#
# CIF written by cell_write_cif: Keith Refson, Apr 2010
#
data_exp6_19_opt
_audit_creation_date '07:31:33 (GMT+1.0) 13th April 2019'
_audit_creation_method 'Generated by CASTEP 17.200'
 
_symmetry_Int_Tables_number          19
_symmetry_space_group_name_Hall    'P 2ac 2ab'
_symmetry_space_group_name_H_M     'P2_12_12_1'
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 x+1/2,-y+1/2,-z
 -x+1/2,-y,z+1/2
 -x,y+1/2,-z+1/2
 
_cell_length_a           13.695055261831609
_cell_length_b           44.246667899797487
_cell_length_c            4.772339292589616
_cell_angle_alpha        90.000000000000000
_cell_angle_beta         90.000000000000000
_cell_angle_gamma        90.000000000000000
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
H1    H     0.155653336432372  0.124042831177392  0.641822114485774 0.0100 1.0000                                                                                                                                                                               
H5    H     0.125248251993293  0.033061347087180  0.958610693400077 0.0100 1.0000                                                                                                                                                                               
H9    H     0.595119218938756  0.140271000162110  0.366215458580376 0.0100 1.0000                                                                                                                                                                               
H13   H     0.379466200503593  0.177906866494410  0.608405333454157 0.0100 1.0000                                                                                                                                                                               
H17   H     0.325502462546428  0.135161297222552  0.899290344752947 0.0100 1.0000                                                                                                                                                                               
H21   H     0.375150722455708  0.032823788581600  0.231256487870731 0.0100 1.0000                                                                                                                                                                               
H25   H     0.448752881544194  0.045676105102545  0.509488241682591 0.0100 1.0000                                                                                                                                                                               
H29   H     0.457399854942052  0.107991283384015  0.530478718669394 0.0100 1.0000                                                                                                                                                                               
H33   H     0.387951980581091  0.079445022087282  0.980254958255186 0.0100 1.0000                                                                                                                                                                               
H37   H     0.019317631757728  0.105565109452956  0.896113360577420 0.0100 1.0000                                                                                                                                                                               
H41   H     0.254596571620489  1.002240061890823  0.862384926241446 0.0100 1.0000                                                                                                                                                                               
H45   H     0.564901608530353  0.067276716573312  0.274200222516816 0.0100 1.0000                                                                                                                                                                               
H49   H     0.699841652805018  0.182248288636721  0.240064689153922 0.0100 1.0000                                                                                                                                                                               
H53   H     0.497651161486394  0.210611299996585  0.504803653853248 0.0100 1.0000                                                                                                                                                                               
H57   H     0.369752627520797  0.866338531538925  0.629114004764670 0.0100 1.0000                                                                                                                                                                               
H61   H     0.326373504256285  0.771336952250343  0.799784745633575 0.0100 1.0000                                                                                                                                                                               
H65   H     0.803699842125633  0.885945396992255  0.377375753534783 0.0100 1.0000                                                                                                                                                                               
H69   H     0.599708846206893  0.931705043934890  0.626972666548859 0.0100 1.0000                                                                                                                                                                               
H73   H     0.541023108665784  0.886161941906683  0.876155978325058 0.0100 1.0000                                                                                                                                                                               
H77   H     0.587312087243882  0.780564731358251  0.115371394006928 0.0100 1.0000                                                                                                                                                                               
H81   H     0.659044899763508  0.789326309995149  0.410324438234304 0.0100 1.0000                                                                                                                                                                               
H85   H     0.671289416506201  0.851932964043629  0.491019874703221 0.0100 1.0000                                                                                                                                                                               
H89   H     0.602669783973468  0.829576291460231  0.916035961350988 0.0100 1.0000                                                                                                                                                                               
H93   H     0.232855067398426  0.846440771089776  0.845751662902009 0.0100 1.0000                                                                                                                                                                               
H97   H     0.454361673404657  0.739354639233268  0.651333751261331 0.0100 1.0000                                                                                                                                                                               
H101  H     0.778391311846514  0.814951327701992  0.208066042058678 0.0100 1.0000                                                                                                                                                                               
H105  H     0.910654728905389  0.929397090919986  0.301140528673117 0.0100 1.0000                                                                                                                                                                               
H109  H     0.718730453610151  0.968922027938170  0.597782966467613 0.0100 1.0000                                                                                                                                                                               
H113  H     0.086874625290320  0.765513070814143  0.667307465375949 0.0100 1.0000                                                                                                                                                                               
H117  H     0.145127705020080  0.794557450048090  0.755466512297900 0.0100 1.0000                                                                                                                                                                               
H121  H     0.173333866985265  0.765117717138517  0.131491062762754 0.0100 1.0000                                                                                                                                                                               
H125  H     0.264284576908977  0.771522061546118  0.318803644952685 0.0100 1.0000                                                                                                                                                                               
H129  H     0.058829571329852  0.541556990942445  0.754766027952660 0.0100 1.0000                                                                                                                                                                               
H133  H     0.111746804774377  0.514216618471272  0.985983620326020 0.0100 1.0000                                                                                                                                                                               
H137  H     0.010239435841666  0.504037563291046  0.768825861847988 0.0100 1.0000                                                                                                                                                                               
H141  H     0.170882118765188  0.489344755721741  0.603145334153500 0.0100 1.0000                                                                                                                                                                               
C1    C     0.419978804941394  0.108824649349659  0.325682491092466 0.0100 1.0000                                                                                                                                                                               
C5    C     0.266542804828886  0.091961881085093  0.517785683383333 0.0100 1.0000                                                                                                                                                                               
C9    C     0.180839636892372  0.100731897506901  0.654305393675681 0.0100 1.0000                                                                                                                                                                               
C13   C     0.129578170560876  0.079197775332499  0.811133768719315 0.0100 1.0000                                                                                                                                                                               
