# generated using pymatgen data_Fe21Ni9O40 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.45708550 _cell_length_b 10.45708550 _cell_length_c 10.45708550 _cell_angle_alpha 99.69741386 _cell_angle_beta 99.69741386 _cell_angle_gamma 131.53750974 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe21Ni9O40 _chemical_formula_sum 'Fe21 Ni9 O40' _cell_volume 780.51621111 _cell_formula_units_Z 1 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 Fe Fe0 1 0.57261700 0.52128500 0.34772700 1.0 Fe Fe1 1 0.37493000 0.12464700 0.75095000 1.0 Fe Fe2 1 0.97332500 0.82287300 0.55022600 1.0 Fe Fe3 1 0.97470400 0.82595500 0.04848600 1.0 Fe Fe4 1 0.17712700 0.72735300 0.15045200 1.0 Fe Fe5 1 0.77510900 0.42738300 0.94866800 1.0 Fe Fe6 1 0.87535300 0.62630300 0.25028300 1.0 Fe Fe7 1 0.77264200 0.42244300 0.44842300 1.0 Fe Fe8 1 0.57755700 0.02598100 0.35019900 1.0 Fe Fe9 1 0.97401900 0.32421900 0.55157700 1.0 Fe Fe10 1 0.67578100 0.22735800 0.64980100 1.0 Fe Fe11 1 0.57690100 0.02667500 0.84954800 1.0 Fe Fe12 1 0.37602000 0.62507000 0.74971700 1.0 Fe Fe13 1 0.77746900 0.92621900 0.95151400 1.0 Fe Fe14 1 0.47871500 0.82644100 0.05133200 1.0 Fe Fe15 1 0.37369700 0.62398000 0.24905000 1.0 Fe Fe16 1 0.17404500 0.22253100 0.14875000 1.0 Fe Fe17 1 0.25000000 0.75000000 0.50000000 1.0 Fe Fe18 1 0.27264700 0.42309900 0.44977400 1.0 Fe Fe19 1 0.17355900 0.22489100 0.65227300 1.0 Fe Fe20 1 0.07378100 0.02529600 0.85125000 1.0 Ni Ni21 1 0.29897100 0.09967900 0.40079100 1.0 Ni Ni22 1 0.10182000 0.70102900 0.80070800 1.0 Ni Ni23 1 0.90032100 0.30111200 0.19929200 1.0 Ni Ni24 1 0.65239600 0.55050600 0.70228900 1.0 Ni Ni25 1 0.69888800 0.89818000 0.59920900 1.0 Ni Ni26 1 0.44949400 0.15178300 0.10189000 1.0 Ni Ni27 1 0.50000000 0.50000000 0.00000000 1.0 Ni Ni28 1 0.04989300 0.34760400 0.89811000 1.0 Ni Ni29 1 0.84821700 0.95010700 0.29771100 1.0 O O30 1 0.21594200 0.06660500 0.56184500 1.0 O O31 1 0.31337400 0.25868200 0.83783900 1.0 O O32 1 0.12700100 0.88798900 0.74564900 1.0 O O33 1 0.20614900 0.07051400 0.04400700 1.0 O O34 1 0.01475700 0.67218400 0.96081600 1.0 O O35 1 0.11201100 0.85766000 0.23901200 1.0 O O36 1 0.74131800 0.57915700 0.05469200 1.0 O O37 1 0.93339500 0.49524000 0.14933700 1.0 O O38 1 0.81812000 0.75522500 0.34974100 1.0 O O39 1 0.63758500 0.39117000 0.25857200 1.0 O O40 1 0.00018700 0.66473900 0.44396600 1.0 O O41 1 0.72887200 0.57436900 0.53714100 1.0 O O42 1 0.81926900 0.27187600 0.36084400 1.0 O O43 1 0.91103200 0.45842500 0.63915600 1.0 O O44 1 0.54157500 0.18073100 0.45260700 1.0 O O45 1 0.72812400 0.08896800 0.54739300 1.0 O O46 1 0.62098700 0.36241500 0.75358500 1.0 O O47 1 0.44377900 0.99981300 0.66455200 1.0 O O48 1 0.80826800 0.27112800 0.84549700 1.0 O O49 1 0.53162100 0.18188000 0.93710500 1.0 O O50 1 0.61864800 0.87299900 0.76098800 1.0 O O51 1 0.71136800 0.05394100 0.03918400 1.0 O O52 1 0.34590300 0.78405800 0.85066300 1.0 O O53 1 0.52446500 0.68662600 0.94530800 1.0 O O54 1 0.42563100 0.96277200 0.15450300 1.0 O O55 1 0.24477500 0.59451600 0.06289500 1.0 O O56 1 0.60883000 0.86740200 0.24641500 1.0 O O57 1 0.33526100 0.77922800 0.33544800 1.0 O O58 1 0.42084300 0.47553500 0.16216100 1.0 O O59 1 0.50476000 0.65409700 0.43815500 1.0 O O60 1 0.14234000 0.38135200 0.25435100 1.0 O O61 1 0.32781600 0.28863200 0.34257300 1.0 O O62 1 0.22077200 0.55622100 0.55603400 1.0 O O63 1 0.03722800 0.19173200 0.46285900 1.0 O O64 1 0.40548400 0.46837900 0.65025900 1.0 O O65 1 0.13259800 0.37901300 0.74142800 1.0 O O66 1 0.94605900 0.98524300 0.65742700 1.0 O O67 1 0.02650700 0.16214200 0.95599300 1.0 O O68 1 0.83785800 0.79385100 0.86436500 1.0 O O69 1 0.92948600 0.97349300 0.13563500 1.0