data_Li4MnCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4MnCo
_chemical_formula_sum   'Li4 Mn1 Co1'
_cell_volume   79.73
_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  Li1  1  0.27  0.56  0.27  1.0
  Li  Li2  1  0.56  0.27  0.27  1.0
  Li  Li3  1  0.56  0.56  0.56  1.0
  Li  Li4  1  0.27  0.27  0.56  1.0
  Mn  Mn5  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.12  0.12  0.12  1.0

data_Li4MnCo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4MnCo
_chemical_formula_sum   'Li12 Mn3 Co3'
_cell_volume   239.18
_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
  Li  Li0  9  0.1  0.2  0.63  1.0
  Li  Li1  3  0.0  0.0  0.44  1.0
  Mn  Mn2  3  0.0  0.0  0.0  1.0
  Co  Co3  3  0.0  0.0  0.88  1.0

Li Li Li Li Mn Co
Li Li Li Li Mn Co 0 3 o o o 0 1 o o o 0 2 o o o 0 2 o o - 0 2 - o o 1 3 o o o 1 2 o o o 1 2 o o - 1 2 o - o 2 3 o o o 2 3 o + o 2 3 + o o 2 5 o o + 2 5 o + o 2 5 + o o 2 4 o + + 2 4 + o + 2 4 + + o 4 5 o o o 
Li4MnCo crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), three equivalent Li(2), one Mn(1), and one Co(1) atom. Both Li(1)-Li(1) bond lengths are 1.44 Å. There is one shorter (2.49 Å) and two longer (2.95 Å) Li(1)-Li(2) bond lengths. The Li(1)-Mn(1) bond length is 2.00 Å. The Li(1)-Co(1) bond length is 2.24 Å. In the second Li site, Li(2) is bonded in a 15-coordinate geometry to nine equivalent Li(1), three equivalent Mn(1), and three equivalent Co(1) atoms. All Li(2)-Mn(1) bond lengths are 3.04 Å. All Li(2)-Co(1) bond lengths are 3.06 Å. Mn(1) is bonded in a 4-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and one Co(1) atom. The Mn(1)-Co(1) bond length is 1.47 Å. Co(1) is bonded in a distorted single-bond geometry to three equivalent Li(1), three equivalent Li(2), and one Mn(1) atom.