# generated using pymatgen data_Li6Fe5(P2O7)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.12298900 _cell_length_b 10.52983595 _cell_length_c 13.19485791 _cell_angle_alpha 88.17507626 _cell_angle_beta 107.10970294 _cell_angle_gamma 113.13966704 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6Fe5(P2O7)4 _chemical_formula_sum 'Li12 Fe10 P16 O56' _cell_volume 1108.91453621 _cell_formula_units_Z 2 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 0.81876300 0.98968800 0.22287400 1.0 Li Li1 1 0.92263900 0.87455100 0.43956300 1.0 Li Li2 1 0.11369000 0.59308100 0.82446200 1.0 Li Li3 1 0.18123700 0.01031200 0.77712600 1.0 Li Li4 1 0.88631000 0.40691900 0.17553800 1.0 Li Li5 1 0.50000000 0.50000000 0.50000000 1.0 Li Li6 1 0.90140100 0.86663600 0.95235700 1.0 Li Li7 1 0.12444900 0.58554600 0.33122800 1.0 Li Li8 1 0.87555100 0.41445400 0.66877200 1.0 Li Li9 1 0.09859900 0.13336400 0.04764300 1.0 Li Li10 1 0.07736100 0.12544900 0.56043700 1.0 Li Li11 1 0.50000000 0.50000000 0.00000000 1.0 Fe Fe12 1 0.51527500 0.24507500 0.43322300 1.0 Fe Fe13 1 0.09820200 0.70940100 0.10693700 1.0 Fe Fe14 1 0.89878200 0.28650100 0.38827900 1.0 Fe Fe15 1 0.10121800 0.71349900 0.61172100 1.0 Fe Fe16 1 0.80406000 0.00701700 0.74044200 1.0 Fe Fe17 1 0.50487600 0.24302300 0.93245700 1.0 Fe Fe18 1 0.90179800 0.29059900 0.89306300 1.0 Fe Fe19 1 0.48472500 0.75492500 0.56677700 1.0 Fe Fe20 1 0.19594000 0.99298300 0.25955800 1.0 Fe Fe21 1 0.49512400 0.75697700 0.06754300 1.0 P P22 1 0.71291800 0.03922500 0.97121700 1.0 P P23 1 0.45685300 0.80969800 0.81612800 1.0 P P24 1 0.20264400 0.44451800 0.10045600 1.0 P P25 1 0.54314700 0.19030200 0.18387200 1.0 P P26 1 0.79735600 0.55548200 0.89954400 1.0 P P27 1 0.28739500 0.96401300 0.52864100 1.0 P P28 1 0.71260500 0.03598700 0.47135900 1.0 P P29 1 0.17959300 0.30462300 0.78979300 1.0 P P30 1 0.19231600 0.30008800 0.28936200 1.0 P P31 1 0.19269500 0.44131700 0.59751900 1.0 P P32 1 0.28708200 0.96077500 0.02878300 1.0 P P33 1 0.55893900 0.19209800 0.69190400 1.0 P P34 1 0.80768400 0.69991200 0.71063800 1.0 P P35 1 0.82040700 0.69537700 0.21020700 1.0 P P36 1 0.80730500 0.55868300 0.40248100 1.0 P P37 1 0.44106100 0.80790200 0.30809600 1.0 O O38 1 0.33478900 0.53902300 0.55865000 1.0 O O39 1 0.92493300 0.84862900 0.26162900 1.0 O O40 1 0.09843100 0.14857800 0.23544300 1.0 O O41 1 0.27902800 0.81470000 0.52292200 1.0 O O42 1 0.91786000 0.49099100 0.38122900 1.0 O O43 1 0.07506700 0.15137100 0.73837100 1.0 O O44 1 0.27279100 0.78441200 0.76112100 1.0 O O45 1 0.45586900 0.04271600 0.62171000 1.0 O O46 1 0.06552000 0.37604900 0.79989700 1.0 O O47 1 0.72228600 0.60823500 0.29106000 1.0 O O48 1 0.32753300 0.31683600 0.39467800 1.0 O O49 1 0.46531500 0.19460000 0.76873200 1.0 O O50 1 0.41866900 0.69694100 0.38656300 1.0 O O51 1 0.69748900 0.96353500 0.57269600 1.0 O O52 1 0.70920900 0.60456600 0.78911600 1.0 O O53 1 0.91286500 0.69493100 0.47509800 1.0 O O54 1 0.55801100 0.82852800 0.73740200 1.0 O O55 1 0.34007200 0.54165400 0.05794000 1.0 O O56 1 0.72600200 0.18920400 0.98148700 1.0 O O57 1 0.08713500 0.30506900 0.52490200 1.0 O O58 1 0.72097200 0.18530000 0.47707800 1.0 O O59 1 0.54413100 0.95728400 0.37829000 1.0 O O60 1 0.85453100 0.03668200 0.92716400 1.0 O O61 1 0.67246700 0.68316400 0.60532200 1.0 O O62 1 0.46291300 0.03612800 0.11915300 1.0 O O63 1 0.52526500 0.28895000 0.09881600 1.0 O O64 1 0.66521100 0.46097700 0.44135000 1.0 O O65 1 0.31616600 0.31913900 0.89339600 1.0 O O66 1 0.53468500 0.80540000 0.23126800 1.0 O O67 1 0.29079100 0.39543400 0.21088400 1.0 O O68 1 0.27771400 0.39176500 0.70894000 1.0 O O69 1 0.85957900 0.03427100 0.43737200 1.0 O O70 1 0.14042100 0.96572900 0.56262800 1.0 O O71 1 0.47473500 0.71105000 0.90118400 1.0 O O72 1 0.58133100 0.30305900 0.61343700 1.0 O O73 1 0.08214000 0.50900900 0.61877100 1.0 O O74 1 0.90833400 0.69169300 0.97193600 1.0 O O75 1 0.53708700 0.96387200 0.88084700 1.0 O O76 1 0.27399800 0.81079600 0.01851300 1.0 O O77 1 0.90602700 0.48746900 0.87582400 1.0 O O78 1 0.90156900 0.85142200 0.76455700 1.0 O O79 1 0.26994100 0.81920800 0.25238800 1.0 O O80 1 0.71095700 0.96202700 0.07024900 1.0 O O81 1 0.09397300 0.51253100 0.12417600 1.0 O O82 1 0.30251100 0.03646500 0.42730400 1.0 O O83 1 0.72720900 0.21558800 0.23887900 1.0 O O84 1 0.73005900 0.18079200 0.74761200 1.0 O O85 1 0.92953300 0.63676400 0.70120600 1.0 O O86 1 0.07046700 0.36323600 0.29879400 1.0 O O87 1 0.44198900 0.17147200 0.26259800 1.0 O O88 1 0.09166600 0.30830700 0.02806400 1.0 O O89 1 0.28904300 0.03797300 0.92975100 1.0 O O90 1 0.65992800 0.45834600 0.94206000 1.0 O O91 1 0.14546900 0.96331800 0.07283600 1.0 O O92 1 0.68383400 0.68086100 0.10660400 1.0 O O93 1 0.93448000 0.62395100 0.20010300 1.0