##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_0
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 5.494722412273337
_cell_length_b 6.916037479965961
_cell_length_c 11.684681351161128
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.999999999999972
_cell_angle_gamma 89.999999999999986
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N 0.868388045517939 0.924175612192413 0.880007701187640
C0_0_0_0_0_0 C 0.861771935631412 1.064109720130707 0.800405913170325
C1_0_0_0_0_0 C 0.684624935380239 0.918790709424673 0.955832236058400
C2_0_0_0_0_0 C 0.676032693492984 1.200995142178871 0.792491642984920
H0_0_0_0_0_0 H 1.012530063214012 1.068309243190218 0.739473074677969
C3_0_0_0_0_0 C 0.491470519848310 1.049911365881916 0.955375796669369
H1_0_0_0_0_0 H 0.689275741718849 0.803396671364407 1.019689410319724
C4_0_0_0_0_0 C 0.486849541062755 1.193859136433347 0.871896722072963
H2_0_0_0_0_0 H 0.681726680411694 1.309802927855218 0.725209889809815
H3_0_0_0_0_0 H 0.346682199411617 1.038059818070497 1.018567079302987
H4_0_0_0_0_0 H 0.338411696195680 1.298005177703391 0.868727461109143
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_21
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 17.322773039070146
_cell_length_b 8.877124182672540
_cell_length_c 11.590620669835387
_cell_angle_alpha 90.000000000000014
_cell_angle_beta 90.000000000000014
_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
N0_0_0_0_0_0 N 0.386655137324098 1.398386853870506 0.507148372824054
C0_0_0_0_0_0 C 0.334976630086610 1.332320937509628 0.577204072040220
C1_0_0_0_0_0 C 0.422173520590128 1.309735147048907 0.429669149263318
C2_0_0_0_0_0 C 0.316477190898050 1.179492493724030 0.572814574050799
H0_0_0_0_0_0 H 0.306733059894759 1.404666021493806 0.640699247590160
C3_0_0_0_0_0 C 0.407881150597924 1.155725998215676 0.418730320833381
H1_0_0_0_0_0 H 0.464418838795680 1.363629123256148 0.373152524503244
C4_0_0_0_0_0 C 0.353737074693953 1.089229884701817 0.491716586036363
H2_0_0_0_0_0 H 0.273403689220730 1.134279323556629 0.631765551390647
H3_0_0_0_0_0 H 0.438560498868688 1.090940564529814 0.353473492155940
H4_0_0_0_0_0 H 0.340636231354112 0.969551177025859 0.485310303103779
H0_2_0_0_0_0 H 0.406874503809700 1.661046482883827 0.607482449534071
C0_2_0_0_0_0 C 0.377366202515651 1.731234812709779 0.671215307379723
N0_2_0_0_0_0 N 0.422010780488192 1.804814862137584 0.747438425872658
C2_2_0_0_0_0 C 0.296876702802871 1.739514282118618 0.671143050798130
C0_2_1_0_0_0 C 0.386073918454267 1.889494102843797 0.827009820026411
C4_2_0_0_0_0 C 0.260378555397653 1.827558557329479 0.754502549142535
H2_2_0_0_0_0 H 0.263362683650751 1.678283839906675 0.606943976961997
H0_2_1_0_0_0 H 0.422662785116837 1.949956785105774 0.888223443570552
C2_2_1_0_0_0 C 0.306045793089884 1.903864494943431 0.834400615089887
H4_2_0_0_0_0 H 0.197697756866106 1.836264975638136 0.757104647011790
H2_2_1_0_0_0 H 0.280839977421109 1.973747940040310 0.901754265343915
H1_3_0_0_0_0 H 0.338949011722635 1.654252343926222 0.389468242115492
C1_3_0_0_0_0 C 0.371625939168617 1.720062211954885 0.326499746482675
N0_3_0_0_0_0 N 0.330699732975538 1.803518268245136 0.251722545547680
C3_3_0_0_0_0 C 0.452091569270124 1.713496690374342 0.327235780291378
C1_3_1_0_0_0 C 0.370605711547056 1.883806391388779 0.173664741529204
C4_3_0_0_0_0 C 0.492678879509649 1.797012031221755 0.245419314057486
H3_3_0_0_0_0 H 0.481628395352071 1.644181908259115 0.390922500957281
H1_3_1_0_0_0 H 0.337167860645181 1.952363493829339 0.113400739782368
C3_3_1_0_0_0 C 0.451031338017572 1.883831758725124 0.166870317020652
H4_3_0_0_0_0 H 0.555494723929612 1.794923996021296 0.242898397778599
H3_3_1_0_0_0 H 0.480301102994628 1.951403978621767 0.101875185608098
