data_Li4TiMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.65
_cell_length_c   6.58
_cell_angle_alpha   88.36
_cell_angle_beta   88.93
_cell_angle_gamma   89.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4TiMn3O8
_chemical_formula_sum   'Li4 Ti1 Mn3 O8'
_cell_volume   191.23
_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  0.22  0.26  0.47  1.0
  Li  Li1  1  0.7  0.46  0.76  1.0
  Li  Li2  1  0.18  0.36  0.83  1.0
  Li  Li3  1  0.62  0.61  0.09  1.0
  Ti  Ti4  1  0.6  0.51  0.82  1.0
  Mn  Mn5  1  0.29  0.34  0.7  1.0
  Mn  Mn6  1  0.63  0.36  0.47  1.0
  Mn  Mn7  1  0.24  0.44  0.14  1.0
  O  O8  1  0.21  0.43  0.9  1.0
  O  O9  1  0.1  0.33  0.36  1.0
  O  O10  1  0.77  0.41  0.66  1.0
  O  O11  1  0.66  0.24  0.56  1.0
  O  O12  1  0.92  0.54  0.19  1.0
  O  O13  1  0.05  0.25  0.83  1.0
  O  O14  1  0.62  0.69  0.04  1.0
  O  O15  1  0.44  0.46  0.81  1.0

data_Li4TiMn3O8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.15
_cell_length_b   5.65
_cell_length_c   6.58
_cell_angle_alpha   88.36
_cell_angle_beta   88.93
_cell_angle_gamma   89.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4TiMn3O8
_chemical_formula_sum   'Li4 Ti1 Mn3 O8'
_cell_volume   191.23
_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  0.18  0.36  0.83  1.0
  Li  Li1  1  0.22  0.26  0.47  1.0
  Li  Li2  1  0.62  0.61  0.09  1.0
  Li  Li3  1  0.7  0.46  0.76  1.0
  Ti  Ti4  1  0.6  0.51  0.82  1.0
  Mn  Mn5  1  0.24  0.44  0.14  1.0
  Mn  Mn6  1  0.29  0.34  0.7  1.0
  Mn  Mn7  1  0.63  0.36  0.47  1.0
  O  O8  1  0.05  0.25  0.83  1.0
  O  O9  1  0.1  0.33  0.36  1.0
  O  O10  1  0.21  0.43  0.9  1.0
  O  O11  1  0.44  0.46  0.81  1.0
  O  O12  1  0.62  0.69  0.04  1.0
  O  O13  1  0.66  0.24  0.56  1.0
  O  O14  1  0.77  0.41  0.66  1.0
  O  O15  1  0.92  0.54  0.19  1.0

Li Li Li Li Ti Mn Mn Mn O O O O O O O O
Li Li Li Li Ti Mn Mn Mn O O O O O O O O 0 9 o o o 1 4 o o o 1 10 o o o 2 8 o o o 2 5 o o o 2 13 o o o 3 14 o o o 3 12 o o o 4 15 o o o 6 11 o o o 7 8 o o - 7 9 o o o 7 12 - o o 9 12 - o o 12 14 o o o 