data_NdFeSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdFeSn2
_chemical_formula_sum   'Nd1 Fe1 Sn2'
_cell_volume   88.45
_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  0.54  0.54  0.54  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.3  0.3  0.3  1.0
  Sn  Sn3  1  0.77  0.77  0.77  1.0

data_NdFeSn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdFeSn2
_chemical_formula_sum   'Nd3 Fe3 Sn6'
_cell_volume   265.36
_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  0.46  1.0
  Fe  Fe1  3  0.0  0.0  -0.0  1.0
  Sn  Sn2  3  0.0  0.0  0.23  1.0
  Sn  Sn3  3  0.0  0.0  0.7  1.0

Nd Fe Sn Sn
NdFeSn2 is Heusler structured and crystallizes in the trigonal R3m space group. Nd(1) is bonded in a 11-coordinate geometry to three equivalent Fe(1), four equivalent Sn(1), and four equivalent Sn(2) atoms. All Nd(1)-Fe(1) bond lengths are 3.30 Å. There is one shorter (2.84 Å) and three longer (3.14 Å) Nd(1)-Sn(1) bond lengths. There is one shorter (2.84 Å) and three longer (3.14 Å) Nd(1)-Sn(2) bond lengths. Fe(1) is bonded in a 10-coordinate geometry to three equivalent Nd(1), three equivalent Sn(1), and four equivalent Sn(2) atoms. All Fe(1)-Sn(1) bond lengths are 2.91 Å. There is one shorter (2.84 Å) and three longer (3.14 Å) Fe(1)-Sn(2) bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 7-coordinate geometry to four equivalent Nd(1) and three equivalent Fe(1) atoms. In the second Sn site, Sn(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Fe(1) atoms.