data_TbLu2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbLu2Fe
_chemical_formula_sum   'Tb1 Lu2 Fe1'
_cell_volume   90.89
_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
  Tb  Tb3  1  0.57  0.57  0.57  1.0
  Lu  Lu1  1  0.35  0.35  0.35  1.0
  Lu  Lu2  1  0.78  0.78  0.78  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_TbLu2Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TbLu2Fe
_chemical_formula_sum   'Tb3 Lu6 Fe3'
_cell_volume   272.68
_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
  Tb  Tb0  3  0.0  0.0  0.43  1.0
  Lu  Lu1  3  0.0  0.0  0.22  1.0
  Lu  Lu2  3  0.0  0.0  0.65  1.0
  Fe  Fe3  3  0.0  0.0  -0.0  1.0

Tb Lu Lu Fe
Lu2TbFe 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 to four equivalent Tb(1) and three equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing LuTb4Fe3 trigonal pyramids. There is one shorter (2.67 Å) and three longer (3.26 Å) Lu(1)-Tb(1) bond lengths. All Lu(1)-Fe(1) bond lengths are 2.92 Å. In the second Lu site, Lu(2) is bonded in a 2-coordinate geometry to four equivalent Tb(1) and four equivalent Fe(1) atoms. There is one shorter (2.67 Å) and three longer (3.26 Å) Lu(2)-Tb(1) bond lengths. There is one shorter (2.67 Å) and three longer (3.26 Å) Lu(2)-Fe(1) bond lengths. Tb(1) is bonded in a 11-coordinate geometry to four equivalent Lu(1), four equivalent Lu(2), and three equivalent Fe(1) atoms. All Tb(1)-Fe(1) bond lengths are 3.16 Å. Fe(1) is bonded in a 10-coordinate geometry to three equivalent Lu(1), four equivalent Lu(2), and three equivalent Tb(1) atoms.