# generated using pymatgen data_LiFe2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.68198800 _cell_length_b 8.64506400 _cell_length_c 12.30022900 _cell_angle_alpha 89.85946012 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe2(PO4)3 _chemical_formula_sum 'Li4 Fe8 P12 O48' _cell_volume 923.20741628 _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 0.00000000 0.00000000 0.50000000 1.0 Li Li1 1 0.50000000 0.50000000 0.50000000 1.0 Li Li2 1 0.50000000 0.50000000 0.00000000 1.0 Li Li3 1 0.00000000 0.00000000 0.00000000 1.0 Fe Fe4 1 0.49804500 0.78457700 0.85408200 1.0 Fe Fe5 1 0.00166700 0.28441400 0.35829000 1.0 Fe Fe6 1 0.99833300 0.28441400 0.85829000 1.0 Fe Fe7 1 0.00166700 0.71558600 0.14171000 1.0 Fe Fe8 1 0.50195500 0.21542300 0.14591800 1.0 Fe Fe9 1 0.49804500 0.21542300 0.64591800 1.0 Fe Fe10 1 0.50195500 0.78457700 0.35408200 1.0 Fe Fe11 1 0.99833300 0.71558600 0.64171000 1.0 P P12 1 0.20369800 0.00000000 0.75000000 1.0 P P13 1 0.79630200 0.00000000 0.25000000 1.0 P P14 1 0.85476000 0.35210600 0.60360900 1.0 P P15 1 0.29148100 0.50000000 0.75000000 1.0 P P16 1 0.64271000 0.84855600 0.60532300 1.0 P P17 1 0.35729000 0.84855600 0.10532300 1.0 P P18 1 0.14524000 0.35210600 0.10360900 1.0 P P19 1 0.14524000 0.64789400 0.39639100 1.0 P P20 1 0.70851900 0.50000000 0.25000000 1.0 P P21 1 0.35729000 0.15144400 0.39467700 1.0 P P22 1 0.64271000 0.15144400 0.89467700 1.0 P P23 1 0.85476000 0.64789400 0.89639100 1.0 O O24 1 0.82067600 0.85531100 0.58973800 1.0 O O25 1 0.30231700 0.12453000 0.69443600 1.0 O O26 1 0.80805200 0.61802700 0.18807100 1.0 O O27 1 0.09406800 0.71614100 0.28701900 1.0 O O28 1 0.06979600 0.24904800 0.01474400 1.0 O O29 1 0.17932400 0.14468900 0.41026200 1.0 O O30 1 0.39730200 0.57257300 0.83810900 1.0 O O31 1 0.42314200 0.25098900 0.48929700 1.0 O O32 1 0.17932400 0.85531100 0.08973800 1.0 O O33 1 0.30231700 0.87547000 0.80556400 1.0 O O34 1 0.90144700 0.07040600 0.33971400 1.0 O O35 1 0.58451000 0.01575700 0.60363800 1.0 O O36 1 0.67712000 0.65513400 0.91360000 1.0 O O37 1 0.09855300 0.07040600 0.83971400 1.0 O O38 1 0.41549000 0.01575700 0.10363800 1.0 O O39 1 0.82067600 0.14468900 0.91026200 1.0 O O40 1 0.32288000 0.65513400 0.41360000 1.0 O O41 1 0.90593200 0.28385900 0.71298100 1.0 O O42 1 0.58451000 0.98424300 0.89636200 1.0 O O43 1 0.41549000 0.98424300 0.39636200 1.0 O O44 1 0.40569800 0.76408400 0.21016100 1.0 O O45 1 0.10302300 0.47591000 0.40716400 1.0 O O46 1 0.67712000 0.34486600 0.58640000 1.0 O O47 1 0.89697700 0.52409000 0.59283600 1.0 O O48 1 0.60269800 0.57257300 0.33810900 1.0 O O49 1 0.57685800 0.74901100 0.51070300 1.0 O O50 1 0.06979600 0.75095200 0.48525600 1.0 O O51 1 0.93020400 0.24904800 0.51474400 1.0 O O52 1 0.09406800 0.28385900 0.21298100 1.0 O O53 1 0.32288000 0.34486600 0.08640000 1.0 O O54 1 0.69768300 0.87547000 0.30556400 1.0 O O55 1 0.40569800 0.23591600 0.28983900 1.0 O O56 1 0.59430200 0.23591600 0.78983900 1.0 O O57 1 0.09855300 0.92959400 0.66028600 1.0 O O58 1 0.42314200 0.74901100 0.01070300 1.0 O O59 1 0.10302300 0.52409000 0.09283600 1.0 O O60 1 0.93020400 0.75095200 0.98525600 1.0 O O61 1 0.90593200 0.71614100 0.78701900 1.0 O O62 1 0.89697700 0.47591000 0.90716400 1.0 O O63 1 0.57685800 0.25098900 0.98929700 1.0 O O64 1 0.60269800 0.42742700 0.16189100 1.0 O O65 1 0.39730200 0.42742700 0.66189100 1.0 O O66 1 0.59430200 0.76408400 0.71016100 1.0 O O67 1 0.69768300 0.12453000 0.19443600 1.0 O O68 1 0.80805200 0.38197300 0.31192900 1.0 O O69 1 0.19194800 0.61802700 0.68807100 1.0 O O70 1 0.19194800 0.38197300 0.81192900 1.0 O O71 1 0.90144700 0.92959400 0.16028600 1.0