H3_0_3_0_0_0 H 0.536064359282154 1.511943221342911 0.648489693148222
C3_0_3_0_0_0 C 0.573797924869377 1.561388662248686 0.583682944805024
C1_0_3_0_0_0 C 0.584108745270225 1.717195791306910 0.579124557183690
C4_0_3_0_0_0 C 0.612217365539746 1.471523317253447 0.503521009310882
N0_0_3_0_0_0 N 0.628912945648849 1.786120812179394 0.500472839406139
H1_0_3_0_0_0 H 0.554281958190425 1.789174598076471 0.641298117379704
C2_0_3_0_0_0 C 0.658932444965138 1.541390888103844 0.421514529399295
H4_0_3_0_0_0 H 0.605740735262044 1.349550626306294 0.504848928792774
C0_0_3_0_0_0 C 0.665119806073278 1.698019573993562 0.423205260848840
H2_0_3_0_0_0 H 0.690474551913426 1.476360815776462 0.357334501969017
H0_0_3_0_0_0 H 0.701391276379255 1.754221078631389 0.359196243808856
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_2
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
_cell_length_a 8.823303375307969
_cell_length_b 11.681838749761610
_cell_length_c 17.390210274689451
_cell_angle_alpha 90.000000000000014
_cell_angle_beta 95.630235487078167
_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
N0_0_0_0_0_0 N -0.316371233819768 1.001488494549386 -0.877115321821838
C0_0_0_0_0_0 C -0.239446430676164 0.929206300792540 -0.919183900225905
C1_0_0_0_0_0 C -0.233887201254470 1.076311844945541 -0.831557260194292
C2_0_0_0_0_0 C -0.081174766571245 0.928673599370716 -0.918105596284883
H0_0_0_0_0_0 H -0.306380345095533 0.868069505304619 -0.955952105464137
C3_0_0_0_0_0 C -0.075164345164394 1.081636902978142 -0.826101594234579
H1_0_0_0_0_0 H -0.296741256511158 1.134813350010310 -0.797225966332766
C4_0_0_0_0_0 C 0.002842528393889 1.006438695322892 -0.870404334039709
H2_0_0_0_0_0 H -0.026039162930751 0.868659711397411 -0.954350569645583
H3_0_0_0_0_0 H -0.014291506758795 1.143181111395040 -0.787538158348360
H4_0_0_0_0_0 H 0.126606540667912 1.008468892160362 -0.867793954447617
H1_2_0_0_0_0 H -0.575934121039218 1.108959913871709 -0.905863460956834
C1_2_0_0_0_0 C -0.641039932711294 1.172724539346165 -0.876913457095909
N0_2_0_0_0_0 N -0.725891037957694 1.246417370577665 -0.922139810400061
C3_2_0_0_0_0 C -0.631453930376071 1.174867995802299 -0.796345268924553
C0_2_0_0_0_0 C -0.804635307234831 1.325504243547789 -0.886633855552655
C4_2_0_0_0_0 C -0.712923338664263 1.258208923304618 -0.760408570420705
H3_2_0_0_0_0 H -0.560430146426117 1.113138538540621 -0.762631464717100
C2_2_0_0_0_0 C -0.801532925857802 1.335316212767409 -0.806559314178702
H0_2_0_0_0_0 H -0.873845364439193 1.384820192710833 -0.923827783205514
H4_2_0_0_0_0 H -0.706971862167815 1.263173414827548 -0.697683404973183
H2_2_0_0_0_0 H -0.867265730810727 1.402357094288518 -0.781740938977826
H0_3_0_0_0_0 H -0.571402204639952 0.887191497710646 -0.829523942398293
C0_3_0_0_0_0 C -0.639625208330142 0.826381940336385 -0.865956132218200
N0_3_0_0_0_0 N -0.714073479014935 0.745448963279788 -0.829738658814840
C2_3_0_0_0_0 C -0.645092648314873 0.835583521900524 -0.946156284292587
C1_3_0_0_0_0 C -0.796760891423035 0.669552386512292 -0.874181838124276
C4_3_0_0_0_0 C -0.730775692367119 0.756084431445803 -0.991639059157395
H2_3_0_0_0_0 H -0.583229074449774 0.903863748194549 -0.972016366329472
C3_3_0_0_0_0 C -0.807724307450254 0.671044572251786 -0.954814785110859
H1_3_0_0_0_0 H -0.858582051090001 0.604758961747906 -0.844346958821842
H4_3_0_0_0_0 H -0.737511224053907 0.760338839793853 -1.054410143971243
H3_3_0_0_0_0 H -0.875312793073334 0.606673774538052 -0.988007760690126
H2_1_0_0_0_0 H -0.421949284538246 1.351767215912413 -0.810757078687752
C2_1_0_0_0_0 C -0.363343338167259 1.419393630763316 -0.839126796325017
C0_1_0_0_0_0 C -0.205327068445541 1.428867565426943 -0.825970600204801
C4_1_0_0_0_0 C -0.442042175189007 1.497232865089458 -0.889025516769055
