data_[Li6Mn6Fe2O16]
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
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8357]
_cell_length_b [5.9620]
_cell_length_c [9.5350]
_cell_angle_alpha [89.9042]
_cell_angle_beta [89.4782]
_cell_angle_gamma [60.9137]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn3FeO8]
_chemical_formula_sum '[Li6 Mn6 Fe2 O16]'
_cell_volume [289.8973]
_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  1  0.1746  0.1813  0.9413  1
  Li  Li1  1  0.1858  0.6443  0.9430  1
  Li  Li2  1  0.3514  0.8292  0.4404  1
  Li  Li3  1  0.6597  0.1644  0.9446  1
  Li  Li4  1  0.8207  0.8383  0.4438  1
  Li  Li5  1  0.8314  0.3540  0.4433  1
  Mn  Mn6  1  0.1681  0.1657  0.2134  1
  Mn  Mn7  1  0.1685  0.6605  0.2149  1
  Mn  Mn8  1  0.3315  0.8336  0.7144  1
  Mn  Mn9  1  0.6647  0.1662  0.2156  1
  Mn  Mn10  1  0.8282  0.3397  0.7156  1
  Mn  Mn11  1  0.8285  0.8352  0.7146  1
  Fe  Fe12  1  0.3218  0.3429  0.4955  1
  Fe  Fe13  1  0.6725  0.6513  0.9966  1
  O  O14  1  0.0083  0.9724  0.8253  1
  O  O15  1  0.0277  0.5099  0.3475  1
  O  O16  1  0.0314  0.9755  0.3239  1
  O  O17  1  0.1317  0.1919  0.5884  1
  O  O18  1  0.1528  0.6878  0.5983  1
  O  O19  1  0.3043  0.3502  0.0968  1
  O  O20  1  0.3314  0.8058  0.0909  1
  O  O21  1  0.4773  0.0457  0.3388  1
  O  O22  1  0.4847  0.4837  0.3385  1
  O  O23  1  0.5217  0.9596  0.8421  1
  O  O24  1  0.5408  0.4898  0.8498  1
  O  O25  1  0.6490  0.7007  0.5970  1
  O  O26  1  0.6729  0.1566  0.6002  1
  O  O27  1  0.8429  0.8307  0.1027  1
  O  O28  1  0.8495  0.3053  0.0971  1
  O  O29  1  0.9662  0.5275  0.8352  1
]