data_Lu2TaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2TaFe
_chemical_formula_sum   'Lu2 Ta1 Fe1'
_cell_volume   79.76
_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
  Lu  Lu1  1  0.12  0.12  0.12  1.0
  Lu  Lu2  1  0.71  0.71  0.71  1.0
  Ta  Ta3  1  0.42  0.42  0.42  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Lu2TaFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Lu2TaFe
_chemical_formula_sum   'Lu6 Ta3 Fe3'
_cell_volume   239.27
_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
  Lu  Lu0  3  0.0  0.0  0.29  1.0
  Lu  Lu1  3  0.0  0.0  0.88  1.0
  Ta  Ta2  3  0.0  0.0  0.58  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0

Lu Lu Ta Fe
Lu2TaFe is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a single-bond geometry to four equivalent Ta(1) and one Fe(1) atom. There are three shorter (2.83 Å) and one longer (3.45 Å) Lu(1)-Ta(1) bond length. The Lu(1)-Fe(1) bond length is 1.48 Å. In the second Lu site, Lu(2) is bonded in a 8-coordinate geometry to four equivalent Ta(1) and four equivalent Fe(1) atoms. There are three shorter (2.83 Å) and one longer (3.45 Å) Lu(2)-Ta(1) bond length. There are three shorter (2.83 Å) and one longer (3.45 Å) Lu(2)-Fe(1) bond length. Ta(1) is bonded in a 11-coordinate geometry to four equivalent Lu(1), four equivalent Lu(2), and three equivalent Fe(1) atoms. All Ta(1)-Fe(1) bond lengths are 2.96 Å. Fe(1) is bonded in a single-bond geometry to one Lu(1), four equivalent Lu(2), and three equivalent Ta(1) atoms.