N0_1_0_0_0_0 N -0.124060671647050 1.509426365758623 -0.858707859291532
H0_1_0_0_0_0 H -0.141794443507631 1.368681129722498 -0.786991403540956
C3_1_0_0_0_0 C -0.359535343430843 1.581667814908139 -0.923274945058249
H4_1_0_0_0_0 H -0.565318606314242 1.492243446041256 -0.901016959469075
C1_1_0_0_0_0 C -0.201777311865302 1.584277005039448 -0.906153384681873
H3_1_0_0_0_0 H -0.414520558733747 1.644564133227332 -0.962925978344381
H1_1_0_0_0_0 H -0.134904918997833 1.650282404493362 -0.931838436426180
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_3
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 5.589819332461749
_cell_length_b 11.377744321605880
_cell_length_c 14.080487473353168
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 89.482483037123842
_cell_angle_gamma 90.000000000000014
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N -0.376990995465043 0.110733007315407 -0.960366314366179
C0_0_0_0_0_0 C -0.554883897588886 0.189006121204717 -0.948814505447577
C1_0_0_0_0_0 C -0.394997296996277 0.035294605108337 -1.033290289838802
C2_0_0_0_0_0 C -0.752788032514616 0.195290141943671 -1.008323056252406
H0_0_0_0_0_0 H -0.541069605943386 0.249561695084098 -0.888923408077752
C3_0_0_0_0_0 C -0.586172598415718 0.034270273985949 -1.096331507585406
H1_0_0_0_0_0 H -0.249425844556658 -0.027904252864402 -1.042552760417261
C4_0_0_0_0_0 C -0.768776997522091 0.116439051691281 -1.083727302322178
H2_0_0_0_0_0 H -0.892276350979669 0.260132032557794 -0.995052126455343
H3_0_0_0_0_0 H -0.589887815575873 -0.029741592199911 -1.153810177730320
H4_0_0_0_0_0 H -0.920542106720435 0.118970093221959 -1.131640431863828
H4_3_0_0_0_0 H 0.019741680727617 0.002112148744860 -0.906087977522236
C4_3_0_0_0_0 C 0.043524011988886 -0.064827740142542 -0.851642417942465
C2_3_0_0_0_0 C 0.245156610889588 -0.136925972167783 -0.850591152898504
C3_3_0_0_0_0 C -0.129974831935010 -0.079725441967231 -0.780928849341621
C0_3_0_0_0_0 C 0.264384105176590 -0.220414388557260 -0.778492739684284
H2_3_0_0_0_0 H 0.385401377244878 -0.129003995102833 -0.904340158991060
C1_3_0_0_0_0 C -0.095367173131478 -0.165971559674809 -0.711894781160826
H3_3_0_0_0_0 H -0.290364013698363 -0.025302107786660 -0.779975407748921
N0_3_0_0_0_0 N 0.098678778126888 -0.235695871571663 -0.709991427097409
H0_3_0_0_0_0 H 0.421091384627403 -0.277618746762382 -0.775418170936300
H1_3_0_0_0_0 H -0.226913114604156 -0.180739118213943 -0.655083124095135
H0_1_0_0_0_0 H -0.043726092627543 0.199678131308875 -0.831070729050514
C0_1_0_0_0_0 C -0.062175783968876 0.274430482555041 -0.782893710986474
N0_1_0_0_0_0 N 0.108855826630529 0.357211395453772 -0.788370447575044
C2_1_0_0_0_0 C -0.258059999594712 0.281213054010781 -0.720975048226465
C1_1_0_0_0_0 C 0.085736025143477 0.450791317294295 -0.730945208004788
C4_1_0_0_0_0 C -0.279734613884835 0.379147996353363 -0.662025682646050
H2_1_0_0_0_0 H -0.391826814169812 0.211596109471732 -0.719448455965508
C3_1_0_0_0_0 C -0.104570549613956 0.466231619441764 -0.667332399478523
H1_1_0_0_0_0 H 0.225505161704004 0.517609047012380 -0.736360034936591
H4_1_0_0_0_0 H -0.429858436998716 0.387118238425565 -0.612719013266185
H3_1_0_0_0_0 H -0.114434853685368 0.545381389833000 -0.623983515887103
H2_2_0_0_0_0 H 0.068508949703490 0.075544639268474 -0.641740041668320
C2_2_0_0_0_0 C 0.216360855745908 0.094329920234938 -0.594333817053082
C0_2_0_0_0_0 C 0.222263299830071 0.199825211097433 -0.543843624255892
C4_2_0_0_0_0 C 0.401637372403084 0.013984737114925 -0.581689275979343
N0_2_0_0_0_0 N 0.397710497250165 0.228672592138272 -0.483694458911842
H0_2_0_0_0_0 H 0.078307725737963 0.263931449921776 -0.551668048672191
C3_2_0_0_0_0 C 0.586443230721840 0.043511998422866 -0.520292818684237
H4_2_0_0_0_0 H 0.400912245502323 -0.070880133301250 -0.617457333877726
