#====================================================================== # 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 0.000872 0.499428 0.448249 Biso 1.000000 Fe Fe2 1.0 0.000577 0.999350 0.448285 Biso 1.000000 Fe Fe3 1.0 0.500372 0.499607 0.448781 Biso 1.000000 Fe Fe4 1.0 0.500975 0.999925 0.448639 Biso 1.000000 Fe Fe5 1.0 0.498962 0.998975 0.550854 Biso 1.000000 Fe Fe6 1.0 0.500013 0.500761 0.551480 Biso 1.000000 Fe Fe7 1.0 0.999832 0.000072 0.551810 Biso 1.000000 Fe Fe8 1.0 0.999318 0.500626 0.551823 Biso 1.000000 Fe Fe9 1.0 0.001925 0.495520 0.373183 Biso 1.000000 Fe Fe10 1.0 0.002259 0.995864 0.373434 Biso 1.000000 Fe Fe11 1.0 0.497230 0.489280 0.374771 Biso 1.000000 Fe Fe12 1.0 0.501956 0.997604 0.374525 Biso 1.000000 Fe Fe13 1.0 0.500872 0.003831 0.624522 Biso 1.000000 Fe Fe14 1.0 0.503585 0.509499 0.625806 Biso 1.000000 Fe Fe15 1.0 0.999055 0.004361 0.626756 Biso 1.000000 Fe Fe16 1.0 0.000040 0.504765 0.626839 Biso 1.000000 Fe Fe17 1.0 0.333819 0.169040 0.568801 Biso 1.000000 Fe Fe18 1.0 0.331744 0.666772 0.568845 Biso 1.000000 Fe Fe19 1.0 0.831310 0.165835 0.568275 Biso 1.000000 Fe Fe20 1.0 0.833339 0.668275 0.568772 Biso 1.000000 Fe Fe21 1.0 0.332493 0.154451 0.667368 Biso 1.000000 Fe Fe22 1.0 0.331321 0.673681 0.666654 Biso 1.000000 Fe Fe23 1.0 0.829628 0.170755 0.665757 Biso 1.000000 Fe Fe24 1.0 0.832553 0.671833 0.666112 Biso 1.000000 Fe Fe25 1.0 0.333253 0.166602 0.491276 Biso 1.000000 Fe Fe26 1.0 0.333248 0.666324 0.491392 Biso 1.000000 Fe Fe27 1.0 0.834048 0.166915 0.491190 Biso 1.000000 Fe Fe28 1.0 0.833912 0.666633 0.491412 Biso 1.000000 Fe Fe29 1.0 0.334838 0.162490 0.382850 Biso 1.000000 Fe Fe30 1.0 0.335329 0.662822 0.382581 Biso 1.000000 Fe Fe31 1.0 0.837488 0.165782 0.382911 Biso 1.000000 Fe Fe32 1.0 0.843309 0.664889 0.384746 Biso 1.000000 Fe Fe33 1.0 0.170655 0.329114 0.333706 Biso 1.000000 Fe Fe34 1.0 0.171947 0.829950 0.333969 Biso 1.000000 Fe Fe35 1.0 0.671795 0.327033 0.332985 Biso 1.000000 Fe Fe36 1.0 0.669591 0.845270 0.332704 Biso 1.000000 Fe Fe37 1.0 0.167521 0.331295 0.431187 Biso 1.000000 Fe Fe38 1.0 0.170206 0.833392 0.431542 Biso 1.000000 Fe Fe39 1.0 0.668409 0.332237 0.431148 Biso 1.000000 Fe Fe40 1.0 0.667927 0.832092 0.431223 Biso 1.000000 Fe Fe41 1.0 0.157981 0.335183 0.614847 Biso 1.000000 Fe Fe42 1.0 0.162701 0.833964 0.617133 Biso 1.000000 Fe Fe43 1.0 0.666394 0.339113 0.618111 Biso 1.000000 Fe Fe44 1.0 0.666081 0.835916 0.616817 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 0.157836 0.000515 0.410070 Biso 1.000000 O O2 1.0 0.158241 0.500831 0.410007 Biso 1.000000 O O3 1.0 0.658399 0.002140 0.409837 Biso 1.000000 O O4 1.0 0.659301 0.502772 0.409363 Biso 1.000000 O O5 1.0 0.342295 0.497124 0.590465 Biso 1.000000 O O6 1.0 0.344874 0.997351 0.590443 Biso 1.000000 O O7 1.0 0.842360 0.499216 0.590237 Biso 1.000000 O O8 1.0 0.842517 0.999199 0.589956 Biso 1.000000 O O9 1.0 0.498193 0.151922 0.410075 Biso 1.000000 O O10 1.0 0.502769 0.651920 0.408623 Biso 1.000000 O O11 1.0 0.997844 0.149985 0.409861 Biso 1.000000 