data_NdTm2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTm2Fe
_chemical_formula_sum   'Nd1 Tm2 Fe1'
_cell_volume   93.76
_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
  Nd  Nd1  1  0.61  0.61  0.61  1.0
  Tm  Tm2  1  0.41  0.41  0.41  1.0
  Tm  Tm3  1  0.8  0.8  0.8  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_NdTm2Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdTm2Fe
_chemical_formula_sum   'Nd3 Tm6 Fe3'
_cell_volume   281.29
_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
  Nd  Nd0  3  0.0  0.0  0.39  1.0
  Tm  Tm1  3  0.0  0.0  0.2  1.0
  Tm  Tm2  3  0.0  0.0  0.59  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0

Nd Tm Tm Fe
Nd Tm Tm Fe 0 1 o o o 0 1 o + o 0 1 + o o 0 1 o o + 0 3 o + + 0 3 + o + 0 3 + + o 0 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + + + 2 3 + + o 2 3 o + + 2 3 + o + 
Tm2NdFe crystallizes in the trigonal R3m space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one Nd(1) and three equivalent Fe(1) atoms to form distorted corner-sharing TmNdFe3 tetrahedra. The Tm(1)-Nd(1) bond length is 2.46 Å. All Tm(1)-Fe(1) bond lengths are 3.09 Å. In the second Tm site, Tm(2) is bonded in a distorted linear geometry to one Nd(1) and one Fe(1) atom. The Tm(2)-Nd(1) bond length is 2.46 Å. The Tm(2)-Fe(1) bond length is 2.46 Å. Nd(1) is bonded in a 5-coordinate geometry to one Tm(1), one Tm(2), and three equivalent Fe(1) atoms. All Nd(1)-Fe(1) bond lengths are 3.04 Å. Fe(1) is bonded in a 1-coordinate geometry to one Tm(2), three equivalent Tm(1), and three equivalent Nd(1) atoms.