data_LiMnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnBr
_chemical_formula_sum   'Li1 Mn1 Br1'
_cell_volume   63.51
_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  0.17  0.17  0.17  1.0
  Br  Br0  1  0.58  0.58  0.58  1.0

data_LiMnBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiMnBr
_chemical_formula_sum   'Li3 Mn3 Br3'
_cell_volume   190.54
_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  0.83  1.0
  Br  Br2  3  0.0  0.0  0.42  1.0

Li Mn Br
LiMnBr crystallizes in the trigonal R3m space group. Li(1) is bonded to one Mn(1) and three equivalent Br(1) atoms to form distorted LiMnBr3 tetrahedra that share corners with three equivalent Mn(1)LiBr3 tetrahedra, corners with six equivalent Li(1)MnBr3 tetrahedra, and edges with three equivalent Mn(1)LiBr3 tetrahedra. The Li(1)-Mn(1) bond length is 1.83 Å. All Li(1)-Br(1) bond lengths are 2.74 Å. Mn(1) is bonded to one Li(1) and three equivalent Br(1) atoms to form distorted MnLiBr3 tetrahedra that share corners with three equivalent Li(1)MnBr3 tetrahedra, corners with six equivalent Mn(1)LiBr3 tetrahedra, and edges with three equivalent Li(1)MnBr3 tetrahedra. All Mn(1)-Br(1) bond lengths are 2.74 Å. Br(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Mn(1) atoms.