data_HfAl4Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl4Cr
_chemical_formula_sum   'Hf1 Al4 Cr1'
_cell_volume   95.47
_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  0.81  0.81  0.81  1.0
  Al  Al0  1  0.72  0.72  0.53  1.0
  Al  Al1  1  0.72  0.53  0.72  1.0
  Al  Al2  1  0.53  0.72  0.72  1.0
  Al  Al3  1  0.53  0.53  0.53  1.0
  Cr  Cr4  1  0.0  0.0  0.0  1.0

data_HfAl4Cr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfAl4Cr
_chemical_formula_sum   'Hf3 Al12 Cr3'
_cell_volume   286.41
_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  0.19  1.0
  Al  Al1  9  0.13  0.06  0.34  1.0
  Al  Al2  3  0.0  0.0  0.47  1.0
  Cr  Cr3  3  0.0  0.0  0.0  1.0

Hf Al Al Al Al Cr
Hf Al Al Al Al Cr 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + + o 2 3 o o o 2 4 o o o 2 5 + o + 3 4 o o o 3 5 o + + 
HfCrAl4 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 7-coordinate geometry to one Cr(1), three equivalent Al(1), and three equivalent Al(2) atoms. The Hf(1)-Cr(1) bond length is 2.34 Å. All Hf(1)-Al(1) bond lengths are 2.02 Å. All Hf(1)-Al(2) bond lengths are 3.04 Å. Cr(1) is bonded in a trigonal pyramidal geometry to one Hf(1) and three equivalent Al(1) atoms. All Cr(1)-Al(1) bond lengths are 2.41 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Hf(1), one Cr(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 1.67 Å. Both Al(1)-Al(1) bond lengths are 0.97 Å. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Al(1) atoms.