data_Li3Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   58.97
_cell_angle_beta   58.97
_cell_angle_gamma   58.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn3O8
_chemical_formula_sum   'Li3 Mn3 O8'
_cell_volume   141.74
_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  0.52  1.0
  Li  Li1  1  0.0  0.0  0.04  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.45  0.84  0.43  1.0
  Mn  Mn4  1  0.55  0.84  0.43  1.0
  Mn  Mn5  1  0.0  0.32  0.43  1.0
  O  O6  1  0.0  0.0  0.09  1.0
  O  O7  1  0.0  0.82  0.3  1.0
  O  O8  1  0.57  0.09  0.3  1.0
  O  O9  1  0.43  0.09  0.3  1.0
  O  O10  1  0.57  0.91  0.26  1.0
  O  O11  1  0.0  0.18  0.26  1.0
  O  O12  1  0.43  0.91  0.26  1.0
  O  O13  1  0.0  0.0  0.47  1.0

data_Li3Mn3O8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.9
_cell_angle_alpha   60.51
_cell_angle_beta   60.51
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn3O8
_chemical_formula_sum   'Li3 Mn3 O8'
_cell_volume   141.74
_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
  Li  Li1  1  0.0  0.48  0.52  1.0
  Li  Li2  1  0.0  0.96  0.04  1.0
  Mn  Mn3  1  0.16  0.57  0.72  1.0
  Mn  Mn4  1  0.16  0.57  0.81  1.0
  Mn  Mn5  1  0.68  0.57  0.75  1.0
  O  O6  1  0.0  0.53  0.47  1.0
  O  O7  1  0.0  0.91  0.09  1.0
  O  O8  1  0.09  0.74  0.59  1.0
  O  O9  1  0.09  0.74  0.74  1.0
  O  O10  1  0.18  0.7  0.12  1.0
  O  O11  1  0.82  0.74  0.44  1.0
  O  O12  1  0.91  0.7  0.82  1.0
  O  O13  1  0.91  0.7  0.97  1.0

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