C1_2_0_0_0_0 C 0.577254376806129 0.151187408719927 -0.472932692029416
H3_2_0_0_0_0 H 0.734130412071422 -0.017021737816276 -0.508390832928654
H1_2_0_0_0_0 H 0.717526210503713 0.176923597040979 -0.423274344728834
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 11.508055423956639
_cell_length_b 5.549953512979652
_cell_length_c 13.938472610539050
_cell_angle_alpha 89.999999999999972
_cell_angle_beta 90.102212331633865
_cell_angle_gamma 90.000000000000014
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N -0.115803867375989 0.572870696956038 0.841498471614884
C0_0_0_0_0_0 C -0.035826294595488 0.397418098553699 0.848966820871366
C1_0_0_0_0_0 C -0.209987532016144 0.555616819463109 0.897731286977456
C2_0_0_0_0_0 C -0.045725514752669 0.203249488500826 0.912064677280939
H0_0_0_0_0_0 H 0.039096412381507 0.410527159907770 0.801254396645634
C3_0_0_0_0_0 C -0.228767766028538 0.366803661550580 0.962001476251110
H1_0_0_0_0_0 H -0.274727616360616 0.698446342736105 0.890480337646761
C4_0_0_0_0_0 C -0.144378116018819 0.187577358272382 0.969666181011939
H2_0_0_0_0_0 H 0.021760857057295 0.065855030336347 0.915169058945008
H3_0_0_0_0_0 H -0.308711415243153 0.359985084742195 1.003536393517820
H4_0_0_0_0_0 H -0.155776936073914 0.037430686343984 1.019028749412680
H1_2_0_0_0_0 H -0.009263524541048 0.906683539589031 0.739185126265695
C1_2_0_0_0_0 C 0.047687946341219 0.899178122379547 0.676633906597133
C3_2_0_0_0_0 C 0.041057191752037 0.702294001971254 0.614534923026487
N0_2_0_0_0_0 N 0.122089664589515 1.083190956003708 0.664466455027933
H3_2_0_0_0_0 H -0.020284337354728 0.557279935904249 0.628576847406213
C4_2_0_0_0_0 C 0.115375856755431 0.694113263339574 0.535730945571099
C0_2_0_0_0_0 C 0.193379336695118 1.072405459129353 0.588402936791093
C2_2_0_0_0_0 C 0.193669531955889 0.882902963106691 0.522607703076778
H4_2_0_0_0_0 H 0.112452977559518 0.543229442914531 0.485807094287116
H0_2_0_0_0_0 H 0.253859947498983 1.222291915298179 0.578852183941555
H2_2_0_0_0_0 H 0.254620440650930 0.884864798072987 0.462938448550392
H1_1_0_0_0_0 H -0.229286390299108 0.713647872630960 0.656262457128723
C1_1_0_0_0_0 C -0.293077900391338 0.859250976409840 0.653291177749681
C3_1_0_0_0_0 C -0.285961375288673 1.049082502939797 0.718671494516246
N0_1_0_0_0_0 N -0.375434845423282 0.842228582290978 0.585271062523427
H3_1_0_0_0_0 H -0.216790989044900 1.051706000794280 0.772076464194163
C4_1_0_0_0_0 C -0.369083273269521 1.231499392673491 0.713803123176595
C0_1_0_0_0_0 C -0.454941601554674 1.019315574003083 0.581468921782739
C2_1_0_0_0_0 C -0.455348554958804 1.216085740800926 0.643783994530785
H4_1_0_0_0_0 H -0.366958895179466 1.382204884758282 0.763740360787017
H0_1_0_0_0_0 H -0.521305661875825 1.005685299899317 0.525584430768246
H2_1_0_0_0_0 H -0.521646065990704 1.354937455702159 0.637147195113359
H4_3_1_0_0_0 H 0.222570873641700 0.481902978321810 0.723110444114632
C4_3_1_0_0_0 C 0.294171445257813 0.507933383743150 0.773294240958139
C2_3_1_0_0_0 C 0.316169962876523 0.336164188538154 0.843976457111706
C3_3_1_0_0_0 C 0.365873501525758 0.710010597429204 0.768441672964085
H2_3_1_0_0_0 H 0.262387320032488 0.175183085568557 0.849403399620100
C0_3_1_0_0_0 C 0.408961130926334 0.372462259806854 0.906973548980221
C1_3_1_0_0_0 C 0.456500394714061 0.730894637688143 0.834528616540440
H3_3_1_0_0_0 H 0.352318954019638 0.849163079090488 0.714579925946624
N0_3_1_0_0_0 N 0.478713525471896 0.566588111298236 0.902834379603939
H0_3_1_0_0_0 H 0.429616906967730 0.241897484120864 0.963401551275114
H1_3_1_0_0_0 H 0.513996014058809 0.887373931030144 0.832624656641990
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_11
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 2_1'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
