data_La2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Ni
_chemical_formula_sum   'La8 Ni4'
_cell_volume   350.37
_cell_formula_units_Z   4
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  La0  1  0.34  0.34  0.34  1.0
  La  La1  1  0.71  0.71  0.71  1.0
  La  La2  1  0.86  0.19  0.71  1.0
  La  La3  1  0.19  0.86  0.34  1.0
  La  La4  1  0.71  0.86  0.19  1.0
  La  La5  1  0.34  0.19  0.86  1.0
  La  La6  1  0.19  0.71  0.86  1.0
  La  La7  1  0.86  0.34  0.19  1.0
  Ni  Ni8  1  0.0  0.0  0.0  1.0
  Ni  Ni9  1  0.52  0.52  0.0  1.0
  Ni  Ni10  1  0.52  0.0  0.52  1.0
  Ni  Ni11  1  0.0  0.52  0.52  1.0

data_La2Ni
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.97
_cell_length_b   9.97
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   La2Ni
_chemical_formula_sum   'La24 Ni12'
_cell_volume   1051.11
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  0.06  0.79  0.13  1.0
  La  La1  9  0.12  0.4  0.59  1.0
  La  La2  3  0.0  0.0  0.34  1.0
  La  La3  3  0.0  0.0  0.71  1.0
  Ni  Ni4  9  0.17  0.35  0.35  1.0
  Ni  Ni5  3  0.0  0.0  0.0  1.0

La La La La La La La La Ni Ni Ni Ni
La La La La La La La La Ni Ni Ni Ni 0 3 o - o 0 7 - o o 0 11 o o o 0 5 o o - 0 10 o o o 0 9 o o o 1 9 o o + 1 10 o + o 1 11 + o o 2 10 o o o 2 8 + o + 2 11 + o o 2 5 + o o 2 7 o o + 3 11 o o o 3 8 o + o 3 4 - o o 3 6 o o - 3 10 o + o 4 9 o o o 4 10 o + o 4 8 + + o 4 7 o + o 5 8 o o + 5 6 o - o 5 10 o o o 5 9 o o + 6 11 o o o 6 8 o + + 6 9 o o + 7 9 o o o 7 8 + o o 7 11 + o o 
La2Ni crystallizes in the trigonal R3 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a trigonal planar geometry to three equivalent Ni(2) atoms. All La(1)-Ni(2) bond lengths are 3.02 Å. In the second La site, La(2) is bonded in a distorted trigonal planar geometry to three equivalent Ni(2) atoms. All La(2)-Ni(2) bond lengths are 2.76 Å. In the third La site, La(3) is bonded in a distorted trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. The La(3)-Ni(1) bond length is 2.61 Å. There is one shorter (2.89 Å) and one longer (3.02 Å) La(3)-Ni(2) bond length. In the fourth La site, La(4) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. The La(4)-Ni(1) bond length is 2.89 Å. There is one shorter (2.89 Å) and one longer (3.02 Å) La(4)-Ni(2) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to three equivalent La(3) and three equivalent La(4) atoms. In the second Ni site, Ni(2) is bonded to one La(1), one La(2), two equivalent La(3), and two equivalent La(4) atoms to form distorted corner-sharing NiLa6 octahedra. The corner-sharing octahedral tilt angles range from 60-65°.