data_[Li4Fe4P4H4O20]
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
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1790]
_cell_length_b [7.3950]
_cell_length_c [10.6512]
_cell_angle_alpha [104.2499]
_cell_angle_beta [96.7235]
_cell_angle_gamma [109.4625]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFePHO5]
_chemical_formula_sum '[Li4 Fe4 P4 H4 O20]'
_cell_volume [363.8328]
_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  0.0483  0.1081  0.3001  1
  Li  Li1  1  0.4518  0.3959  0.1994  1
  Li  Li2  1  0.5505  0.6063  0.8004  1
  Li  Li3  1  0.9549  0.9208  0.6975  1
  Fe  Fe4  1  0.0009  0.5023  0.0002  1
  Fe  Fe5  1  0.4987  0.0025  0.4988  1
  Fe  Fe6  1  0.5019  0.5029  0.5007  1
  Fe  Fe7  1  0.9997  0.0019  0.9992  1
  P  P8  1  0.0056  0.4487  0.6808  1
  P  P9  1  0.4946  0.0552  0.8191  1
  P  P10  1  0.5051  0.9507  0.1802  1
  P  P11  1  0.9955  0.5538  0.3191  1
  H  H12  1  0.1746  0.1923  0.5309  1
  H  H13  1  0.3268  0.3132  0.9686  1
  H  H14  1  0.6764  0.6919  0.0325  1
  H  H15  1  0.8224  0.8120  0.4660  1
  O  O16  1  0.1234  0.7827  0.3947  1
  O  O17  1  0.1375  0.4917  0.8285  1
  O  O18  1  0.1848  0.3035  0.0245  1
  O  O19  1  0.2169  0.4567  0.3307  1
  O  O20  1  0.2411  0.9519  0.8749  1
  O  O21  1  0.2578  0.5523  0.6240  1
  O  O22  1  0.2841  0.0483  0.1688  1
  O  O23  1  0.3151  0.2008  0.4746  1
  O  O24  1  0.3645  0.0149  0.6713  1
  O  O25  1  0.3768  0.7222  0.1048  1
  O  O26  1  0.6234  0.2834  0.8956  1
  O  O27  1  0.6367  0.9935  0.3280  1
  O  O28  1  0.6836  0.8038  0.5235  1
  O  O29  1  0.7161  0.9579  0.8298  1
  O  O30  1  0.7424  0.4512  0.3760  1
  O  O31  1  0.7581  0.0533  0.1234  1
  O  O32  1  0.7813  0.5427  0.6688  1
  O  O33  1  0.8165  0.7012  0.9756  1
  O  O34  1  0.8640  0.5115  0.1714  1
  O  O35  1  0.8800  0.2192  0.6057  1
]