data_[Li2Mn6O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2609]
_cell_length_b [6.1225]
_cell_length_c [6.2313]
_cell_angle_alpha [61.4238]
_cell_angle_beta [76.2516]
_cell_angle_gamma [74.5493]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMn3O4]
_chemical_formula_sum '[Li2 Mn6 O8]'
_cell_volume [168.4458]
_cell_formula_units_Z [2]
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  2  0.0143  0.2294  0.7611  1.0
  Mn  Mn1  2  0.0069  0.7467  0.7533  1.0
  Mn  Mn2  1  0.5000  0.0000  0.0000  1.0
  Mn  Mn3  1  0.5000  0.0000  0.5000  1.0
  Mn  Mn4  1  0.5000  0.5000  0.0000  1.0
  Mn  Mn5  1  0.5000  0.5000  0.5000  1.0
  O  O6  2  0.2472  0.3554  0.8841  1.0
  O  O7  2  0.2578  0.8803  0.3901  1.0
  O  O8  2  0.2599  0.8772  0.8895  1.0
  O  O9  2  0.2724  0.3384  0.3850  1.0
]