data_HfFeCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFeCu4
_chemical_formula_sum   'Hf1 Fe1 Cu4'
_cell_volume   80.21
_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  Hf5  1  0.71  0.71  0.71  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.56  0.56  0.28  1.0
  Cu  Cu1  1  0.56  0.28  0.56  1.0
  Cu  Cu2  1  0.28  0.56  0.56  1.0
  Cu  Cu3  1  0.28  0.28  0.28  1.0

data_HfFeCu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfFeCu4
_chemical_formula_sum   'Hf3 Fe3 Cu12'
_cell_volume   240.64
_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  0.29  1.0
  Fe  Fe1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  9  0.19  0.09  0.53  1.0
  Cu  Cu3  3  0.0  0.0  0.72  1.0

Hf Fe Cu Cu Cu Cu
Hf Fe Cu Cu Cu Cu 0 2 o o + 0 4 + o o 0 3 o + o 0 1 + + + 0 1 + + o 0 1 + o + 0 1 o + + 0 5 + o o 0 5 o + o 0 5 o o + 1 2 - - o 1 2 - o o 1 2 o - o 1 3 - o - 1 3 - o o 1 3 o o - 1 5 - o o 1 5 o - o 1 5 o o - 1 5 o o o 1 4 o - - 1 4 o - o 1 4 o o - 2 3 o o o 2 4 o o o 2 5 + o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o + 3 5 o o o 4 5 o + o 4 5 o o + 4 5 o o o 
HfFeCu4 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 3-coordinate geometry to four equivalent Fe(1), three equivalent Cu(1), and three equivalent Cu(2) atoms. There are three shorter (2.84 Å) and one longer (3.42 Å) Hf(1)-Fe(1) bond length. All Hf(1)-Cu(1) bond lengths are 2.28 Å. All Hf(1)-Cu(2) bond lengths are 3.02 Å. Fe(1) is bonded in a 17-coordinate geometry to four equivalent Hf(1), four equivalent Cu(2), and nine equivalent Cu(1) atoms. There are three shorter (2.86 Å) and one longer (3.35 Å) Fe(1)-Cu(2) bond length. There are six shorter (2.98 Å) and three longer (3.08 Å) Fe(1)-Cu(1) bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a 16-coordinate geometry to three equivalent Hf(1), four equivalent Fe(1), and nine equivalent Cu(1) atoms. There are three shorter (2.36 Å) and six longer (3.03 Å) Cu(2)-Cu(1) bond lengths. In the second Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Hf(1), three equivalent Fe(1), two equivalent Cu(1), and three equivalent Cu(2) atoms. Both Cu(1)-Cu(1) bond lengths are 1.36 Å.