data_YHfFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHfFe2
_chemical_formula_sum   'Y1 Hf1 Fe2'
_cell_volume   65.38
_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
  Y  Y3  1  0.2  0.2  0.2  1.0
  Hf  Hf2  1  0.8  0.8  0.8  1.0
  Fe  Fe0  1  0.6  0.6  0.6  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_YHfFe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YHfFe2
_chemical_formula_sum   'Y3 Hf3 Fe6'
_cell_volume   196.13
_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
  Y  Y0  3  0.0  0.0  0.8  1.0
  Hf  Hf1  3  0.0  0.0  0.2  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Fe  Fe3  3  0.0  0.0  0.4  1.0

Y Hf Fe Fe
Y Hf Fe Fe 0 3 o o o 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 2 o o o 1 2 o + o 1 2 + o o 1 2 o o + 1 3 + + + 2 3 o + + 2 3 + o + 2 3 + + o 
YHfFe2 crystallizes in the trigonal R3m space group. Y(1) is bonded in a 1-coordinate geometry to one Fe(2) and three equivalent Fe(1) atoms. The Y(1)-Fe(2) bond length is 2.19 Å. All Y(1)-Fe(1) bond lengths are 2.72 Å. Hf(1) is bonded in a distorted linear geometry to one Fe(1) and one Fe(2) atom. The Hf(1)-Fe(1) bond length is 2.19 Å. The Hf(1)-Fe(2) bond length is 2.26 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to three equivalent Y(1) and one Hf(1) atom. In the second Fe site, Fe(2) is bonded in a linear geometry to one Y(1) and one Hf(1) atom.