#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'image0 ' _cell_length_a 10.14988 _cell_length_b 10.14988 _cell_length_c 38.07480 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _space_group_name_H-M_alt 'P 1' _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Fe1 1.0 0.000445 0.499515 0.448612 Biso 1.000000 Fe Fe2 1.0 0.000442 0.999541 0.448621 Biso 1.000000 Fe Fe3 1.0 0.500423 0.499521 0.448622 Biso 1.000000 Fe Fe4 1.0 0.500438 0.999527 0.448627 Biso 1.000000 Fe Fe5 1.0 0.499637 0.000395 0.551416 Biso 1.000000 Fe Fe6 1.0 0.499635 0.500425 0.551417 Biso 1.000000 Fe Fe7 1.0 0.999615 0.000408 0.551405 Biso 1.000000 Fe Fe8 1.0 0.999688 0.500456 0.551407 Biso 1.000000 Fe Fe9 1.0 0.003912 0.496409 0.374154 Biso 1.000000 Fe Fe10 1.0 0.003896 0.996339 0.374164 Biso 1.000000 Fe Fe11 1.0 0.503929 0.496381 0.374153 Biso 1.000000 Fe Fe12 1.0 0.503897 0.996352 0.374169 Biso 1.000000 Fe Fe13 1.0 0.496496 0.002921 0.625868 Biso 1.000000 Fe Fe14 1.0 0.496518 0.502930 0.625847 Biso 1.000000 Fe Fe15 1.0 0.996591 0.002864 0.625830 Biso 1.000000 Fe Fe16 1.0 0.996425 0.502798 0.625821 Biso 1.000000 Fe Fe17 1.0 0.331550 0.167722 0.568865 Biso 1.000000 Fe Fe18 1.0 0.331503 0.667728 0.568863 Biso 1.000000 Fe Fe19 1.0 0.831502 0.167746 0.568859 Biso 1.000000 Fe Fe20 1.0 0.831495 0.667755 0.568868 Biso 1.000000 Fe Fe21 1.0 0.328084 0.169403 0.665628 Biso 1.000000 Fe Fe22 1.0 0.328105 0.669412 0.665627 Biso 1.000000 Fe Fe23 1.0 0.828148 0.169333 0.665617 Biso 1.000000 Fe Fe24 1.0 0.828169 0.669427 0.665621 Biso 1.000000 Fe Fe25 1.0 0.333709 0.166622 0.491409 Biso 1.000000 Fe Fe26 1.0 0.333710 0.666602 0.491413 Biso 1.000000 Fe Fe27 1.0 0.833719 0.166626 0.491410 Biso 1.000000 Fe Fe28 1.0 0.833715 0.666610 0.491409 Biso 1.000000 Fe Fe29 1.0 0.337872 0.164627 0.382754 Biso 1.000000 Fe Fe30 1.0 0.337830 0.664509 0.382766 Biso 1.000000 Fe Fe31 1.0 0.837901 0.164622 0.382755 Biso 1.000000 Fe Fe32 1.0 0.837842 0.664542 0.382741 Biso 1.000000 Fe Fe33 1.0 0.172735 0.329884 0.334188 Biso 1.000000 Fe Fe34 1.0 0.172771 0.829900 0.334184 Biso 1.000000 Fe Fe35 1.0 0.672760 0.329912 0.334188 Biso 1.000000 Fe Fe36 1.0 0.672745 0.829883 0.334188 Biso 1.000000 Fe Fe37 1.0 0.168597 0.332061 0.431207 Biso 1.000000 Fe Fe38 1.0 0.168552 0.832030 0.431213 Biso 1.000000 Fe Fe39 1.0 0.668596 0.332061 0.431210 Biso 1.000000 Fe Fe40 1.0 0.668579 0.832017 0.431211 Biso 1.000000 Fe Fe41 1.0 0.162659 0.335048 0.617263 Biso 1.000000 Fe Fe42 1.0 0.162764 0.835108 0.617225 Biso 1.000000 Fe Fe43 1.0 0.662597 0.334955 0.617243 Biso 