data_CP2K
_symmetry_space_group_name_H-M    'P1'
_symmetry_Int_Tables_number       1
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
_cell_length_a                      26.1701
_cell_length_b                      26.1701
_cell_length_c                       6.9480
_cell_angle_alpha                   90.0000
_cell_angle_beta                    90.0000
_cell_angle_gamma                   60.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_charge
_atom_site_adp_type
_atom_site_occupancy
  Mg1            Mg     0.31531     0.63704     0.53361     1.727558   Uiso        1.00
   O2             O     0.06022     0.25363     0.33189    -0.987069   Uiso        1.00
   C3             C     0.11057     0.21214     0.24663     0.425146   Uiso        1.00
   C4             C     0.15194     0.16486     0.35826    -0.191852   Uiso        1.00
   H5             H     0.14176     0.16351     0.50928     0.155477   Uiso        1.00
   O6             O     0.03687     0.29977     0.97479    -0.928809   Uiso        1.00
   O7             O     0.10456     0.26056     0.73998    -0.754156   Uiso        1.00
   O8             O     0.39525     0.58559     0.66582    -0.991113   Uiso        1.00
   C9             C     0.08802     0.25967     0.91200     0.830126   Uiso        1.00
   C10            C     0.12482     0.21317     0.04773    -0.274354   Uiso        1.00
   C11            C     0.44604     0.54470     0.58095     0.429088   Uiso        1.00
   C12            C     0.48781     0.49789     0.69285    -0.193368   Uiso        1.00
   H13            H     0.47777     0.49634     0.84387     0.154420   Uiso        1.00
  Mg14           Mg     0.04750     0.31394     0.53412     1.728444   Uiso        1.00
   O15            O     0.68555     0.06082     0.33129    -0.991016   Uiso        1.00
   C16            C     0.67499     0.11193     0.24597     0.423407   Uiso        1.00
   C17            C     0.68056     0.15346     0.35724    -0.190899   Uiso        1.00
   H18            H     0.69293     0.14303     0.50757     0.157548   Uiso        1.00
   O19            O     0.66040     0.03780     0.97566    -0.931403   Uiso        1.00
   O20            O     0.63483     0.10466     0.73947    -0.751549   Uiso        1.00
   O21            O     0.01917     0.39384     0.66576    -0.996448   Uiso        1.00
   C22            C     0.65116     0.08830     0.91224     0.830837   Uiso        1.00
   C23            C     0.65856     0.12698     0.04800    -0.274673   Uiso        1.00
   C24            C     0.00925     0.44488     0.58164     0.428406   Uiso        1.00
   C25            C     0.01517     0.48652     0.69153    -0.191063   Uiso        1.00
   H26            H     0.02783     0.47634     0.84174     0.155892   Uiso        1.00
  Mg27           Mg     0.63720     0.04819     0.53331     1.725040   Uiso        1.00
   O28            O     0.25328     0.68545     0.33162    -0.988795   Uiso        1.00
   C29            C     0.21207     0.67581     0.24639     0.425248   Uiso        1.00
   C30            C     0.16472     0.68149     0.35703    -0.190058   Uiso        1.00
   H31            H     0.16282     0.69341     0.50784     0.155488   Uiso        1.00
   O32            O     0.30188     0.66047     0.97581    -0.928866   Uiso        1.00
   O33            O     0.26327     0.63186     0.74031    -0.755414   Uiso        1.00
   O34            O     0.58421     0.02201     0.66486    -0.987683   Uiso        1.00
   C35            C     0.26168     0.64970     0.91212     0.830907   Uiso        1.00
   C36            C     0.21284     0.66032     0.04764    -0.269997   Uiso        1.00
   C37            C     0.54395     0.01120     0.57873     0.423607   Uiso        1.00
   C38            C     0.49728     0.01584     0.69009    -0.189054   Uiso        1.00
   H39            H     0.49554     0.02753     0.84102     0.156387   Uiso        1.00
   O40            O     0.29567     0.03150     0.35712    -0.929358   Uiso        1.00
   O41            O     0.22847     0.07009     0.59250    -0.753476   Uiso        1.00
   C42            C     0.24448     0.07154     0.42018     0.831308   Uiso        1.00
   C43            C     0.20549     0.11930     0.28512    -0.272767   Uiso        1.00
  Mg44           Mg     0.01794     0.69633     0.79716     1.724281   Uiso        1.00
   O45            O     0.63162     0.36508     0.69060    -0.929025   Uiso        1.00
   O46            O     0.56456     0.40358     0.92601    -0.756195   Uiso        1.00
   O47            O     0.27028     0.07910     0.00066    -0.992894   Uiso        1.00
   C48            C     0.58056     0.40508     0.75399     0.832745   Uiso        1.00
   C49            C     0.54157     0.45276     0.61956    -0.273079   Uiso        1.00
   C50            C     0.21974     0.12032     0.08604     0.429937   Uiso        1.00
