data_LiMn2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   3.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2Cr
_chemical_formula_sum   'Li1 Mn2 Cr1'
_cell_volume   43.19
_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  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.39  0.39  0.39  1.0
  Mn  Mn3  1  0.18  0.18  0.18  1.0
  Cr  Cr0  1  0.78  0.78  0.78  1.0

data_LiMn2Cr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiMn2Cr
_chemical_formula_sum   'Li3 Mn6 Cr3'
_cell_volume   129.56
_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  3  0.0  0.0  0.0  1.0
  Mn  Mn1  3  0.0  0.0  0.61  1.0
  Mn  Mn2  3  0.0  0.0  0.82  1.0
  Cr  Cr3  3  0.0  0.0  0.22  1.0

Li Mn Mn Cr
Li Mn Mn Cr 0 3 - - - 0 3 - o - 0 3 o - - 0 3 - - o 0 2 o o o 0 1 o o - 0 1 o - o 0 1 - o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o - - 2 3 - o - 2 3 - - o 
LiCrMn2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 2-coordinate geometry to one Cr(1), one Mn(2), and three equivalent Mn(1) atoms. The Li(1)-Cr(1) bond length is 2.08 Å. The Li(1)-Mn(2) bond length is 1.71 Å. All Li(1)-Mn(1) bond lengths are 2.34 Å. Cr(1) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent Mn(1) atoms. All Cr(1)-Mn(1) bond lengths are 2.34 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Cr(1), and one Mn(2) atom. The Mn(1)-Mn(2) bond length is 2.08 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one Li(1) and one Mn(1) atom.