1.000000 Fe Fe44 1.0 0.662575 0.835113 0.617220 Biso 1.000000 Fe Fe45 1.0 0.166647 0.333317 0.508787 Biso 1.000000 Fe Fe46 1.0 0.166647 0.833317 0.508787 Biso 1.000000 Fe Fe47 1.0 0.666647 0.333317 0.508787 Biso 1.000000 Fe Fe48 1.0 0.666647 0.833317 0.508787 Biso 1.000000 Fe O1 1.0 0.158820 0.002054 0.409836 Biso 1.000000 O O2 1.0 0.158954 0.502107 0.409860 Biso 1.000000 O O3 1.0 0.658793 0.002027 0.409832 Biso 1.000000 O O4 1.0 0.658817 0.502025 0.409836 Biso 1.000000 O O5 1.0 0.341107 0.497778 0.590146 Biso 1.000000 O O6 1.0 0.341214 0.997834 0.590153 Biso 1.000000 O O7 1.0 0.841363 0.497903 0.590181 Biso 1.000000 O O8 1.0 0.841157 0.997798 0.590120 Biso 1.000000 O O9 1.0 0.498672 0.151080 0.410077 Biso 1.000000 O O10 1.0 0.498679 0.651083 0.410091 Biso 1.000000 O O11 1.0 0.998642 0.151076 0.410089 Biso 1.000000 O O12 1.0 0.998645 0.651059 0.410089 Biso 1.000000 O O13 1.0 0.001553 0.348986 0.589995 Biso 1.000000 O O14 1.0 0.001568 0.848899 0.589971 Biso 1.000000 O O15 1.0 0.501525 0.348795 0.589942 Biso 1.000000 O O16 1.0 0.501518 0.848830 0.589934 Biso 1.000000 O O17 1.0 0.350506 0.342642 0.409725 Biso 1.000000 O O18 1.0 0.350526 0.842677 0.409706 Biso 1.000000 O O19 1.0 0.850509 0.342656 0.409716 Biso 1.000000 O O20 1.0 0.850514 0.842647 0.409711 Biso 1.000000 O O21 1.0 0.149592 0.156958 0.590276 Biso 1.000000 O O22 1.0 0.149840 0.657239 0.590203 Biso 1.000000 O O23 1.0 0.649754 0.157084 0.590213 Biso 1.000000 O O24 1.0 0.649811 0.657148 0.590227 Biso 1.000000 O O25 1.0 0.485500 0.165397 0.529962 Biso 1.000000 O O26 1.0 0.485500 0.665397 0.529962 Biso 1.000000 O O27 1.0 0.985500 0.165397 0.529962 Biso 1.000000 O O28 1.0 0.985500 0.665397 0.529962 Biso 1.000000 O O29 1.0 0.175830 0.159771 0.351612 Biso 1.000000 O O30 1.0 0.175824 0.659804 0.351613 Biso 1.000000 O O31 1.0 0.675835 0.159788 0.351616 Biso 1.000000 O O32 1.0 0.675873 0.659813 0.351608 Biso 1.000000 O O33 1.0 0.334671 0.320202 0.529937 Biso 1.000000 O O34 1.0 0.334671 0.820202 0.529937 Biso 1.000000 O O35 1.0 0.834671 0.320202 0.529937 Biso 1.000000 O O36 1.0 0.834671 0.820202 0.529937 Biso 1.000000 O O37 1.0 0.341478 0.005823 0.351314 Biso 1.000000 O O38 1.0 0.341425 0.505797 0.351304 Biso 1.000000 O O39 1.0 0.841464 0.005789 0.351311 Biso 1.000000 O O40 1.0 0.841405 0.505817 0.351299 Biso 1.000000 O O41 1.0 0.179875 0.014546 0.529943 Biso 1.000000 O O42 1.0 0.179875 0.514546 0.529943 Biso 1.000000 O O43 1.0 0.679875 0.014546 0.529943 Biso 1.000000 O O44 1.0 0.679875 0.514546 0.529943 Biso 1.000000 O O45 1.0 0.497502 