_cell_length_a 8.796734517889094
_cell_length_b 8.959507679141272
_cell_length_c 11.314327458463527
_cell_angle_alpha 90.000000000000014
_cell_angle_beta 89.999999999999986
_cell_angle_gamma 89.999999999999986
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N 0.990942576246133 0.911251663800961 0.499916152768216
C0_0_0_0_0_0 C 1.091123225679494 0.976076466279213 0.573445640668720
C1_0_0_0_0_0 C 0.913502143670284 1.001703631239215 0.426640157648265
C2_0_0_0_0_0 C 1.118966693378739 1.129240717279859 0.576348186599174
H0_0_0_0_0_0 H 1.152735742547586 0.902559584505204 0.633729933671740
C3_0_0_0_0_0 C 0.931112138666775 1.156364748707538 0.424600958542535
H1_0_0_0_0_0 H 0.832769850651757 0.949248328011778 0.366155767412344
C4_0_0_0_0_0 C 1.036663938264648 1.221509836518663 0.500640363626609
H2_0_0_0_0_0 H 1.203766894841824 1.173330606440359 0.637020662724249
H3_0_0_0_0_0 H 0.863153995608642 1.223398958245566 0.364223253871968
H4_0_0_0_0_0 H 1.054662361691231 1.341744405449589 0.500771619681300
H0_1_0_0_0_0 H 0.936017060911950 0.653183033153553 0.614367135249065
C0_1_0_0_0_0 C 0.998595517149004 0.580581862517847 0.674854377055462
N0_1_0_0_0_0 N 0.916285810441096 0.500787693891216 0.752332704258277
C2_1_0_0_0_0 C 1.156978278535712 0.575037965372375 0.668939459418029
C0_1_1_0_0_0 C 0.992960015920411 0.412514159684111 0.827413125145213
C4_1_0_0_0_0 C 1.235041156711100 0.483219081014196 0.747783111098018
H2_1_0_0_0_0 H 1.218258644247727 0.641088833838175 0.603709969429761
H0_1_1_0_0_0 H 0.925906055762223 0.346829882252999 0.889859323880153
C2_1_1_0_0_0 C 1.151001087049973 0.400559526802079 0.829095437708341
H4_1_0_0_0_0 H 1.358624709510664 0.476373433883535 0.745746892334890
H2_1_1_0_0_0 H 1.205843352704923 0.327596308692030 0.893085713247920
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_6
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 5.564520329945174
_cell_length_b 11.540415217163464
_cell_length_c 20.840511188786440
_cell_angle_alpha 89.999999999999986
_cell_angle_beta 90.000000000000000
_cell_angle_gamma 90.000000000000028
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N 0.604899126423710 0.632447468029960 0.392602456590695
C0_0_0_0_0_0 C 0.586283503527562 0.539752850233050 0.431189695093087
C1_0_0_0_0_0 C 0.432076981238706 0.713377889539687 0.397172498992454
C2_0_0_0_0_0 C 0.398788325847754 0.523311982092350 0.474725958190849
H0_0_0_0_0_0 H 0.727071023344267 0.474286001671161 0.426758308710507
C3_0_0_0_0_0 C 0.239227625150370 0.705731412837187 0.439819033736788
H1_0_0_0_0_0 H 0.445951771466659 0.787175452217146 0.364544205780012
C4_0_0_0_0_0 C 0.222123364438435 0.608579790437874 0.479334821311825
H2_0_0_0_0_0 H 0.391086135173739 0.444479007424558 0.503328349001822
H3_0_0_0_0_0 H 0.103885501437898 0.773858369999144 0.441480678763223
H4_0_0_0_0_0 H 0.072885906104226 0.599032057077655 0.512708584237650
H1_1_2_0_0_0 H 0.960247981073503 0.737130202376445 0.323326885713166
C1_1_2_0_0_0 C 0.947207367631256 0.798759214287997 0.283699048877483
N0_1_2_0_0_0 N 1.126936912341667 0.875703995173661 0.277513125588631
C3_1_2_0_0_0 C 0.748253750991190 0.795258431696708 0.242967684740856
C0_1_2_0_0_0 C 1.109991795122777 0.952650615912065 0.229393578946396
C4_1_2_0_0_0 C 0.733290994900603 0.875733306065851 0.193262811743067
H3_1_2_0_0_0 H 0.607110969254214 0.731431389856466 0.250613340808798
C2_1_2_0_0_0 C 0.917881145316410 0.956511784675706 0.186419966847957
H0_1_2_0_0_0 H 1.257200176720260 1.014741445576410 0.224561244412762
H4_1_2_0_0_0 H 0.581020683521906 0.875423778515099 0.160471270147372
H2_1_2_0_0_0 H 0.914866869211031 1.021569666092055 0.148562858417897
H4_2_0_0_0_0 H 0.543157934246070 0.978626007436868 0.314298763944037
