# generated using pymatgen data_TiFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60098477 _cell_length_b 5.63290661 _cell_length_c 44.21122087 _cell_angle_alpha 54.84026442 _cell_angle_beta 55.32774308 _cell_angle_gamma 54.40483414 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiFeO3 _chemical_formula_sum 'Ti16 Fe16 O48' _cell_volume 868.10094080 _cell_formula_units_Z 16 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 Ti Ti0 1 0.36566700 0.36772000 0.04157500 1.0 Ti Ti1 1 0.34486300 0.37178000 0.16773700 1.0 Ti Ti2 1 0.13403000 0.14330500 0.26893900 1.0 Ti Ti3 1 0.85058700 0.86837900 0.10618000 1.0 Ti Ti4 1 0.14504400 0.14438200 0.39288600 1.0 Ti Ti5 1 0.85952100 0.85356000 0.23134500 1.0 Ti Ti6 1 0.14301500 0.14348900 0.51866200 1.0 Ti Ti7 1 0.85392800 0.85271100 0.35710600 1.0 Ti Ti8 1 0.14063900 0.14208200 0.64359200 1.0 Ti Ti9 1 0.85555200 0.85593100 0.48172700 1.0 Ti Ti10 1 0.14394100 0.14631100 0.76797500 1.0 Ti Ti11 1 0.85121700 0.85659800 0.60732200 1.0 Ti Ti12 1 0.15358700 0.14047100 0.89255200 1.0 Ti Ti13 1 0.85383500 0.85472700 0.73175800 1.0 Ti Ti14 1 0.85715000 0.85047800 0.85692900 1.0 Ti Ti15 1 0.83977300 0.88183300 0.98036900 1.0 Fe Fe16 1 0.14580200 0.14406200 0.01824500 1.0 Fe Fe17 1 0.14848000 0.14893000 0.14147000 1.0 Fe Fe18 1 0.64979400 0.64708600 0.08010100 1.0 Fe Fe19 1 0.34887100 0.34843700 0.29371800 1.0 Fe Fe20 1 0.64627400 0.63620200 0.20610600 1.0 Fe Fe21 1 0.35216800 0.35541600 0.41953300 1.0 Fe Fe22 1 0.64694700 0.64616600 0.33015500 1.0 Fe Fe23 1 0.34954800 0.36181700 0.54430800 1.0 Fe Fe24 1 0.64665100 0.64116100 0.45599000 1.0 Fe Fe25 1 0.34923600 0.35228600 0.66840800 1.0 Fe Fe26 1 0.64504600 0.64136200 0.58140200 1.0 Fe Fe27 1 0.34734800 0.36285600 0.79410100 1.0 Fe Fe28 1 0.64881100 0.64158300 0.70584600 1.0 Fe Fe29 1 0.35756800 0.35553900 0.91934500 1.0 Fe Fe30 1 0.64856600 0.63954200 0.83078300 1.0 Fe Fe31 1 0.64051700 0.65095300 0.95605700 1.0 O O32 1 0.08305400 0.70725300 0.05918000 1.0 O O33 1 0.46640600 0.07331200 0.08983500 1.0 O O34 1 0.72086600 0.45325600 0.00997000 1.0 O O35 1 0.21159000 0.56964900 0.12196800 1.0 O O36 1 0.57679900 0.96632700 0.02804900 1.0 O O37 1 0.06855200 0.72099500 0.18259500 1.0 O O38 1 0.95463300 0.20890300 0.07378300 1.0 O O39 1 0.43080800 0.07429100 0.21916300 1.0 O O40 1 0.70116100 0.45289100 0.13638900 1.0 O O41 1 0.21592600 0.56031300 0.24521800 1.0 O O42 1 0.57774900 0.95277400 0.15355100 1.0 O O43 1 0.05900300 0.77595400 0.30334200 1.0 O O44 1 0.96069300 0.20309600 0.19738900 1.0 O O45 1 0.44071100 0.05734400 0.34616800 1.0 O O46 1 0.76351100 0.43673500 0.25765500 1.0 O O47 1 0.21926100 0.55939500 0.36989100 1.0 O O48 1 0.56138600 0.94885800 0.27777900 1.0 O O49 1 0.04989400 0.78683300 0.42861300 1.0 O O50 1 0.96010000 0.21160300 0.32020100 1.0 O O51 1 0.43639900 0.05611500 0.47166000 1.0 O O52 1 0.78093600 0.44518100 0.37935300 1.0 O O53 1 0.21817500 0.56070900 0.49436900 1.0 O O54 1 0.56455600 0.94452300 0.40309100 1.0 O O55 1 0.05137400 0.78249400 0.55383500 1.0 O O56 1 0.95173200 0.21485800 0.44558800 1.0 O O57 1 0.43851200 0.05177000 0.59724800 1.0 O O58 1 0.78034000 0.44226200 0.50493400 1.0 O O59 1 0.21650400 0.56198000 0.61960600 1.0 O O60 1 0.56190900 0.94541400 0.52856900 1.0 O O61 1 0.05864900 0.77699600 0.67854900 1.0 O O62 1 0.95353000 0.21435200 0.57058900 1.0 O O63 1 0.44027000 0.05813700 0.72100400 1.0 O O64 1 0.77277200 0.44106500 0.63092800 1.0 O O65 1 0.21865700 0.56298500 0.74382000 1.0 O O66 1 0.56113800 0.95590600 0.65316100 1.0 O O67 1 0.05626200 0.78143600 0.80286000 1.0 O O68 1 0.95573200 0.21641200 0.69579500 1.0 O O69 1 0.44059300 0.04758700 0.84678700 1.0 O O70 1 0.77956700 0.44179200 0.75533500 1.0 O O71 1 0.22210300 0.55503900 0.87006700 1.0 O O72 1 0.56499600 0.94812900 0.77819000 1.0 O O73 1 0.06145400 0.78011100 0.92963300 1.0 O O74 1 0.95360100 0.21171300 0.82035700 1.0 O O75 1 0.47119800 0.04740500 0.96757000 1.0 O O76 1 0.78876900 0.43924500 0.87905300 1.0 O O77 1 0.20445900 0.57229000 0.99684900 1.0 O O78 1 0.56571200 0.94674600 0.90215800 1.0 O O79 1 0.94402300 0.23041200 0.94608500 1.0