################################################################################
#                                                                              #
#                          Uploaded cif edited by                              #
#                                   SAINT                                      #
#    Surface and Interface Toolkit for the Materials Chemistry Community       #
#                           saint.chem.ucl.ac.uk                               #
#                                                                              #
################################################################################
data_input

_audit_creation_method             'Generated using SAINT'

_cell_length_a          69.256050
_cell_length_b          77.441220
_cell_length_c          28.560700
_cell_angle_alpha       90.000000
_cell_angle_beta        90.000000
_cell_angle_gamma       90.000000

_symmetry_space_group_name_H-M           'P 1'
_symmetry_Int_Tables_number                1

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H    H1        -1.81038000     -1.25789000      0.42663000
H    H2        -1.80093000     -1.23273000      0.40396000
H    H3        -1.80987000     -1.22334000      0.35978000
O    O4        -1.80001000     -1.22205000      0.38348000
O    O5        -1.79922000     -1.25082000      0.43253000
H    H6        -2.31038000     -0.75789000      0.42663000
H    H7        -2.30093000     -0.73273000      0.40396000
H    H8        -2.30987000     -0.72334000      0.35978000
O    O9        -2.30001000     -0.72205000      0.38348000
O    O10       -2.29922000     -0.75082000      0.43253000
C    C11       -2.67702000     -0.92705000      0.49128000
C    C12       -2.68243000     -0.91545000      0.52662000
C    C13       -2.67389000     -0.89904000      0.52778000
C    C14       -2.66039000     -0.89426000      0.49402000
C    C15       -2.65489000     -0.90579000      0.45830000
C    C16       -2.66341000     -0.92231000      0.45781000
C    C17       -2.67676000     -0.80470000      0.29164000
C    C18       -2.68243000     -0.79892000      0.33614000
C    C19       -2.67320000     -0.80577000      0.37574000
C    C20       -2.65907000     -0.81841000      0.37105000
C    C21       -2.65357000     -0.82457000      0.32656000
C    C22       -2.66251000     -0.81725000      0.28699000
C    C23       -2.69780000     -0.92030000      0.56066000
C    C24       -2.69836000     -0.78603000      0.34032000
C    C25       -2.58226000     -0.83118000      0.17610000
C    C26       -2.56284000     -0.83237000      0.18978000
C    C27       -2.55849000     -0.83771000      0.23553000
C    C28       -2.57321000     -0.84211000      0.26648000
C    C29       -2.59272000     -0.84138000      0.25268000
C    C30       -2.59694000     -0.83556000      0.20713000
C    C31       -2.58177000     -0.95213000      0.37293000
C    C32       -2.56246000     -0.94694000      0.37747000
C    C33       -2.55834000     -0.92947000      0.38580000
C    C34       -2.57318000     -0.91740000      0.38840000
C    C35       -2.59260000     -0.92244000      0.38295000
C    C36       -2.59660000     -0.94007000      0.37583000
C    C37       -2.54673000     -0.95998000      0.37321000
C    C38       -2.54704000     -0.82835000      0.15618000
C    C39       -2.63880000     -0.83670000      0.32268000
C    C40       -2.63781000     -0.85250000      0.34967000
C    C41       -2.65307000     -0.85803000      0.37676000
C    C42       -2.62366000     -0.83412000      0.28978000
C    C43       -2.62231000     -0.86424000      0.34573000
C    C44       -2.60736000     -0.91022000      0.39144000
C    C45       -2.60750000     -0.89374000      0.36751000
C    C46       -2.59434000     -0.88989000      0.33287000