C4_2_0_0_0_0 C 0.558733477567585 1.049022818982661 0.348875025467402
C2_2_0_0_0_0 C 0.379147894136915 1.066359363003092 0.394495620153936
C3_2_0_0_0_0 C 0.755944117960369 1.123535647203355 0.348649796576170
C0_2_0_0_0_0 C 0.402914399449894 1.157679964320244 0.437950503614321
H2_2_0_0_0_0 H 0.221842886469319 1.010181819443789 0.395741255296172
C1_2_0_0_0_0 C 0.764881842542420 1.211847505221337 0.394286902890109
H3_2_0_0_0_0 H 0.900563248962970 1.113823866117876 0.313927791571066
N0_2_0_0_0_0 N 0.592618439442120 1.229829405098112 0.438259371411329
H0_2_0_0_0_0 H 0.265401502540483 1.175354363224753 0.474230761889370
H1_2_0_0_0_0 H 0.918127394911487 1.270919356754698 0.395676196416042
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_10
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 13.500485529032273
_cell_length_b 5.560427831849688
_cell_length_c 13.545580505296899
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 62.054374247824505
_cell_angle_gamma 90.000000000000014
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N -0.394349477220448 0.982634302151927 0.917854461982626
C0_0_0_0_0_0 C -0.360295794996578 1.170672623736569 0.956680329795893
C1_0_0_0_0_0 C -0.318725394042464 0.810254765119060 0.863014187393761
C2_0_0_0_0_0 C -0.251334900225441 1.192806165575757 0.942418056981750
H0_0_0_0_0_0 H -0.423966104090833 1.308379329155733 1.000470498265376
C3_0_0_0_0_0 C -0.207898922964200 0.817296928509595 0.844151349147245
H1_0_0_0_0_0 H -0.348227898549603 0.658603382225228 0.832650135248364
C4_0_0_0_0_0 C -0.173521702655549 1.012997765912565 0.884901631597206
H2_0_0_0_0_0 H -0.227242469179402 1.349005917122863 0.974842563615380
H3_0_0_0_0_0 H -0.150350052092630 0.672412488528707 0.798597776510589
H4_0_0_0_0_0 H -0.087792301780735 1.026980302761564 0.872058976440847
H4_3_0_0_0_0 H -0.334166886772478 1.165194725441157 0.705231414973628
C4_3_0_0_0_0 C -0.281783676367448 1.312968519732104 0.655258232606275
C2_3_0_0_0_0 C -0.327135760795504 1.499499074855404 0.620411466119702
C3_3_0_0_0_0 C -0.167987160861918 1.320899761794973 0.625293465798973
C0_3_0_0_0_0 C -0.256665425862092 1.685886828675936 0.557428407129775
H2_3_0_0_0_0 H -0.415527332546433 1.503099211512484 0.641615774855945
C1_3_0_0_0_0 C -0.104199490523882 1.514377467031684 0.561475394181487
H3_3_0_0_0_0 H -0.128926039286503 1.178546016401860 0.650207627475334
N0_3_0_0_0_0 N -0.146813206301391 1.695499393731695 0.527465949621630
H0_3_0_0_0_0 H -0.290980265224494 1.834909020137611 0.530408567665949
H1_3_0_0_0_0 H -0.014557954895316 1.521510763223596 0.535935654264429
H3_2_1_0_0_0 H -0.381587572089639 0.683077169757041 1.091733158416382
C3_2_1_0_0_0 C -0.393781430705980 0.673297332369844 1.176991693286479
C1_2_1_0_0_0 C -0.454538693998380 0.483433412723263 1.246388952514377
C4_2_1_0_0_0 C -0.351666822576625 0.850024429749578 1.220239034993413
H1_2_1_0_0_0 H -0.488630015673942 0.342991184370335 1.214558577442495
N0_2_1_0_0_0 N -0.476031074966421 0.462116302106072 1.353310271502747
C2_2_1_0_0_0 C -0.373405577196324 0.830685542896569 1.331218457187098
H4_2_1_0_0_0 H -0.303809296151093 1.001143245316588 1.168887064418628
C0_2_1_0_0_0 C -0.435974441581420 0.635131547842669 1.394194764399181
H2_2_1_0_0_0 H -0.343610836465602 0.966402032552207 1.368927879491592
H0_2_1_0_0_0 H -0.455848095646000 0.619392328697513 1.481937071231261
H0_1_1_0_0_0 H 0.032452284128723 1.304578710786158 0.711589862467363
C0_1_1_0_0_0 C 0.059883109745046 1.457231104431257 0.743475907789596
N0_1_1_0_0_0 N 0.030045453872737 1.455611828047288 0.853002028590541
C2_1_1_0_0_0 C 0.122735398123621 1.640373069969118 0.670587716575614
C1_1_1_0_0_0 C 0.064056633714150 1.641855179382743 0.892836230198647