C17   C     0.164939347574207  0.049625558512853  0.834096887496204 0.0100 1.0000                                                                                                                                                                               
C21   C     0.248919754995258  0.041694064562578  0.688536025063027 0.0100 1.0000                                                                                                                                                                               
C25   C     0.301507434253340  0.062256703233785  0.523228509031516 0.0100 1.0000                                                                                                                                                                               
C29   C     0.390823175325880  0.052724196434964  0.362589209826228 0.0100 1.0000                                                                                                                                                                               
C33   C     0.430009079857263  0.078083805036181  0.176415473836035 0.0100 1.0000                                                                                                                                                                               
C37   C     0.456223220860755  0.134749143448839  0.152382692034240 0.0100 1.0000                                                                                                                                                                               
C41   C     0.547753259771031  0.148108986941637  0.196991178973325 0.0100 1.0000                                                                                                                                                                               
C45   C     0.579317893866976  0.171999911352600  1.027221012234285 0.0100 1.0000                                                                                                                                                                               
C49   C     0.518136141105255  0.182548715724926  0.810567278416499 0.0100 1.0000                                                                                                                                                                               
C53   C     0.427197848625680  0.169286003335608  0.770148594332570 0.0100 1.0000                                                                                                                                                                               
C57   C     0.396639989543331  0.145392808049958  0.936878763438637 0.0100 1.0000                                                                                                                                                                               
C61   C     0.632742932896044  0.854932777450446  0.289699521832545 0.0100 1.0000                                                                                                                                                                               
C65   C     0.478841315475382  0.835521109945572  0.464972635775481 0.0100 1.0000                                                                                                                                                                               
C69   C     0.392884423398733  0.842903764743266  0.608083220120329 0.0100 1.0000                                                                                                                                                                               
C73   C     0.337929561830164  0.819515848550090  0.723597007217532 0.0100 1.0000                                                                                                                                                                               
C77   C     0.369235955760019  0.789456734278351  0.705349515645482 0.0100 1.0000                                                                                                                                                                               
C81   C     0.455693859558756  0.783052519135635  0.561207114844765 0.0100 1.0000                                                                                                                                                                               
C85   C     0.511874072999979  0.805898194537977  0.433285038160932 0.0100 1.0000                                                                                                                                                                               
C89   C     0.602581431031078  0.798518384992592  0.268784650882827 0.0100 1.0000                                                                                                                                                                               
C93   C     0.643171367270069  0.825969206400305  0.112595677313140 0.0100 1.0000                                                                                                                                                                               
C97   C     0.668271798601082  0.882812288729206  0.142579417815337 0.0100 1.0000                                                                                                                                                                               
C101  C     0.758732935709198  0.895648325542313  0.211101620021322 0.0100 1.0000                                                                                                                                                                               
C105  C     0.792164445588858  0.921169203138715  0.068391074457532 0.0100 1.0000                                                                                                                                                                               
C109  C     0.734437719036756  0.934229842646013  0.855689797150144 0.0100 1.0000                                                                                                                                                                               
C113  C     0.644538145765753  0.921401272481493  0.789073821096872 0.0100 1.0000                                                                                                                                                                               
C117  C     0.611844874526213  0.895766270260857  0.930023785569143 0.0100 1.0000                                                                                                                                                                               
C121  C     0.077642317388923  0.517607520533890  0.779503154274665 0.0100 1.0000                                                                                                                                                                               
O1    O     0.316221567562382  0.114338928706307  0.376230968247568 0.0100 1.0000                                                                                                                                                                               
O5    O     0.045860072747245  0.085494027655970  0.949470849038975 0.0100 1.0000                                                                                                                                                                               
O9    O     0.282923500308849  0.012266580358305  0.694475166239700 0.0100 1.0000                                                                                                                                                                               
O13   O     0.529086205310064  0.072439571446487  1.100772462525778 0.0100 1.0000                                                                                                                                                                               
O17   O     0.667201833209936  0.186217864495347  0.054597023622677 0.0100 1.0000                                                                                                                                                                               
O21   O     0.550367274440363  0.205984720486941  0.646495514165229 0.0100 1.0000                                                                                                                                                                               
O25   O     0.529289906394031  0.859443661100876  0.349978937531826 0.0100 1.0000                                                                                                                                                                               
O29   O     0.251871911752433  0.824923631870560  0.859496297056013 0.0100 1.0000                                                                                                                                                                               
O33   O     0.488934514858138  0.754329188281394  0.531721332551891 0.0100 1.0000                                                                                                                                                                               
O37   O     0.743013937630813  0.821454144988968  1.037894456236227 0.0100 1.0000                                                                                                                                                                               
O41   O     0.880673591439671  0.934668699482810  0.115623543315950 0.0100 1.0000                                                                                                                                                                               
O45   O     0.770189544995167  0.959140116845667  0.722044617897687 0.0100 1.0000                                                                                                                                                                               
O49   O     0.101510702831017  0.778828485028851  0.827383390598348 0.0100 1.0000                                                                                                                                                                               
O53   O     0.205524512459262  0.759219087588639  0.307644697278432 0.0100 1.0000                                                                                                                                                                               
O57   O     0.142669318037075  0.509330173098346  0.556040409257668 0.0100 1.0000                                                                                                                                                                               
