data_LaFeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFeNi2
_chemical_formula_sum   'La1 Fe1 Ni2'
_cell_volume   64.14
_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  0.59  0.59  0.59  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.18  0.18  0.18  1.0
  Ni  Ni3  1  0.77  0.77  0.77  1.0

data_LaFeNi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   11.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaFeNi2
_chemical_formula_sum   'La3 Fe3 Ni6'
_cell_volume   192.41
_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  0.41  1.0
  Fe  Fe1  3  0.0  0.0  0.0  1.0
  Ni  Ni2  3  0.0  0.0  0.23  1.0
  Ni  Ni3  3  0.0  0.0  0.82  1.0

La Fe Ni Ni
LaFeNi2 crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted single-bond geometry to three equivalent Fe(1), one Ni(2), and three equivalent Ni(1) atoms. All La(1)-Fe(1) bond lengths are 2.73 Å. The La(1)-Ni(2) bond length is 1.95 Å. All La(1)-Ni(1) bond lengths are 2.73 Å. Fe(1) is bonded in a 5-coordinate geometry to three equivalent La(1), one Ni(1), and one Ni(2) atom. The Fe(1)-Ni(1) bond length is 1.95 Å. The Fe(1)-Ni(2) bond length is 2.58 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent La(1) and one Fe(1) atom to form distorted corner-sharing NiLa3Fe tetrahedra. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one La(1) and one Fe(1) atom.