# generated using pymatgen data_LiFePO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.65159487 _cell_length_b 10.65159487 _cell_length_c 12.70458500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000541 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFePO4 _chemical_formula_sum 'Li12 Fe12 P12 O48' _cell_volume 1248.30402534 _cell_formula_units_Z 12 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 0.00000000 0.50000000 0.00749100 1.0 Li Li1 1 0.00000000 0.50000000 0.65917600 1.0 Li Li2 1 0.00000000 0.50000000 0.33333300 1.0 Li Li3 1 0.00000000 0.00000000 0.16666700 1.0 Li Li4 1 0.00000000 0.00000000 0.50000000 1.0 Li Li5 1 0.00000000 0.00000000 0.83333300 1.0 Li Li6 1 0.50000000 0.50000000 0.34082400 1.0 Li Li7 1 0.50000000 0.50000000 0.66666700 1.0 Li Li8 1 0.50000000 0.50000000 0.99250900 1.0 Li Li9 1 0.50000000 0.00000000 0.32584200 1.0 Li Li10 1 0.50000000 0.00000000 0.00000000 1.0 Li Li11 1 0.50000000 0.00000000 0.67415800 1.0 Fe Fe12 1 0.00000000 0.74738800 0.83333300 1.0 Fe Fe13 1 0.00000000 0.25261200 0.83333300 1.0 Fe Fe14 1 0.24781200 0.75218800 0.16666700 1.0 Fe Fe15 1 0.24781200 0.49562400 0.50000000 1.0 Fe Fe16 1 0.50437600 0.75218800 0.83333300 1.0 Fe Fe17 1 0.25261200 0.25261200 0.16666700 1.0 Fe Fe18 1 0.25261200 0.00000000 0.50000000 1.0 Fe Fe19 1 0.74738800 0.74738800 0.16666700 1.0 Fe Fe20 1 0.49562400 0.24781200 0.83333300 1.0 Fe Fe21 1 0.75218800 0.50437600 0.50000000 1.0 Fe Fe22 1 0.75218800 0.24781200 0.16666700 1.0 Fe Fe23 1 0.74738800 0.00000000 0.50000000 1.0 P P24 1 0.00000000 0.75682300 0.33333300 1.0 P P25 1 0.24785400 0.75214600 0.66666700 1.0 P P26 1 0.00000000 0.24317700 0.33333300 1.0 P P27 1 0.24785400 0.49570700 0.00000000 1.0 P P28 1 0.24317700 0.24317700 0.66666700 1.0 P P29 1 0.50429300 0.75214600 0.33333300 1.0 P P30 1 0.24317700 0.00000000 0.00000000 1.0 P P31 1 0.49570700 0.24785400 0.33333300 1.0 P P32 1 0.75682300 0.75682300 0.66666700 1.0 P P33 1 0.75214600 0.50429300 0.00000000 1.0 P P34 1 0.75214600 0.24785400 0.66666700 1.0 P P35 1 0.75682300 0.00000000 0.00000000 1.0 O O36 1 0.06560000 0.87614700 0.41951500 1.0 O O37 1 0.12385300 0.93440000 0.91381800 1.0 O O38 1 0.10443000 0.69981000 0.72854500 1.0 O O39 1 0.11137300 0.71914700 0.28404900 1.0 O O40 1 0.28085300 0.88862700 0.04928400 1.0 O O41 1 0.30019000 0.89557000 0.60478900 1.0 O O42 1 0.20452100 0.62088600 0.59289100 1.0 O O43 1 0.10443000 0.40462100 0.93812200 1.0 O O44 1 0.20452100 0.58363500 0.07377600 1.0 O O45 1 0.11137300 0.39222600 0.38261700 1.0 O O46 1 0.06560000 0.18945300 0.24715200 1.0 O O47 1 0.37911400 0.79547900 0.74044200 1.0 O O48 1 0.41636500 0.79547900 0.25955800 1.0 O O49 1 0.12385300 0.18945300 0.75284800 1.0 O O50 1 0.28085300 0.39222600 0.61738300 1.0 O O51 1 0.37911400 0.58363500 0.92622400 1.0 O O52 1 0.30019000 0.40462100 0.06187800 1.0 O O53 1 0.41636500 0.62088600 0.40710900 1.0 O O54 1 0.18945300 0.12385300 0.58048500 1.0 O O55 1 0.18945300 0.06560000 0.08618200 1.0 O O56 1 0.59537900 0.89557000 0.39521100 1.0 O O57 1 0.60777400 0.88862700 0.95071600 1.0 O O58 1 0.60777400 0.71914700 0.71595100 1.0 O O59 1 0.40462100 0.30019000 0.27145500 1.0 O O60 1 0.59537900 0.69981000 0.27145500 1.0 O O61 1 0.39222600 0.28085300 0.71595100 1.0 O O62 1 0.39222600 0.11137300 0.95071600 1.0 O O63 1 0.40462100 0.10443000 0.39521100 1.0 O O64 1 0.81054700 0.93440000 0.08618200 1.0 O O65 1 0.81054700 0.87614700 0.58048500 1.0 O O66 1 0.58363500 0.37911400 0.40710900 1.0 O O67 1 0.69981000 0.59537900 0.06187800 1.0 O O68 1 0.62088600 0.41636500 0.92622400 1.0 O O69 1 0.71914700 0.60777400 0.61738300 1.0 O O70 1 0.87614700 0.81054700 0.75284800 1.0 O O71 1 0.58363500 0.20452100 0.25955800 1.0 O O72 1 0.62088600 0.20452100 0.74044200 1.0 O O73 1 0.93440000 0.81054700 0.24715200 1.0 O O74 1 0.88862700 0.60777400 0.38261700 1.0 O O75 1 0.79547900 0.41636500 0.07377600 1.0 O O76 1 0.89557000 0.59537900 0.93812200 1.0 O O77 1 0.79547900 0.37911400 0.59289100 1.0 O O78 1 0.69981000 0.10443000 0.60478900 1.0 O O79 1 0.71914700 0.11137300 0.04928400 1.0 O O80 1 0.88862700 0.28085300 0.28404900 1.0 O O81 1 0.89557000 0.30019000 0.72854500 1.0 O O82 1 0.87614700 0.06560000 0.91381800 1.0 O O83 1 0.93440000 0.12385300 0.41951500 1.0