C    C47       -2.62370000     -0.91377000      0.41998000
C    C48       -2.62232000     -0.88147000      0.37389000
C    C49       -2.63884000     -0.90184000      0.42916000
C    C50       -2.63783000     -0.88566000      0.40387000
C    C51       -2.65308000     -0.87424000      0.40327000
C    C52       -2.60732000     -0.84509000      0.28496000
C    C53       -2.60748000     -0.86059000      0.31331000
C    C54       -2.59433000     -0.87368000      0.30637000
H    H55       -2.68375000     -0.93969000      0.49042000
H    H56       -2.67827000     -0.89003000      0.55495000
H    H57       -2.65406000     -0.88142000      0.49528000
H    H58       -2.65941000     -0.93147000      0.43068000
H    H59       -2.68383000     -0.79928000      0.26111000
H    H60       -2.67762000     -0.80130000      0.41022000
H    H61       -2.65229000     -0.82371000      0.40224000
H    H62       -2.65839000     -0.82162000      0.25218000
H    H63       -2.58551000     -0.82690000      0.14074000
H    H64       -2.54347000     -0.83837000      0.24620000
H    H65       -2.56958000     -0.84632000      0.30173000
H    H66       -2.61190000     -0.83463000      0.19583000
H    H67       -2.58484000     -0.96570000      0.36682000
H    H68       -2.54338000     -0.92557000      0.39015000
H    H69       -2.56970000     -0.90392000      0.39464000
H    H70       -2.61149000     -0.94428000      0.37198000
H    H71       -2.62389000     -0.82250000      0.26964000
H    H72       -2.58441000     -0.89931000      0.32150000
H    H73       -2.66621000     -0.85119000      0.37653000
H    H74       -2.62394000     -0.92576000      0.43845000
H    H75       -2.58440000     -0.87299000      0.27847000
H    H76       -2.66622000     -0.87751000      0.41956000
O    O77       -2.70703000     -0.78206000      0.30260000
O    O78       -2.70596000     -0.93479000      0.55435000
O    O79       -2.70189000     -0.90955000      0.59282000
O    O80       -2.70241000     -0.78026000      0.38073000
O    O81       -2.52977000     -0.83007000      0.17048000
O    O82       -2.55210000     -0.82350000      0.11555000
O    O83       -2.55195000     -0.97557000      0.36778000
O    O84       -2.52939000     -0.95466000      0.37535000
C    C85       -2.32315000     -0.92689000      0.49115000
C    C86       -2.31746000     -0.91512000      0.52586000
C    C87       -2.32661000     -0.89898000      0.52793000
C    C88       -2.34072000     -0.89454000      0.49541000
C    C89       -2.34624000     -0.90615000      0.45981000
C    C90       -2.33733000     -0.92247000      0.45882000
C    C91       -2.32328000     -0.80463000      0.29092000
C    C92       -2.31784000     -0.79858000      0.33532000
C    C93       -2.32651000     -0.80585000      0.37511000
C    C94       -2.34003000     -0.81906000      0.37060000
C    C95       -2.34547000     -0.82532000      0.32624000
C    C96       -2.33690000     -0.81774000      0.28649000
C    C97       -2.30162000     -0.91985000      0.55889000
C    C98       -2.30239000     -0.78528000      0.33971000
C    C99       -2.41810000     -0.83011000      0.17764000
C    C100      -2.43745000     -0.83096000      0.19205000
C    C101      -2.44159000     -0.83648000      0.23774000
C    C102      -2.42681000     -0.84145000      0.26788000
C    C103      -2.40736000     -0.84098000      0.25340000
C    C104      -2.40333000     -0.83498000      0.20793000
C    C105      -2.41795000     -0.95238000      0.37782000
C    C106      -2.43727000     -0.94733000      0.38337000
C    C107      -2.44149000     -0.92977000      0.38984000
C    C108      -2.42675000     -0.91753000      0.38996000
C    C109      -2.40731000     -0.92245000      0.38405000