C4_1_1_0_0_0 C 0.157869752440444 1.831848926653994 0.713000676909136
H2_1_1_0_0_0 H 0.143091165912271 1.630804226808447 0.582820864865324
C3_1_1_0_0_0 C 0.128148443172268 1.832326660145419 0.826431547686144
H1_1_1_0_0_0 H 0.038129141898838 1.641689029384629 0.982323532127938
H4_1_1_0_0_0 H 0.207306371647314 1.978011480534149 0.658812887726838
H3_1_1_0_0_0 H 0.153047397406801 1.979156089964678 0.863296694831114
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 6.968837231227767
_cell_length_b 5.548918215971385
_cell_length_c 23.060650612357534
_cell_angle_alpha 90.000000000000014
_cell_angle_beta 89.699358268862852
_cell_angle_gamma 90.000000000000014
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N -0.676913218158430 0.305411735874989 0.559555021689929
C0_0_0_0_0_0 C -0.667877996474741 0.120386928899835 0.522035709558117
C1_0_0_0_0_0 C -0.819320148155184 0.301635597974087 0.598993836894600
C2_0_0_0_0_0 C -0.797745494070510 -0.071179936381450 0.522295055147299
H0_0_0_0_0_0 H -0.550547989581695 0.122619460605703 0.490414692724355
C3_0_0_0_0_0 C -0.955218415773256 0.117639339191094 0.602954808144483
H1_0_0_0_0_0 H -0.826520200963882 0.453366550943431 0.629126713850562
C4_0_0_0_0_0 C -0.944351626153310 -0.072861075588215 0.563653749667756
H2_0_0_0_0_0 H -0.782928048568632 -0.217032897572501 0.491030542760978
H3_0_0_0_0_0 H -1.066301046610338 0.125648020154629 0.636275139057808
H4_0_0_0_0_0 H -1.047717856605635 -0.219907327988243 0.565241486667701
H2_2_0_0_0_0 H -0.562230816431900 0.753779723197149 0.612769691974414
C2_2_0_0_0_0 C -0.453659106713664 0.759948664773518 0.646511964708651
C0_2_0_0_0_0 C -0.318304926451549 0.575516233651095 0.650453425117047
C4_2_0_0_0_0 C -0.445410680174076 0.948566588072236 0.686369352384001
N0_2_0_0_0_0 N -0.178590282774836 0.569817009607600 0.690305492601060
H0_2_0_0_0_0 H -0.323543165262262 0.425184270364449 0.619897614327291
C3_2_0_0_0_0 C -0.302026254496237 0.944596530456937 0.728293728472957
H4_2_0_0_0_0 H -0.548332129517586 1.095999099571955 0.684763803449184
C1_2_0_0_0_0 C -0.172162596753599 0.752936975423866 0.728393452787463
H3_2_0_0_0_0 H -0.289278892544726 1.089019049400849 0.760014216404754
H1_2_0_0_0_0 H -0.056682986364365 0.749259309117567 0.760257714697946
H3_3_0_0_0_0 H -0.715543603148880 0.580352173939050 0.737955673258956
C3_3_0_0_0_0 C -0.707071164242339 0.440998438931989 0.771063477402987
C1_3_0_0_0_0 C -0.832796291006513 0.245271433625359 0.770042732935616
C4_3_0_0_0_0 C -0.573285620223529 0.455691041295017 0.815666144053918
N0_3_0_0_0_0 N -0.830932759463544 0.067648826617370 0.809646274078744
H1_3_0_0_0_0 H -0.941319353592272 0.233324198057908 0.736158809865779
C2_3_0_0_0_0 C -0.571252774095586 0.274378597367314 0.857510652165517
H4_3_0_0_0_0 H -0.473763229991471 0.606638890234487 0.818027670190741
C0_3_0_0_0_0 C -0.701455040401982 0.084553792093374 0.852341589075004
H2_3_0_0_0_0 H -0.473016810538793 0.280502228317893 0.894034378853274
H0_3_0_0_0_0 H -0.702815370549334 -0.059924792144347 0.884523227628038
H4_1_0_0_0_0 H -0.963131258774935 0.606311218635478 0.858976179722483
C4_1_0_0_0_0 C -1.063432582202357 0.602043288280942 0.895367381990777
C2_1_0_0_0_0 C -1.063571094811686 0.411324808366079 0.934741673687696
C3_1_0_0_0_0 C -1.193775634153014 0.789504755517749 0.903761779345882
C0_1_0_0_0_0 C -1.194697980067500 0.416398791660849 0.980636500581224
H2_1_0_0_0_0 H -0.963525954397676 0.261935851351830 0.930396033993415
C1_1_0_0_0_0 C -1.318482156095124 0.779612496752698 0.951288462880117
H3_1_0_0_0_0 H -1.196605335580069 0.942430972196224 0.874147215287128
N0_1_0_0_0_0 N -1.320161843842295 0.596362446938291 0.989406732050102
H0_1_0_0_0_0 H -1.199136260713605 0.268384333299396 1.011851136993984
