data_YHf3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf3Fe
_chemical_formula_sum   'Y1 Hf3 Fe1'
_cell_volume   127.42
_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  Y0  1  0.52  0.52  0.52  1.0
  Hf  Hf1  1  0.52  0.0  0.52  1.0
  Hf  Hf2  1  0.52  0.52  0.0  1.0
  Hf  Hf3  1  0.0  0.52  0.52  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0

data_YHf3Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YHf3Fe
_chemical_formula_sum   'Y3 Hf9 Fe3'
_cell_volume   382.25
_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  0.52  1.0
  Hf  Hf1  9  0.17  0.34  0.34  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0

Y Hf Hf Hf Fe
Y Hf Hf Hf Fe 0 3 o o o 0 3 + o o 0 1 o o o 0 1 o + o 0 2 o o o 0 2 o o + 0 4 + + + 1 4 + o + 1 4 + o o 1 4 o o + 1 4 o o o 2 4 + + o 2 4 + o o 2 4 o + o 2 4 o o o 3 4 o + + 3 4 o + o 3 4 o o + 3 4 o o o 
YHf3Fe is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to six equivalent Hf(1) atoms to form YHf6 octahedra that share corners with six equivalent Y(1)Hf6 octahedra and faces with eight equivalent Fe(1)Hf12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.44 Å) and three longer (2.60 Å) Y(1)-Hf(1) bond lengths. Hf(1) is bonded in a 6-coordinate geometry to two equivalent Y(1) and four equivalent Fe(1) atoms. There are a spread of Hf(1)-Fe(1) bond distances ranging from 3.44-3.67 Å. Fe(1) is bonded to twelve equivalent Hf(1) atoms to form FeHf12 cuboctahedra that share corners with twelve equivalent Fe(1)Hf12 cuboctahedra, faces with six equivalent Fe(1)Hf12 cuboctahedra, and faces with eight equivalent Y(1)Hf6 octahedra.