C    C110      -2.40324000     -0.94014000      0.37833000
C    C111      -2.45308000     -0.82638000      0.15833000
C    C112      -2.45300000     -0.96043000      0.37988000
C    C113      -2.39263000     -0.84509000      0.28496000
C    C114      -2.39250000     -0.86059000      0.31328000
C    C115      -2.40563000     -0.87368000      0.30636000
C    C116      -2.37630000     -0.83413000      0.28977000
C    C117      -2.37768000     -0.86423000      0.34574000
C    C118      -2.36122000     -0.90184000      0.42916000
C    C119      -2.36219000     -0.88566000      0.40385000
C    C120      -2.34696000     -0.87424000      0.40325000
C    C121      -2.37633000     -0.91377000      0.41999000
C    C122      -2.37770000     -0.88147000      0.37389000
C    C123      -2.39267000     -0.91022000      0.39144000
C    C124      -2.39251000     -0.89375000      0.36748000
C    C125      -2.40564000     -0.88990000      0.33286000
C    C126      -2.36118000     -0.83670000      0.32268000
C    C127      -2.36217000     -0.85251000      0.34965000
C    C128      -2.34695000     -0.85803000      0.37675000
H    H129      -2.31610000     -0.93941000      0.48980000
H    H130      -2.32215000     -0.88987000      0.55484000
H    H131      -2.34745000     -0.88188000      0.49733000
H    H132      -2.34147000     -0.93174000      0.43204000
H    H133      -2.31650000     -0.79900000      0.26026000
H    H134      -2.32216000     -0.80124000      0.40947000
H    H135      -2.34640000     -0.82464000      0.40193000
H    H136      -2.34088000     -0.82228000      0.25179000
H    H137      -2.41495000     -0.82575000      0.14233000
H    H138      -2.45658000     -0.83715000      0.24879000
H    H139      -2.43037000     -0.84589000      0.30293000
H    H140      -2.38842000     -0.83432000      0.19600000
H    H141      -2.41478000     -0.96597000      0.37270000
H    H142      -2.45645000     -0.92588000      0.39374000
H    H143      -2.43034000     -0.90398000      0.39450000
H    H144      -2.38835000     -0.94431000      0.37389000
H    H145      -2.33382000     -0.87751000      0.41955000
H    H146      -2.37607000     -0.82250000      0.26964000
H    H147      -2.37612000     -0.92577000      0.43845000
H    H148      -2.41555000     -0.87299000      0.27848000
H    H149      -2.33381000     -0.85119000      0.37652000
H    H150      -2.41556000     -0.89931000      0.32151000
O    O151      -2.29413000     -0.78061000      0.30205000
O    O152      -2.29761000     -0.90938000      0.59167000
O    O153      -2.29300000     -0.93404000      0.55091000
O    O154      -2.29828000     -0.77986000      0.38052000
O    O155      -2.44794000     -0.97573000      0.36970000
O    O156      -2.47035000     -0.82625000      0.17321000
O    O157      -2.44786000     -0.82327000      0.11651000
O    O158      -2.47024000     -0.95534000      0.38633000
H    H159      -2.73536000     -0.91280000      0.54810000
O    O160      -2.73923000     -0.91822000      0.57700000
H    H161      -2.69016000     -0.75935000      0.41878000
H    H162      -2.69911000     -0.74054000      0.41691000
H    H163      -2.68963000     -0.72136000      0.36728000
O    O164      -2.70082000     -0.72278000      0.38692000
O    O165      -2.70001000     -0.75221000      0.43288000
H    H166      -2.79975000     -0.97057000      0.59446000
H    H167      -2.80067000     -0.94314000      0.58199000
H    H168      -2.79632000     -0.93498000      0.53231000
O    O169      -2.79927000     -0.93185000      0.56425000
O    O170      -2.79950000     -0.96046000      0.61402000
H    H171      -2.73650000     -0.79319000      0.35061000
O    O172      -2.74070000     -0.78132000      0.35067000
H    H173      -2.26357000     -0.91313000      0.54662000