O O12 1.0 0.000946 0.651322 0.410428 Biso 1.000000 O O13 1.0 0.999385 0.348090 0.589306 Biso 1.000000 O O14 1.0 0.003168 0.849761 0.590045 Biso 1.000000 O O15 1.0 0.498408 0.347162 0.591710 Biso 1.000000 O O16 1.0 0.502809 0.846852 0.589486 Biso 1.000000 O O17 1.0 0.349051 0.340380 0.410366 Biso 1.000000 O O18 1.0 0.351061 0.842660 0.409779 Biso 1.000000 O O19 1.0 0.849174 0.343278 0.409460 Biso 1.000000 O O20 1.0 0.846299 0.840160 0.409114 Biso 1.000000 O O21 1.0 0.155308 0.159583 0.590765 Biso 1.000000 O O22 1.0 0.152299 0.657697 0.590404 Biso 1.000000 O O23 1.0 0.648041 0.155279 0.590728 Biso 1.000000 O O24 1.0 0.652041 0.658093 0.589914 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 0.175954 0.160363 0.351446 Biso 1.000000 O O30 1.0 0.175373 0.660184 0.351482 Biso 1.000000 O O31 1.0 0.674588 0.158676 0.351613 Biso 1.000000 O O32 1.0 0.676431 0.660546 0.347413 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 0.339976 0.006320 0.351419 Biso 1.000000 O O38 1.0 0.339133 0.503802 0.351403 Biso 1.000000 O O39 1.0 0.840213 0.009462 0.350614 Biso 1.000000 O O40 1.0 0.837646 0.507355 0.350147 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 0.498082 0.326895 0.349821 Biso 1.000000 O O46 1.0 0.492867 0.826980 0.350007 Biso 1.000000 O O47 1.0 0.995530 0.325100 0.349878 Biso 1.000000 O O48 1.0 0.995344 0.823616 0.350400 Biso 1.000000 O O49 1.0 0.323631 0.338576 0.653003 Biso 1.000000 O O50 1.0 0.334016 0.847650 0.648343 Biso 1.000000 O O51 1.0 0.826291 0.340026 0.648796 Biso 1.000000 O O52 1.0 0.824549 0.839799 0.648651 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 0.166610 0.494626 0.648857 Biso 1.000000 O O58 1.0 0.161389 0.990875 0.649561 Biso 1.000000 O O59 1.0 0.662387 0.495792 0.649382 Biso 1.000000 O O60 1.0 0.657491 0.993503 0.648040 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 0.005403 0.177167 0.649330 Biso 1.000000 O O66 1.0 0.009006 0.676924 0.650168 Biso 1.000000 O O67 1.0 0.508861 0.173198 0.649857 Biso 1.000000 O O68 1.0 0.504524 0.674556 0.650269 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 0.306307 0.180967 0.714936 Biso 1.000000 O O74 1.0 0.287052 0.662349 0.715381 Biso 1.000000 O O75 1.0 0.802730 0.175020 0.714315 Biso 1.000000 O O76 1.0 0.803948 0.674680 0.714611 Biso 1.000000 O O77 1.0 0.207940 0.327629 0.285150 Biso 1.000000 O O78 1.0 0.207811 0.824999 0.285645 Biso 1.000000 O O79 1.0 0.690784 0.304638 0.283990 Biso 1.000000 O O80 1.0 0.702726 0.817759 0.285701 Biso 1.000000 O O81 1.0 0.169929 0.601748 0.808095 Biso 1.000000 O O82 1.0 0.642261 0.183719 0.191461 Biso 1.000000 O C1 1.0 0.307757 0.175751 0.752145 Biso 1.000000 C C2 1.0 0.304769 0.673626 0.751776 Biso 1.000000 C C3 1.0 0.807761 0.175503 0.751411 Biso 1.000000 C C4 1.0 0.807690 0.675752 0.751694 Biso 1.000000 C C5 1.0 0.308979 0.426201 0.761382 Biso 1.000000 C C6 1.0 0.309022 0.926172 0.760832 Biso 1.000000 C C7 1.0 0.809080 0.426307 0.761150 Biso 1.000000 C C8 1.0 0.808027 0.925870 0.760340 Biso 1.000000 C C9 1.0 0.055748 0.172882 0.760763 