data_HfIn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIn2Fe
_chemical_formula_sum   'Hf1 In2 Fe1'
_cell_volume   73.73
_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  0.33  0.33  0.33  1.0
  In  In2  1  0.99  0.99  0.99  1.0
  In  In3  1  0.66  0.66  0.66  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_HfIn2Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   11.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfIn2Fe
_chemical_formula_sum   'Hf3 In6 Fe3'
_cell_volume   221.19
_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  0.67  1.0
  In  In1  3  0.0  0.0  0.01  1.0
  In  In2  3  0.0  0.0  0.34  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0

Hf In In Fe
Hf In In Fe 0 3 o o + 0 3 o + o 0 3 + o o 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 + + + 1 2 + o o 1 2 o + o 1 2 o o + 2 3 o + + 2 3 + o + 2 3 + + o 
HfFeIn2 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Fe(1), three equivalent In(1), and four equivalent In(2) atoms. There are three shorter (2.72 Å) and one longer (3.78 Å) Hf(1)-Fe(1) bond length. All Hf(1)-In(1) bond lengths are 2.72 Å. There are three shorter (2.72 Å) and one longer (3.87 Å) Hf(1)-In(2) bond length. Fe(1) is bonded in a single-bond geometry to four equivalent Hf(1) and one In(1) atom. The Fe(1)-In(1) bond length is 0.09 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a single-bond geometry to three equivalent Hf(1) and one Fe(1) atom. In the second In site, In(2) is bonded in a distorted trigonal planar geometry to four equivalent Hf(1) atoms.