O    O174      -2.25939000     -0.91864000      0.57513000
H    H175      -2.26471000     -0.79288000      0.35199000
O    O176      -2.26084000     -0.78092000      0.35249000
Zr   Zr177     -2.72633000     -0.90837000      0.64655000
Zr   Zr178     -2.77333000     -0.77538000      0.35203000
Zr   Zr179     -2.22674000     -0.92092000      0.59009000
Zr   Zr180     -2.27377000     -0.76283000      0.40848000
Zr   Zr181     -2.49955000     -0.96852000      0.37567000
Zr   Zr182     -2.46371000     -0.99993000      0.35006000
O    O183      -2.76084000     -0.94388000      0.59934000
O    O184      -2.27619000     -0.93406000      0.64351000
C    C185      -2.74139000     -1.12738000      0.71385000
C    C186      -2.75506000     -1.11773000      0.73898000
C    C187      -2.76834000     -1.10757000      0.71415000
C    C188      -2.76767000     -1.10672000      0.66550000
C    C189      -2.75373000     -1.11608000      0.64001000
C    C190      -2.74081000     -1.12658000      0.66519000
C    C191      -2.74132000     -1.00517000      0.51337000
C    C192      -2.75521000     -1.00136000      0.54765000
C    C193      -2.76807000     -1.01437000      0.56163000
C    C194      -2.76687000     -1.03086000      0.54241000
C    C195      -2.75287000     -1.03485000      0.50827000
C    C196      -2.74024000     -1.02161000      0.49396000
C    C197      -2.75487000     -1.11819000      0.79122000
C    C198      -2.75546000     -0.98402000      0.57024000
C    C199      -2.74004000     -1.17761000      0.48469000
C    C200      -2.75333000     -1.18131000      0.44899000
C    C201      -2.76682000     -1.16866000      0.43608000
C    C202      -2.76673000     -1.15257000      0.45774000
C    C203      -2.75314000     -1.14858000      0.49279000
C    C204      -2.74002000     -1.16152000      0.50630000
C    C205      -2.73997000     -1.05709000      0.28590000
C    C206      -2.75361000     -1.06682000      0.26094000
C    C207      -2.76696000     -1.07691000      0.28579000
C    C208      -2.76638000     -1.07759000      0.33445000
C    C209      -2.75248000     -1.06812000      0.35978000
C    C210      -2.73950000     -1.05768000      0.33458000
C    C211      -2.75363000     -1.06633000      0.20874000
C    C212      -2.75296000     -1.19826000      0.42444000
C    C213      -2.75386000     -1.06749000      0.40905000
C    C214      -2.75471000     -1.08318000      0.43657000
C    C215      -2.75262000     -1.09922000      0.41637000
C    C216      -2.75267000     -1.05186000      0.43490000
C    C217      -2.75542000     -1.08306000      0.48593000
C    C218      -2.75392000     -1.11586000      0.59098000
C    C219      -2.75476000     -1.10017000      0.56348000
C    C220      -2.75267000     -1.08413000      0.58366000
C    C221      -2.75269000     -1.13150000      0.56512000
C    C222      -2.75543000     -1.10029000      0.51409000
C    C223      -2.75389000     -1.13263000      0.51553000
C    C224      -2.75473000     -1.11633000      0.49077000
C    C225      -2.75263000     -1.11543000      0.44287000
C    C226      -2.75389000     -1.05072000      0.48449000
C    C227      -2.75474000     -1.06701000      0.50928000
C    C228      -2.75267000     -1.06792000      0.55716000
H    H229      -2.73120000     -1.13529000      0.73316000
H    H230      -2.77889000     -1.10010000      0.73372000
H    H231      -2.77793000     -1.09859000      0.64704000
H    H232      -2.73005000     -1.13409000      0.64635000
H    H233      -2.73136000     -0.99507000      0.50279000
H    H234      -2.77872000     -1.01144000      0.58843000
H    H235      -2.77683000     -1.04080000      0.55412000
H    H236      -2.72934000     -1.02431000      0.46752000
H    H237      -2.72973000     -1.18752000      0.49472000
