# generated using pymatgen data_LiFePO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65491719 _cell_length_b 5.97075510 _cell_length_c 10.23619605 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFePO4 _chemical_formula_sum 'Li4 Fe4 P4 O16' _cell_volume 284.49838986 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Li+ 1.0 Fe2+ 2.0 P5+ 5.0 O2- -2.0 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 0.00000000 0.00000000 0.00000000 1 Li+ Li1 1 0.50000000 0.50000000 0.50000000 1 Li+ Li2 1 0.50000000 0.00000000 0.50000000 1 Li+ Li3 1 0.00000000 0.50000000 0.00000000 1 Fe2+ Fe4 1 0.52986573 0.25000000 0.78115127 1 Fe2+ Fe5 1 0.02986573 0.75000000 0.71884873 1 Fe2+ Fe6 1 0.97013427 0.25000000 0.28115127 1 Fe2+ Fe7 1 0.47013427 0.75000000 0.21884873 1 P5+ P8 1 0.41862257 0.25000000 0.09386630 1 P5+ P9 1 0.91862257 0.75000000 0.40613370 1 P5+ P10 1 0.08137743 0.25000000 0.59386630 1 P5+ P11 1 0.58137743 0.75000000 0.90613370 1 O2- O12 1 0.74478656 0.25000000 0.09423067 1 O2- O13 1 0.71373534 0.54555803 0.83415452 1 O2- O14 1 0.71373534 0.95444197 0.83415452 1 O2- O15 1 0.25521344 0.75000000 0.90576933 1 O2- O16 1 0.70986445 0.75000000 0.04430856 1 O2- O17 1 0.24478656 0.75000000 0.40576933 1 O2- O18 1 0.28626466 0.04555803 0.16584548 1 O2- O19 1 0.21373534 0.45444197 0.66584548 1 O2- O20 1 0.78626466 0.54555803 0.33415452 1 O2- O21 1 0.78626466 0.95444197 0.33415452 1 O2- O22 1 0.29013555 0.25000000 0.95569144 1 O2- O23 1 0.20986445 0.25000000 0.45569144 1 O2- O24 1 0.79013555 0.75000000 0.54430856 1 O2- O25 1 0.75521344 0.25000000 0.59423067 1 O2- O26 1 0.21373534 0.04555803 0.66584548 1 O2- O27 1 0.28626466 0.45444197 0.16584548 1