data_[Li3Fe2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0309]
_cell_length_b [5.0635]
_cell_length_c [5.0710]
_cell_angle_alpha [69.9745]
_cell_angle_beta [79.2519]
_cell_angle_gamma [60.8979]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3(FeO3)2]
_chemical_formula_sum '[Li3 Fe2 O6]'
_cell_volume [106.0151]
_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  0.2014  0.6457  0.9994  1.0
  Li  Li1  1  0.4772  0.0219  0.9881  1.0
  Li  Li2  1  0.8019  0.3523  0.0081  1.0
  Fe  Fe3  1  0.1706  0.1699  0.5002  1.0
  Fe  Fe4  1  0.8389  0.8326  0.5009  1.0
  O  O5  1  0.1205  0.9643  0.2705  1.0
  O  O6  1  0.1331  0.3978  0.7344  1.0
  O  O7  1  0.4861  0.2137  0.2579  1.0
  O  O8  1  0.4982  0.7984  0.7305  1.0
  O  O9  1  0.8846  0.5680  0.2777  1.0
  O  O10  1  0.8874  0.0353  0.7323  1.0
]