H    H238      -2.77726000     -1.17166000      0.40895000
H    H239      -2.77723000     -1.14288000      0.44714000
H    H240      -2.72953000     -1.15885000      0.53377000
H    H241      -2.72978000     -1.04921000      0.26643000
H    H242      -2.77772000     -1.08417000      0.26632000
H    H243      -2.77677000     -1.08554000      0.35307000
H    H244      -2.72877000     -1.05014000      0.35338000
H    H245      -2.74946000     -1.08303000      0.61957000
H    H246      -2.75220000     -1.04004000      0.41560000
H    H247      -2.75225000     -1.14331000      0.58442000
H    H248      -2.74938000     -1.10032000      0.38045000
H    H249      -2.74945000     -1.05671000      0.57655000
H    H250      -2.74939000     -1.12664000      0.42347000
O    O251      -2.74216000     -0.97360000      0.55843000
O    O252      -2.76813000     -1.11020000      0.81288000
O    O253      -2.74102000     -1.12639000      0.81018000
O    O254      -2.76860000     -0.98100000      0.60023000
O    O255      -2.76509000     -1.20064000      0.39169000
O    O256      -2.74043000     -1.20908000      0.43823000
O    O257      -2.74157000     -1.05621000      0.18958000
O    O258      -2.76561000     -1.07594000      0.18735000
C    C259      -2.26004000     -1.17751000      0.48268000
C    C260      -2.24639000     -1.18115000      0.44779000
C    C261      -2.23304000     -1.16835000      0.43518000
C    C262      -2.23361000     -1.15214000      0.45622000
C    C263      -2.24749000     -1.14826000      0.49073000
C    C264      -2.26052000     -1.16135000      0.50395000
C    C265      -2.25985000     -1.05642000      0.28673000
C    C266      -2.24661000     -1.06641000      0.26127000
C    C267      -2.23311000     -1.07649000      0.28558000
C    C268      -2.23316000     -1.07690000      0.33428000
C    C269      -2.24672000     -1.06728000      0.36016000
C    C270      -2.25986000     -1.05685000      0.33543000
C    C271      -2.24701000     -1.06656000      0.20916000
C    C272      -2.24634000     -1.19843000      0.42473000
C    C273      -2.25901000     -1.12752000      0.71400000
C    C274      -2.24512000     -1.11819000      0.73915000
C    C275      -2.23228000     -1.10748000      0.71472000
C    C276      -2.23347000     -1.10598000      0.66618000
C    C277      -2.24741000     -1.11526000      0.64057000
C    C278      -2.26008000     -1.12613000      0.66548000
C    C279      -2.25873000     -1.00529000      0.51386000
C    C280      -2.24508000     -1.00164000      0.54878000
C    C281      -2.23178000     -1.01449000      0.56138000
C    C282      -2.23248000     -1.03072000      0.54052000
C    C283      -2.24640000     -1.03464000      0.50615000
C    C284      -2.25933000     -1.02149000      0.49279000
C    C285      -2.24480000     -1.11903000      0.79125000
C    C286      -2.24531000     -0.98444000      0.57235000
C    C287      -2.24620000     -1.05072000      0.48449000
C    C288      -2.24536000     -1.06702000      0.50926000
C    C289      -2.24746000     -1.06792000      0.55715000
C    C290      -2.24739000     -1.05185000      0.43492000
C    C291      -2.24466000     -1.08306000      0.48593000
C    C292      -2.24620000     -1.13263000      0.51553000
C    C293      -2.24535000     -1.11634000      0.49074000
C    C294      -2.24743000     -1.11544000      0.44286000
C    C295      -2.24744000     -1.13150000      0.56510000
C    C296      -2.24467000     -1.10029000      0.51410000
C    C297      -2.24623000     -1.11586000      0.59097000
C    C298      -2.24538000     -1.10017000      0.56346000
C    C299      -2.24747000     -1.08413000      0.58366000
C    C300      -2.24617000     -1.06750000      0.40905000
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