0.325775 0.350451 Biso 1.000000 O O46 1.0 0.497525 0.825801 0.350466 Biso 1.000000 O O47 1.0 0.997495 0.325760 0.350463 Biso 1.000000 O O48 1.0 0.997540 0.825809 0.350459 Biso 1.000000 O O49 1.0 0.324210 0.339389 0.648401 Biso 1.000000 O O50 1.0 0.324234 0.839350 0.648399 Biso 1.000000 O O51 1.0 0.824170 0.339285 0.648393 Biso 1.000000 O O52 1.0 0.824408 0.839574 0.648418 Biso 1.000000 O O53 1.0 0.014500 0.334603 0.470038 Biso 1.000000 O O54 1.0 0.014500 0.834603 0.470038 Biso 1.000000 O O55 1.0 0.514500 0.334603 0.470038 Biso 1.000000 O O56 1.0 0.514500 0.834603 0.470038 Biso 1.000000 O O57 1.0 0.158432 0.493361 0.648956 Biso 1.000000 O O58 1.0 0.158618 0.993100 0.648957 Biso 1.000000 O O59 1.0 0.658726 0.493280 0.648948 Biso 1.000000 O O60 1.0 0.658693 0.993265 0.648953 Biso 1.000000 O O61 1.0 0.165329 0.179798 0.470063 Biso 1.000000 O O62 1.0 0.165329 0.679798 0.470063 Biso 1.000000 O O63 1.0 0.665329 0.179798 0.470063 Biso 1.000000 O O64 1.0 0.665329 0.679798 0.470063 Biso 1.000000 O O65 1.0 0.003412 0.173657 0.649358 Biso 1.000000 O O66 1.0 0.003378 0.673413 0.649348 Biso 1.000000 O O67 1.0 0.503342 0.173750 0.649365 Biso 1.000000 O O68 1.0 0.503393 0.673795 0.649365 Biso 1.000000 O O69 1.0 0.320125 0.485454 0.470057 Biso 1.000000 O O70 1.0 0.320125 0.985454 0.470057 Biso 1.000000 O O71 1.0 0.820125 0.485454 0.470057 Biso 1.000000 O O72 1.0 0.820125 0.985454 0.470057 Biso 1.000000 O O73 1.0 0.306223 0.179573 0.714964 Biso 1.000000 O O74 1.0 0.306212 0.679564 0.714964 Biso 1.000000 O O75 1.0 0.806204 0.179555 0.714970 Biso 1.000000 O O76 1.0 0.806204 0.679648 0.714975 Biso 1.000000 O O77 1.0 0.210056 0.321647 0.285336 Biso 1.000000 O O78 1.0 0.210047 0.821641 0.285332 Biso 1.000000 O O79 1.0 0.710058 0.321644 0.285333 Biso 1.000000 O O80 1.0 0.710035 0.821642 0.285332 Biso 1.000000 O C1 1.0 0.304249 0.173376 0.750202 Biso 1.000000 C C2 1.0 0.304256 0.673387 0.750203 Biso 1.000000 C C3 1.0 0.804257 0.173372 0.750204 Biso 1.000000 C C4 1.0 0.804280 0.673438 0.750210 Biso 1.000000 C C5 1.0 0.307424 0.426888 0.761835 Biso 1.000000 C C6 1.0 0.307440 0.926883 0.761834 Biso 1.000000 C C7 1.0 0.807428 0.426892 0.761836 Biso 1.000000 C C8 1.0 0.807428 0.926889 0.761835 Biso 1.000000 C C9 1.0 0.054820 0.175001 0.761454 Biso 1.000000 C C10 1.0 0.054841 0.675006 0.761449 Biso 1.000000 C C11 1.0 0.554805 0.174987 0.761454 Biso 1.000000 C C12 1.0 0.554793 0.675015 0.761448 Biso 1.000000 C C13 1.0 0.054054 0.426881 0.761790 Biso 1.000000 C C14 1.0 0.054058 0.926897 0.761789 Biso 1.000000 C C15 1.0 