# generated using pymatgen data_LiFePCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15334700 _cell_length_b 8.39358980 _cell_length_c 19.40322826 _cell_angle_alpha 90.23710019 _cell_angle_beta 90.07466703 _cell_angle_gamma 95.02684372 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFePCO7 _chemical_formula_sum 'Li6 Fe6 P6 C6 O42' _cell_volume 836.05177135 _cell_formula_units_Z 6 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 0.76922100 0.89209500 0.08354900 1.0 Li Li1 1 0.76883500 0.89161100 0.41756400 1.0 Li Li2 1 0.24491300 0.71893900 0.81863000 1.0 Li Li3 1 0.22614600 0.10862000 0.91738400 1.0 Li Li4 1 0.23089900 0.10864900 0.25017300 1.0 Li Li5 1 0.23228700 0.10861100 0.58524200 1.0 Fe Fe6 1 0.80242300 0.66387600 0.91896200 1.0 Fe Fe7 1 0.80324400 0.66800300 0.25059900 1.0 Fe Fe8 1 0.80565200 0.66849700 0.58410500 1.0 Fe Fe9 1 0.19534700 0.33332300 0.08407700 1.0 Fe Fe10 1 0.19970800 0.33350300 0.74945300 1.0 Fe Fe11 1 0.19648900 0.33246400 0.41655400 1.0 P P12 1 0.73260800 0.57599700 0.75054800 1.0 P P13 1 0.72661600 0.57713300 0.08408500 1.0 P P14 1 0.72792500 0.57731500 0.41689100 1.0 P P15 1 0.27218300 0.42353000 0.25015900 1.0 P P16 1 0.27591500 0.42504900 0.58202400 1.0 P P17 1 0.27548500 0.42059200 0.91677900 1.0 C C18 1 0.70776300 0.95759600 0.25026400 1.0 C C19 1 0.70862700 0.95639200 0.58445900 1.0 C C20 1 0.70533300 0.95407100 0.91294000 1.0 C C21 1 0.29193900 0.04290100 0.08286500 1.0 C C22 1 0.29187500 0.04266900 0.41651700 1.0 C C23 1 0.28556700 0.04379100 0.75243500 1.0 O O24 1 0.95003800 0.92698300 0.25046600 1.0 O O25 1 0.95035000 0.92482800 0.58342600 1.0 O O26 1 0.94779400 0.92488100 0.91666500 1.0 O O27 1 0.37889200 0.90734800 0.08259600 1.0 O O28 1 0.37726900 0.90699500 0.41677600 1.0 O O29 1 0.33451200 0.90097700 0.75869000 1.0 O O30 1 0.53928600 0.83122200 0.58470000 1.0 O O31 1 0.53922300 0.83164600 0.25058900 1.0 O O32 1 0.53852500 0.82609800 0.90896600 1.0 O O33 1 0.79478800 0.68783200 0.02123800 1.0 O O34 1 0.79573100 0.69134000 0.14563300 1.0 O O35 1 0.79494500 0.68967700 0.35492900 1.0 O O36 1 0.79491300 0.69054000 0.47891400 1.0 O O37 1 0.83321700 0.68135500 0.81269100 1.0 O O38 1 0.79346500 0.67827300 0.68652900 1.0 O O39 1 0.13942700 0.57866900 0.91217500 1.0 O O40 1 0.12527800 0.57523600 0.25035600 1.0 O O41 1 0.12919500 0.57664200 0.58144500 1.0 O O42 1 0.43243500 0.52189300 0.08388400 1.0 O O43 1 0.43397200 0.52045400 0.41668200 1.0 O O44 1 0.43156900 0.53265600 0.75885500 1.0 O O45 1 0.56617200 0.47971000 0.25002100 1.0 O O46 1 0.56980800 0.47994900 0.57978000 1.0 O O47 1 0.57099300 0.47400300 0.91775300 1.0 O O48 1 0.87250900 0.42506500 0.08436100 1.0 O O49 1 0.86833100 0.41904500 0.74865400 1.0 O O50 1 0.87468000 0.42518300 0.41654800 1.0 O O51 1 0.20447300 0.31035300 0.18798000 1.0 O O52 1 0.20534200 0.31055500 0.31202400 1.0 O O53 1 0.20432600 0.30911500 0.52111500 1.0 O O54 1 0.21780100 0.31721100 0.64572100 1.0 O O55 1 0.20869000 0.30797400 0.85478800 1.0 O O56 1 0.19627300 0.31444200 0.97936900 1.0 O O57 1 0.45900600 0.16955400 0.08264100 1.0 O O58 1 0.46635600 0.16129700 0.74914000 1.0 O O59 1 0.46005300 0.16861800 0.41654100 1.0 O O60 1 0.61829900 0.08968100 0.91497500 1.0 O O61 1 0.62240000 0.09356900 0.24975300 1.0 O O62 1 0.62501800 0.09259200 0.58385900 1.0 O O63 1 0.04940600 0.07254800 0.08331300 1.0 O O64 1 0.05297200 0.09129200 0.74901700 1.0 O O65 1 0.04974900 0.07328700 0.41619200 1.0