   C51            C     0.18056     0.16723     0.97380    -0.192871   Uiso        1.00
   H52            H     0.19043     0.16874     0.82263     0.156332   Uiso        1.00
  Mg53           Mg     0.35083     0.02826     0.13008     1.719248   Uiso        1.00
   O54            O     0.67031     0.29699     0.35802    -0.930558   Uiso        1.00
   O55            O     0.69839     0.22896     0.59187    -0.749552   Uiso        1.00
   C56            C     0.68081     0.24589     0.42015     0.826993   Uiso        1.00
   C57            C     0.67142     0.20753     0.28479    -0.273818   Uiso        1.00
  Mg58           Mg     0.28622     0.01798     0.80001     1.726974   Uiso        1.00
   O59            O     0.00306     0.63142     0.69051    -0.937603   Uiso        1.00
   O60            O     0.03479     0.56204     0.91917    -0.749398   Uiso        1.00
   O61            O     0.64458     0.27337     0.00102    -0.987764   Uiso        1.00
   C62            C     0.01534     0.57944     0.74988     0.830304   Uiso        1.00
   C63            C     0.00586     0.54058     0.61710    -0.275679   Uiso        1.00
   C64            C     0.65506     0.22247     0.08682     0.425310   Uiso        1.00
   C65            C     0.65218     0.18024     0.97518    -0.190597   Uiso        1.00
   H66            H     0.64054     0.19042     0.82428     0.156820   Uiso        1.00
  Mg67           Mg     0.61876     0.35228     0.13290     1.725672   Uiso        1.00
   O68            O     0.03178     0.66990     0.35730    -0.936460   Uiso        1.00
   O69            O     0.06963     0.70158     0.58602    -0.751838   Uiso        1.00
   C70            C     0.07144     0.68223     0.41664     0.833377   Uiso        1.00
   C71            C     0.11947     0.67296     0.28305    -0.274176   Uiso        1.00
  Mg72           Mg     0.69530     0.28595     0.79935     1.724126   Uiso        1.00
   O73            O     0.36532     0.00346     0.69162    -0.932726   Uiso        1.00
   O74            O     0.40558     0.03167     0.92508    -0.751736   Uiso        1.00
   O75            O     0.07932     0.64763     0.00051    -0.990053   Uiso        1.00
   C76            C     0.40559     0.01462     0.75306     0.830682   Uiso        1.00
   C77            C     0.45255     0.00655     0.61698    -0.274620   Uiso        1.00
   C78            C     0.12050     0.65729     0.08490     0.427215   Uiso        1.00
   C79            C     0.16823     0.65089     0.97278    -0.194053   Uiso        1.00
   H80            H     0.16995     0.63900     0.82200     0.154845   Uiso        1.00
  Mg81           Mg     0.02711     0.61950     0.13230     1.724807   Uiso        1.00
   O82            O     0.70126     0.96852     0.64257    -0.934806   Uiso        1.00
   O83            O     0.76852     0.92988     0.40749    -0.754464   Uiso        1.00
   C84            C     0.75244     0.92849     0.57954     0.834062   Uiso        1.00
   C85            C     0.79145     0.88096     0.71427    -0.273221   Uiso        1.00
  Mg86           Mg     0.64606     0.97299     0.86694     1.725314   Uiso        1.00
  Mg87           Mg     0.98003     0.30568     0.20022     1.724987   Uiso        1.00
   O88            O     0.37035     0.63286     0.30873    -0.933719   Uiso        1.00
   O89            O     0.43802     0.59359     0.07419    -0.752423   Uiso        1.00
   O90            O     0.72646     0.92091     0.99852    -0.992075   Uiso        1.00
   C91            C     0.42160     0.59275     0.24636     0.832966   Uiso        1.00
   C92            C     0.46042     0.54554     0.38205    -0.273920   Uiso        1.00
   C93            C     0.77716     0.88005     0.91317     0.428383   Uiso        1.00
   C94            C     0.81881     0.83208     0.02409    -0.191518   Uiso        1.00
   H95            H     0.80855     0.83036     0.17478     0.155769   Uiso        1.00
   O96            O     0.33007     0.70173     0.64233    -0.934380   Uiso        1.00
   O97            O     0.29872     0.77093     0.41205    -0.749602   Uiso        1.00
   C98            C     0.31767     0.75363     0.58212     0.831543   Uiso        1.00
   C99            C     0.32666     0.79242     0.71646    -0.274150   Uiso        1.00
  Mg100          Mg     0.38124     0.64698     0.86874     1.727556   Uiso        1.00
  Mg101          Mg     0.71239     0.98198     0.19944     1.729587   Uiso        1.00
   O102           O     0.99655     0.36874     0.30951    -0.932481   Uiso        1.00
   O103           O     0.96508     0.43800     0.08025    -0.752537   Uiso        1.00
   O104           O     0.35236     0.72695     0.99924    -0.992168   Uiso        1.00
   C105           C     0.98403     0.42068     0.25002     0.833093   Uiso        1.00
   C106           C     0.99284     0.45961     0.38397    -0.273898   Uiso        1.00