0.554015 0.426864 0.761787 Biso 1.000000 C C16 1.0 0.554008 0.926863 0.761790 Biso 1.000000 C C17 1.0 0.391047 0.090150 0.761174 Biso 1.000000 C C18 1.0 0.391043 0.590143 0.761173 Biso 1.000000 C C19 1.0 0.891039 0.090140 0.761176 Biso 1.000000 C C20 1.0 0.891016 0.590141 0.761179 Biso 1.000000 C C21 1.0 0.133822 0.090199 0.761064 Biso 1.000000 C C22 1.0 0.133826 0.590214 0.761062 Biso 1.000000 C C23 1.0 0.633809 0.090206 0.761072 Biso 1.000000 C C24 1.0 0.633813 0.590188 0.761066 Biso 1.000000 C C25 1.0 0.138297 0.341885 0.761193 Biso 1.000000 C C26 1.0 0.138289 0.841879 0.761191 Biso 1.000000 C C27 1.0 0.638290 0.341883 0.761192 Biso 1.000000 C C28 1.0 0.638306 0.841893 0.761190 Biso 1.000000 C C29 1.0 0.123184 0.411164 0.239095 Biso 1.000000 C C30 1.0 0.123190 0.911170 0.239093 Biso 1.000000 C C31 1.0 0.623188 0.411168 0.239094 Biso 1.000000 C C32 1.0 0.623189 0.911169 0.239093 Biso 1.000000 C C33 1.0 0.376050 0.159434 0.238976 Biso 1.000000 C C34 1.0 0.376050 0.659434 0.238976 Biso 1.000000 C C35 1.0 0.876046 0.159431 0.238976 Biso 1.000000 C C36 1.0 0.876049 0.659434 0.238976 Biso 1.000000 C C37 1.0 0.380250 0.411069 0.239054 Biso 1.000000 C C38 1.0 0.380250 0.911066 0.239054 Biso 1.000000 C C39 1.0 0.880253 0.411069 0.239053 Biso 1.000000 C C40 1.0 0.880250 0.911068 0.239054 Biso 1.000000 C C41 1.0 0.206741 0.074431 0.238406 Biso 1.000000 C C42 1.0 0.206741 0.574432 0.238406 Biso 1.000000 C C43 1.0 0.706739 0.074428 0.238405 Biso 1.000000 C C44 1.0 0.706741 0.574435 0.238406 Biso 1.000000 C C45 1.0 0.209994 0.327887 0.250086 Biso 1.000000 C C46 1.0 0.209991 0.827888 0.250080 Biso 1.000000 C C47 1.0 0.710000 0.327890 0.250084 Biso 1.000000 C C48 1.0 0.709990 0.827889 0.250081 Biso 1.000000 C C49 1.0 0.460235 0.074336 0.238352 Biso 1.000000 C C50 1.0 0.460238 0.574340 0.238352 Biso 1.000000 C C51 1.0 0.960235 0.074337 0.238352 Biso 1.000000 C C52 1.0 0.960240 0.574341 0.238352 Biso 1.000000 C C53 1.0 0.459377 0.326335 0.238730 Biso 1.000000 C C54 1.0 0.459377 0.826334 0.238731 Biso 1.000000 C C55 1.0 0.959377 0.326332 0.238729 Biso 1.000000 C C56 1.0 0.959376 0.826334 0.238731 Biso 1.000000 C N1 1.0 0.391174 0.347653 0.762862 Biso 1.000000 N N2 1.0 0.391167 0.847651 0.762862 Biso 1.000000 N N3 1.0 0.891165 0.347646 0.762867 Biso 1.000000 N N4 1.0 0.891176 0.847647 0.762867 Biso 1.000000 N N5 1.0 0.123023 0.153577 0.237349 Biso 1.000000 N N6 1.0 0.123022 0.653575 0.237349 Biso 1.000000 N N7 1.0 0.623023 0.153575 0.237348 Biso 1.000000 N N8 1.0 0.623022 0.653575 0.237349 Biso 1.000000 N