data_LaFe4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe4Ni
_chemical_formula_sum   'La1 Fe4 Ni1'
_cell_volume   89.96
_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  La4  1  0.33  0.33  0.33  1.0
  Fe  Fe0  1  0.45  0.45  0.66  1.0
  Fe  Fe1  1  0.45  0.66  0.45  1.0
  Fe  Fe2  1  0.66  0.45  0.45  1.0
  Fe  Fe3  1  0.66  0.66  0.66  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0

data_LaFe4Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaFe4Ni
_chemical_formula_sum   'La3 Fe12 Ni3'
_cell_volume   269.88
_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  3  0.0  0.0  0.67  1.0
  Fe  Fe1  9  0.07  0.14  0.48  1.0
  Fe  Fe2  3  0.0  0.0  0.34  1.0
  Ni  Ni3  3  0.0  0.0  -0.0  1.0

La Fe Fe Fe Fe Ni
La Fe Fe Fe Fe Ni 0 2 o - o 0 2 o o o 0 5 o o + 0 5 o + o 0 5 + o o 0 3 - o o 0 3 o o o 0 4 - o o 0 4 o - o 0 4 o o - 0 1 o o - 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 + o + 1 5 o + + 1 5 o o + 2 3 o o o 2 4 o o o 2 5 + + o 2 5 o + + 2 5 o + o 3 4 o o o 3 5 + + o 3 5 + o + 3 5 + o o 4 5 + + o 4 5 + o + 4 5 o + + 
LaFe4Ni crystallizes in the trigonal R3m space group. La(1) is bonded to three equivalent Fe(2), six equivalent Fe(1), and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing LaFe9Ni3 cuboctahedra. All La(1)-Fe(2) bond lengths are 2.91 Å. There are three shorter (2.39 Å) and three longer (2.93 Å) La(1)-Fe(1) bond lengths. All La(1)-Ni(1) bond lengths are 2.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to two equivalent La(1), one Fe(2), and two equivalent Fe(1) atoms. The Fe(1)-Fe(2) bond length is 1.77 Å. Both Fe(1)-Fe(1) bond lengths are 1.02 Å. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent La(1), three equivalent Fe(1), and three equivalent Ni(1) atoms. All Fe(2)-Ni(1) bond lengths are 2.91 Å. Ni(1) is bonded in a 3-coordinate geometry to three equivalent La(1) and three equivalent Fe(2) atoms.