data_LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn4O8
_chemical_formula_sum   'Li1 Mn4 O8'
_cell_volume   145.79
_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  0.14  0.14  0.21  1.0
  Mn  Mn2  1  0.14  0.21  0.14  1.0
  Mn  Mn3  1  0.21  0.14  0.14  1.0
  Mn  Mn4  1  0.21  0.21  0.21  1.0
  O  O5  1  0.09  0.09  0.26  1.0
  O  O6  1  0.09  0.26  0.09  1.0
  O  O7  1  0.26  0.09  0.09  1.0
  O  O8  1  0.26  0.26  0.26  1.0
  O  O9  1  0.2  0.2  0.2  1.0
  O  O10  1  0.34  0.2  0.34  1.0
  O  O11  1  0.2  0.34  0.34  1.0
  O  O12  1  0.34  0.34  0.2  1.0

data_LiMn4O8
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   14.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiMn4O8
_chemical_formula_sum   'Li3 Mn12 O24'
_cell_volume   437.38
_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  9  0.02  0.05  0.83  1.0
  Mn  Mn2  3  0.0  0.0  0.79  1.0
  O  O3  9  0.06  0.11  0.85  1.0
  O  O4  9  0.09  0.05  0.71  1.0
  O  O5  3  0.0  0.0  0.74  1.0
  O  O6  3  0.0  0.0  0.8  1.0

Li Mn Mn Mn Mn O O O O O O O O
Li Mn Mn Mn Mn O O O O O O O O 0 7 o o o 0 6 o o o 0 5 o o o 0 3 o o o 0 2 o o o 0 1 o o o 1 5 o o o 1 3 o o o 1 2 o o o 2 6 o o o 2 3 o o o 3 7 o o o 4 9 o o o 4 8 o o o 8 11 o o o 8 10 o o o 8 12 o o o 