data_Hf2CrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrIr
_chemical_formula_sum   'Hf2 Cr1 Ir1'
_cell_volume   67.53
_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
  Hf  Hf1  1  0.85  0.85  0.85  1.0
  Hf  Hf2  1  0.62  0.62  0.62  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.23  0.23  0.23  1.0

data_Hf2CrIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   11.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf2CrIr
_chemical_formula_sum   'Hf6 Cr3 Ir3'
_cell_volume   202.6
_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
  Hf  Hf0  3  0.0  0.0  0.15  1.0
  Hf  Hf1  3  0.0  0.0  0.38  1.0
  Cr  Cr2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.77  1.0

Hf Hf Cr Ir
Hf2CrIr crystallizes in the trigonal R3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Hf(2), one Cr(1), and three equivalent Ir(1) atoms. The Hf(1)-Hf(2) bond length is 2.60 Å. The Hf(1)-Cr(1) bond length is 1.70 Å. All Hf(1)-Ir(1) bond lengths are 2.70 Å. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to one Hf(1), three equivalent Cr(1), and three equivalent Ir(1) atoms. All Hf(2)-Cr(1) bond lengths are 2.70 Å. All Hf(2)-Ir(1) bond lengths are 2.70 Å. Cr(1) is bonded in a distorted single-bond geometry to one Hf(1), three equivalent Hf(2), and four equivalent Ir(1) atoms. There is one shorter (2.60 Å) and three longer (2.87 Å) Cr(1)-Ir(1) bond lengths. Ir(1) is bonded in a 10-coordinate geometry to three equivalent Hf(1), three equivalent Hf(2), and four equivalent Cr(1) atoms.