å. In the second Ir site, Ir(1) is bonded in a 5-coordinate geometry to one Ca(1), one Hf(1), one Ir(2), and two equivalent Ir(1) atoms. Both Ir(1)-Ir(1) bond lengths are 0.70 Å.