data_[Li8Mn12O24]
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 [P1]
_cell_length_a [5.7524]
_cell_length_b [7.2857]
_cell_length_c [10.4682]
_cell_angle_alpha [95.6003]
_cell_angle_beta [92.9955]
_cell_angle_gamma [91.5213]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mn3O6]
_chemical_formula_sum '[Li8 Mn12 O24]'
_cell_volume [435.8174]
_cell_formula_units_Z [4]
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  0.1173  0.0291  0.6192  1
  Li  Li1  1  0.1245  0.0151  0.1243  1
  Li  Li2  1  0.1266  0.3081  0.3005  1
  Li  Li3  1  0.3594  0.0258  0.8539  1
  Li  Li4  1  0.8756  0.3525  0.5372  1
  Li  Li5  1  0.8776  0.6430  0.2173  1
  Li  Li6  1  0.8805  0.6446  0.7188  1
  Li  Li7  1  0.8808  0.3506  0.0270  1
  Mn  Mn8  1  0.1131  0.6659  0.9600  1
  Mn  Mn9  1  0.1180  0.6673  0.4604  1
  Mn  Mn10  1  0.3637  0.3266  0.5373  1
  Mn  Mn11  1  0.3651  0.3356  0.0320  1
  Mn  Mn12  1  0.3820  0.6657  0.7212  1
  Mn  Mn13  1  0.3833  0.6711  0.2228  1
  Mn  Mn14  1  0.6177  0.9912  0.6124  1
  Mn  Mn15  1  0.6178  0.9911  0.1178  1
  Mn  Mn16  1  0.6303  0.3372  0.2976  1
  Mn  Mn17  1  0.6338  0.3417  0.7958  1
  Mn  Mn18  1  0.8776  0.0036  0.8741  1
  Mn  Mn19  1  0.8799  0.9962  0.3753  1
  O  O20  1  0.1069  0.1755  0.4655  1
  O  O21  1  0.1247  0.1594  0.9672  1
  O  O22  1  0.1399  0.8011  0.3091  1
  O  O23  1  0.1426  0.5138  0.1079  1
  O  O24  1  0.1438  0.5166  0.6070  1
  O  O25  1  0.1439  0.8063  0.8103  1
  O  O26  1  0.3504  0.8178  0.5718  1
  O  O27  1  0.3510  0.8186  0.0715  1
  O  O28  1  0.3871  0.4966  0.3615  1
  O  O29  1  0.3970  0.5017  0.8636  1
  O  O30  1  0.4043  0.1747  0.1937  1
  O  O31  1  0.4083  0.1650  0.6969  1
  O  O32  1  0.6053  0.4831  0.1458  1
  O  O33  1  0.6059  0.4832  0.6466  1
  O  O34  1  0.6102  0.1925  0.9481  1
  O  O35  1  0.6113  0.1934  0.4529  1
  O  O36  1  0.6349  0.8431  0.7730  1
  O  O37  1  0.6483  0.8344  0.2700  1
  O  O38  1  0.8518  0.1489  0.7229  1
  O  O39  1  0.8572  0.1494  0.2261  1
  O  O40  1  0.8585  0.8686  0.0244  1
  O  O41  1  0.8629  0.8649  0.5248  1
  O  O42  1  0.8874  0.4908  0.8711  1
  O  O43  1  0.8925  0.4866  0.3684  1
]