data_Ho2HfCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2HfCu
_chemical_formula_sum   'Ho2 Hf1 Cu1'
_cell_volume   91.77
_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
  Ho  Ho2  1  0.37  0.37  0.37  1.0
  Ho  Ho3  1  0.79  0.79  0.79  1.0
  Hf  Hf1  1  0.58  0.58  0.58  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Ho2HfCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ho2HfCu
_chemical_formula_sum   'Ho6 Hf3 Cu3'
_cell_volume   275.3
_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
  Ho  Ho0  3  0.0  0.0  0.21  1.0
  Ho  Ho1  3  0.0  0.0  0.63  1.0
  Hf  Hf2  3  0.0  0.0  0.42  1.0
  Cu  Cu3  3  0.0  0.0  0.0  1.0

Ho Ho Hf Cu
Ho2HfCu is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to four equivalent Hf(1) and three equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing HoHf4Cu3 trigonal pyramids. There is one shorter (2.60 Å) and three longer (3.30 Å) Ho(1)-Hf(1) bond lengths. All Ho(1)-Cu(1) bond lengths are 2.96 Å. In the second Ho site, Ho(2) is bonded in a 1-coordinate geometry to four equivalent Hf(1) and four equivalent Cu(1) atoms. There is one shorter (2.60 Å) and three longer (3.30 Å) Ho(2)-Hf(1) bond lengths. There is one shorter (2.60 Å) and three longer (3.30 Å) Ho(2)-Cu(1) bond lengths. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Ho(1), four equivalent Ho(2), and three equivalent Cu(1) atoms. All Hf(1)-Cu(1) bond lengths are 3.11 Å. Cu(1) is bonded in a 10-coordinate geometry to three equivalent Ho(1), four equivalent Ho(2), and three equivalent Hf(1) atoms.