Biso 1.000000 C C10 1.0 0.055615 0.677636 0.762414 Biso 1.000000 C C11 1.0 0.557374 0.174287 0.760879 Biso 1.000000 C C12 1.0 0.556599 0.674027 0.760318 Biso 1.000000 C C13 1.0 0.055674 0.421260 0.762742 Biso 1.000000 C C14 1.0 0.055680 0.926411 0.760759 Biso 1.000000 C C15 1.0 0.557523 0.426685 0.761129 Biso 1.000000 C C16 1.0 0.556528 0.926111 0.760155 Biso 1.000000 C C17 1.0 0.393171 0.090327 0.760656 Biso 1.000000 C C18 1.0 0.392688 0.590020 0.760250 Biso 1.000000 C C19 1.0 0.892397 0.089750 0.760089 Biso 1.000000 C C20 1.0 0.894131 0.592209 0.760832 Biso 1.000000 C C21 1.0 0.136276 0.089736 0.760464 Biso 1.000000 C C22 1.0 0.144546 0.593931 0.770211 Biso 1.000000 C C23 1.0 0.637138 0.090349 0.760225 Biso 1.000000 C C24 1.0 0.637113 0.590200 0.760417 Biso 1.000000 C C25 1.0 0.139461 0.341510 0.761267 Biso 1.000000 C C26 1.0 0.139230 0.841128 0.760852 Biso 1.000000 C C27 1.0 0.642964 0.343251 0.760671 Biso 1.000000 C C28 1.0 0.640245 0.841874 0.759840 Biso 1.000000 C C29 1.0 0.119583 0.411606 0.239530 Biso 1.000000 C C30 1.0 0.119095 0.910828 0.239916 Biso 1.000000 C C31 1.0 0.619354 0.411128 0.239286 Biso 1.000000 C C32 1.0 0.621942 0.912952 0.239323 Biso 1.000000 C C33 1.0 0.371088 0.157765 0.238752 Biso 1.000000 C C34 1.0 0.372704 0.661508 0.239237 Biso 1.000000 C C35 1.0 0.870994 0.158019 0.239235 Biso 1.000000 C C36 1.0 0.871292 0.658680 0.240010 Biso 1.000000 C C37 1.0 0.375640 0.411698 0.238977 Biso 1.000000 C C38 1.0 0.374715 0.912518 0.239050 Biso 1.000000 C C39 1.0 0.875117 0.410884 0.240076 Biso 1.000000 C C40 1.0 0.875722 0.910982 0.239954 Biso 1.000000 C C41 1.0 0.202264 0.074248 0.239324 Biso 1.000000 C C42 1.0 0.203698 0.576065 0.239223 Biso 1.000000 C C43 1.0 0.707400 0.073965 0.237536 Biso 1.000000 C C44 1.0 0.703362 0.575133 0.239262 Biso 1.000000 C C45 1.0 0.205026 0.326397 0.248082 Biso 1.000000 C C46 1.0 0.204777 0.826201 0.248522 Biso 1.000000 C C47 1.0 0.702419 0.322630 0.247666 Biso 1.000000 C C48 1.0 0.704817 0.825880 0.248418 Biso 1.000000 C C49 1.0 0.450675 0.073810 0.237218 Biso 1.000000 C C50 1.0 0.456049 0.576041 0.238698 Biso 1.000000 C C51 1.0 0.955768 0.074178 0.239584 Biso 1.000000 C C52 1.0 0.955164 0.574735 0.239923 Biso 1.000000 C C53 1.0 0.455601 0.327483 0.238463 Biso 1.000000 C C54 1.0 0.455764 0.827600 0.238729 Biso 1.000000 C C55 1.0 0.955326 0.327407 0.239263 Biso 1.000000 C C56 1.0 0.955146 0.826624 0.239685 Biso 1.000000 C C57 1.0 0.393220 0.346349 0.761040 Biso 1.000000 C C58 1.0 0.392686 0.846005 0.759821 Biso 1.000000 C C59 1.0 0.894499 0.345577 0.760718 Biso 1.000000 C C60 1.0 0.892341 0.846213 0.760292 Biso 1.000000 C C61 1.0 0.119570 0.155055 0.239815 Biso 1.000000 C C62 1.0 0.119615 0.655518 0.239958 Biso 1.000000 C C63 1.0 0.623429 0.162139 0.229406 Biso 1.000000 C C64 1.0 0.619600 0.655659 0.239234 Biso 1.000000 C H1 1.0 0.210505 0.707701 0.815057 Biso 1.000000 H H2 1.0 0.578610 0.225249 0.183787 Biso 1.000000 H H3 1.0 0.290268 0.372887 0.673400 Biso 1.000000 H H4 1.0 0.705379 0.624029 0.326675 Biso 1.000000 H