data_[Li40Fe10P20O90]
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
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [12.7462]
_cell_length_b [7.1851]
_cell_length_c [19.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li4FeP2O9]
_chemical_formula_sum '[Li40 Fe10 P20 O90]'
_cell_volume [1767.3670]
_cell_formula_units_Z [10]
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  4  0.0916  0.2727  0.8310  1
  Li  Li1  4  0.0949  0.4799  0.4495  1
  Li  Li2  4  0.1030  0.2089  0.0612  1
  Li  Li3  4  0.1037  0.0138  0.7016  1
  Li  Li4  4  0.2876  0.2056  0.4736  1
  Li  Li5  4  0.3003  0.0463  0.3369  1
  Li  Li6  4  0.3004  0.0334  0.1428  1
  Li  Li7  4  0.3034  0.4574  0.3452  1
  Li  Li8  4  0.4869  0.2581  0.6349  1
  Li  Li9  2  0.5000  0.0000  0.0000  1
  Li  Li10  2  0.5000  0.4172  0.2500  1
  Fe  Fe11  4  0.1007  0.4638  0.1987  1
  Fe  Fe12  4  0.2986  0.4798  0.0986  1
  Fe  Fe13  2  0.5000  0.5000  0.0000  1
  P  P14  4  0.0982  0.2406  0.5681  1
  P  P15  4  0.1005  0.1969  0.3344  1
  P  P16  4  0.2926  0.2561  0.9535  1
  P  P17  4  0.3052  0.2755  0.7413  1
  P  P18  4  0.4963  0.2013  0.1264  1
  O  O19  4  0.0000  0.2706  0.9845  1
  O  O20  4  0.0168  0.3234  0.3642  1
  O  O21  4  0.0635  0.0068  0.8280  1
  O  O22  4  0.0716  0.3181  0.6401  1
  O  O23  4  0.1150  0.2447  0.2568  1
  O  O24  4  0.1387  0.0421  0.5858  1
  O  O25  4  0.1878  0.3568  0.5382  1
  O  O26  4  0.1931  0.3606  0.1421  1
  O  O27  4  0.1950  0.3323  0.9081  1
  O  O28  4  0.2062  0.2343  0.3793  1
  O  O29  4  0.2136  0.4030  0.7620  1
  O  O30  4  0.2688  0.0701  0.7420  1
  O  O31  4  0.2740  0.2726  0.0317  1
  O  O32  4  0.3242  0.0532  0.9417  1
  O  O33  4  0.3272  0.3135  0.6649  1
  O  O34  4  0.3857  0.3862  0.9355  1
  O  O35  4  0.3996  0.3990  0.5527  1
  O  O36  4  0.4028  0.3272  0.7915  1
  O  O37  4  0.4039  0.2334  0.3225  1
  O  O38  4  0.4094  0.3246  0.1549  1
  O  O39  4  0.4541  0.0006  0.1174  1
  O  O40  4  0.4812  0.2591  0.4486  1
  O  O41  2  0.0000  0.4256  0.7500  1
]