data_LiMn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83
_cell_length_b   8.83
_cell_length_c   8.83
_cell_angle_alpha   16.94
_cell_angle_beta   16.94
_cell_angle_gamma   16.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2Ni
_chemical_formula_sum   'Li1 Mn2 Ni1'
_cell_volume   50.99
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.38  1.0
  Mn  Mn2  1  0.0  0.0  0.72  1.0
  Ni  Ni3  1  0.0  0.0  0.05  1.0

data_LiMn2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   2.6
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   99.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiMn2Ni
_chemical_formula_sum   'Li2 Mn4 Ni2'
_cell_volume   101.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  -0.0  0.0  0.62  1.0
  Mn  Mn2  2  -0.0  0.0  0.28  1.0
  Ni  Ni3  2  -0.0  0.0  0.95  1.0

Li Mn Mn Ni
LiMn2Ni crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to one Mn(2) and one Ni(1) atom. The Li(1)-Mn(2) bond length is 2.45 Å. The Li(1)-Ni(1) bond length is 0.45 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one Mn(2), six equivalent Mn(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing MnMn7Ni hexagonal bipyramids. The Mn(1)-Mn(2) bond length is 3.04 Å. All Mn(1)-Mn(1) bond lengths are 2.60 Å. The Mn(1)-Ni(1) bond length is 2.89 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Li(1) and one Mn(1) atom. Ni(1) is bonded in a single-bond geometry to one Li(1) and one Mn(1) atom.