   C107           C     0.34249     0.77778     0.91461     0.426485   Uiso        1.00
   C108           C     0.35037     0.81735     0.02553    -0.192231   Uiso        1.00
   H109           H     0.36252     0.80719     0.17616     0.154318   Uiso        1.00
   O110           O     0.96851     0.32719     0.64218    -0.931418   Uiso        1.00
   O111           O     0.92716     0.30157     0.40614    -0.755314   Uiso        1.00
   C112           C     0.92735     0.31778     0.57906     0.832456   Uiso        1.00
   C113           C     0.87996     0.32685     0.71493    -0.275774   Uiso        1.00
  Mg114          Mg     0.97215     0.37923     0.86625     1.728529   Uiso        1.00
  Mg115          Mg     0.30574     0.71270     0.20133     1.720563   Uiso        1.00
   O116           O     0.63288     0.99678     0.30852    -0.930018   Uiso        1.00
   O117           O     0.59373     0.96832     0.07353    -0.756118   Uiso        1.00
   O118           O     0.92030     0.35229     0.99834    -0.990444   Uiso        1.00
   C119           C     0.59263     0.98606     0.24534     0.831959   Uiso        1.00
   C120           C     0.54501     0.99528     0.38031    -0.272772   Uiso        1.00
   C121           C     0.87930     0.34239     0.91338     0.426096   Uiso        1.00
   C122           C     0.83100     0.34875     0.02421    -0.188862   Uiso        1.00
   H123           H     0.82922     0.36061     0.17496     0.157126   Uiso        1.00
  Mg124          Mg     0.68607     0.36115     0.46491     1.728357   Uiso        1.00
   O125           O     0.93765     0.74813     0.66729    -0.989435   Uiso        1.00
   C126           C     0.88699     0.78901     0.75282     0.428641   Uiso        1.00
   C127           C     0.84520     0.83583     0.64101    -0.192278   Uiso        1.00
   H128           H     0.85522     0.83730     0.48993     0.154915   Uiso        1.00
   O129           O     0.96231     0.69841     0.02331    -0.927886   Uiso        1.00
   O130           O     0.89479     0.73716     0.25695    -0.754861   Uiso        1.00
   O131           O     0.60643     0.41281     0.33465    -0.991843   Uiso        1.00
   C132           C     0.91119     0.73869     0.08544     0.830551   Uiso        1.00
   C133           C     0.87272     0.78814     0.95187    -0.272715   Uiso        1.00
   C134           C     0.55586     0.45370     0.42066     0.426151   Uiso        1.00
   C135           C     0.51416     0.50048     0.30891    -0.191573   Uiso        1.00
   H136           H     0.52417     0.50190     0.15783     0.156667   Uiso        1.00
  Mg137          Mg     0.95150     0.68590     0.46596     1.726727   Uiso        1.00
   O138           O     0.31417     0.93841     0.66849    -0.992889   Uiso        1.00
   C139           C     0.32391     0.88764     0.75384     0.427861   Uiso        1.00
   C140           C     0.31811     0.84616     0.64284    -0.191150   Uiso        1.00
   H141           H     0.30613     0.85633     0.49215     0.155190   Uiso        1.00
   O142           O     0.33654     0.96257     0.02397    -0.932364   Uiso        1.00
   O143           O     0.36807     0.89486     0.25785    -0.754534   Uiso        1.00
   O144           O     0.97799     0.60643     0.33414    -0.983454   Uiso        1.00
   C145           C     0.34939     0.91087     0.08670     0.834123   Uiso        1.00
   C146           C     0.33957     0.87303     0.95241    -0.273043   Uiso        1.00
   C147           C     0.98890     0.55538     0.41970     0.423990   Uiso        1.00
   C148           C     0.98338     0.51357     0.30972    -0.188369   Uiso        1.00
   H149           H     0.97083     0.52371     0.15942     0.156214   Uiso        1.00
  Mg150          Mg     0.36143     0.95253     0.46569     1.728948   Uiso        1.00
   O151           O     0.74674     0.31398     0.66876    -0.993122   Uiso        1.00
   C152           C     0.78776     0.32380     0.75381     0.426299   Uiso        1.00
   C153           C     0.83470     0.31836     0.64209    -0.190356   Uiso        1.00
   H154           H     0.83626     0.30664     0.49125     0.156454   Uiso        1.00
   O155           O     0.69875     0.33660     0.02547    -0.934668   Uiso        1.00
   O156           O     0.73896     0.36503     0.25815    -0.751402   Uiso        1.00
   O157           O     0.41256     0.98104     0.33375    -0.990287   Uiso        1.00
   C158           C     0.73915     0.34768     0.08652     0.830026   Uiso        1.00
   C159           C     0.78704     0.33942     0.95223    -0.271723   Uiso        1.00
   C160           C     0.45333     0.99121     0.41847     0.427864   Uiso        1.00
   C161           C     0.50013     0.98623     0.30705    -0.192200   Uiso        1.00
   H162           H     0.50199     0.97434     0.15624     0.155942   Uiso        1.00
       

