data_LaHfFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHfFe
_chemical_formula_sum   'La1 Hf1 Fe1'
_cell_volume   70.36
_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
  La  La2  1  0.64  0.64  0.64  1.0
  Hf  Hf1  1  0.28  0.28  0.28  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_LaHfFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   11.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaHfFe
_chemical_formula_sum   'La3 Hf3 Fe3'
_cell_volume   211.09
_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
  La  La0  3  0.0  0.0  0.36  1.0
  Hf  Hf1  3  0.0  0.0  0.72  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0

La Hf Fe
La Hf Fe 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 
LaHfFe crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted hexagonal planar geometry to three equivalent Hf(1) and three equivalent Fe(1) atoms. All La(1)-Hf(1) bond lengths are 2.69 Å. All La(1)-Fe(1) bond lengths are 2.69 Å. Hf(1) is bonded to three equivalent La(1) and four equivalent Fe(1) atoms to form distorted HfLa3Fe4 hexagonal pyramids that share corners with three equivalent Fe(1)La3Hf4 hexagonal pyramids, corners with six equivalent Hf(1)La3Fe4 hexagonal pyramids, edges with three equivalent Fe(1)La3Hf4 hexagonal pyramids, and edges with six equivalent Hf(1)La3Fe4 hexagonal pyramids. There are three shorter (2.75 Å) and one longer (3.14 Å) Hf(1)-Fe(1) bond length. Fe(1) is bonded to three equivalent La(1) and four equivalent Hf(1) atoms to form distorted FeLa3Hf4 hexagonal pyramids that share corners with three equivalent Hf(1)La3Fe4 hexagonal pyramids, corners with six equivalent Fe(1)La3Hf4 hexagonal pyramids, edges with three equivalent Hf(1)La3Fe4 hexagonal pyramids, and edges with six equivalent Fe(1)La3Hf4 hexagonal pyramids.