data_La4NbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4NbFe
_chemical_formula_sum   'La4 Nb1 Fe1'
_cell_volume   171.93
_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  La1  1  0.53  0.53  0.3  1.0
  La  La2  1  0.53  0.3  0.53  1.0
  La  La3  1  0.3  0.53  0.53  1.0
  La  La4  1  0.3  0.3  0.3  1.0
  Nb  Nb5  1  0.62  0.62  0.62  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_La4NbFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   15.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4NbFe
_chemical_formula_sum   'La12 Nb3 Fe3'
_cell_volume   515.78
_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  9  0.15  0.07  0.55  1.0
  La  La1  3  0.0  0.0  0.7  1.0
  Nb  Nb2  3  0.0  0.0  0.38  1.0
  Fe  Fe3  3  0.0  0.0  1.0  1.0

La La La La Nb Fe
La La La La Nb Fe 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 0 5 + + o 0 5 + o o 0 5 o + o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + o + 1 5 + o o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 o + + 2 5 o + o 2 5 o o + 3 5 + o o 3 5 o + o 3 5 o o + 4 5 + + o 4 5 + o + 4 5 o + + 
La4NbFe crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 2-coordinate geometry to one La(2), two equivalent La(1), two equivalent Nb(1), and two equivalent Fe(1) atoms. The La(1)-La(2) bond length is 2.42 Å. Both La(1)-La(1) bond lengths are 1.40 Å. There is one shorter (2.71 Å) and one longer (3.76 Å) La(1)-Nb(1) bond length. Both La(1)-Fe(1) bond lengths are 3.73 Å. In the second La site, La(2) is bonded in a distorted q6 geometry to three equivalent La(1), three equivalent Nb(1), and three equivalent Fe(1) atoms. All La(2)-Nb(1) bond lengths are 3.61 Å. All La(2)-Fe(1) bond lengths are 3.64 Å. Nb(1) is bonded to three equivalent La(2), six equivalent La(1), and three equivalent Fe(1) atoms to form distorted NbLa9Fe3 cuboctahedra that share corners with three equivalent Fe(1)La9Nb3 cuboctahedra, corners with six equivalent Nb(1)La9Fe3 cuboctahedra, edges with three equivalent Fe(1)La9Nb3 cuboctahedra, edges with six equivalent Nb(1)La9Fe3 cuboctahedra, and faces with three equivalent Fe(1)La9Nb3 cuboctahedra. All Nb(1)-Fe(1) bond lengths are 3.67 Å. Fe(1) is bonded to three equivalent La(2), six equivalent La(1), and three equivalent Nb(1) atoms to form distorted FeLa9Nb3 cuboctahedra that share corners with three equivalent Nb(1)La9Fe3 cuboctahedra, edges with three equivalent Nb(1)La9Fe3 cuboctahedra, faces with three equivalent Nb(1)La9Fe3 cuboctahedra, and faces with six equivalent Fe(1)La9Nb3 cuboctahedra.