H1_1_0_0_0_0 H -1.421782277688866 0.923867226761806 0.960077399705453
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_9
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 5.636119712124346
_cell_length_b 7.057205029085694
_cell_length_c 11.321025325096643
_cell_angle_alpha 90.000000000000014
_cell_angle_beta 90.000000000000014
_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
N0_0_0_0_0_0 N 0.341002360698885 0.061730072799976 0.986705318489553
C0_0_0_0_0_0 C 0.521800063586580 -0.057294365662939 0.965487259366675
C1_0_0_0_0_0 C 0.165376841708856 0.068308742574237 0.906420040485857
C2_0_0_0_0_0 C 0.536429715823177 -0.172035295721366 0.865396248685092
H0_0_0_0_0_0 H 0.663271968801279 -0.060563261290079 1.031494974673626
C3_0_0_0_0_0 C 0.165150731093757 -0.040219308346880 0.803349535829385
H1_0_0_0_0_0 H 0.020541405132481 0.166795361739978 0.925890091932747
C4_0_0_0_0_0 C 0.354906860248714 -0.162209247619733 0.781945811607720
H2_0_0_0_0_0 H 0.687003577890344 -0.266535556197345 0.853554920660364
H3_0_0_0_0_0 H 0.019951448940716 -0.028162648561000 0.740314291535139
H4_0_0_0_0_0 H 0.361324731880553 -0.245846258682267 0.701116461149903
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_15
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 5.609107767703247
_cell_length_b 11.516647056575863
_cell_length_c 20.824334955004741
_cell_angle_alpha 90.000000000000028
_cell_angle_beta 89.999999999999957
_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
N0_0_0_0_0_0 N 0.911728609776673 0.742758055018265 1.238889187171661
C0_0_0_0_0_0 C 1.085403450203863 0.662948799993395 1.232976481035866
C1_0_0_0_0_0 C 0.728598968980383 0.717289223632634 1.277920951728243
C2_0_0_0_0_0 C 1.081256494226183 0.556256612234739 1.264729471621072
H0_0_0_0_0_0 H 1.232593251219555 0.686141188070360 1.200910364994792
C3_0_0_0_0_0 C 0.709770353676410 0.613289798733103 1.311910905387796
H1_0_0_0_0_0 H 0.589105974767353 0.783066946844028 1.282018593259636
C4_0_0_0_0_0 C 0.889189831125505 0.530519088965511 1.304759976252023
H2_0_0_0_0_0 H 1.224665624967251 0.493758033254034 1.257732101918228
H3_0_0_0_0_0 H 0.556573430101200 0.597567272970102 1.342757788494460
H4_0_0_0_0_0 H 0.878735697954878 0.446822815535393 1.328946726618480
H1_1_0_0_0_0 H 0.748188048781383 0.835189290188719 1.146546893024176
C1_1_0_0_0_0 C 0.609639285535108 0.849306973930892 1.110382834079155
N0_1_0_0_0_0 N 0.424046107502807 0.775602789614267 1.112776863362186
C3_1_0_0_0_0 C 0.627652979975330 0.938681791890708 1.065355130985416
C0_1_0_0_0_0 C 0.250177806185487 0.789868198121648 1.069213662824701
C4_1_0_0_0_0 C 0.445776633816289 0.952399009679320 1.020365254804281
H3_1_0_0_0_0 H 0.781743997841163 0.996293978201581 1.065112269836979
C2_1_0_0_0_0 C 0.252983131220219 0.876039335647437 1.022160488859103
H0_1_0_0_0_0 H 0.100178892984276 0.729569670402805 1.072169605038915
H4_1_0_0_0_0 H 0.455800301740341 1.021348762130965 0.984619483598822
H2_1_0_0_0_0 H 0.107562883827724 0.882594844180019 0.987775291284435
H4_2_2_0_0_0 H 1.072094115558841 0.895970630131310 1.327559304251073
C4_2_2_0_0_0 C 1.223132994007039 0.890378190194814 1.360213883797836
C3_2_2_0_0_0 C 1.399288774739257 0.975805454359827 1.360356146479274
C2_2_2_0_0_0 C 1.245151167054749 0.797284736723812 1.402605488513982
H3_2_2_0_0_0 H 1.388844499828246 1.051466837757310 1.329114113631612
C1_2_2_0_0_0 C 1.591160648583015 0.963360463887780 1.402445844261700
C0_2_2_0_0_0 C 1.442529309846104 0.793402520275322 1.443377443372671
H2_2_2_0_0_0 H 1.110280754667845 0.729309575318001 1.404557287127807
N0_2_2_0_0_0 N 1.614943331796189 0.874438344280866 1.443618279337488
H1_2_2_0_0_0 H 1.731947239735592 1.028891866180299 1.403351506112714
H0_2_2_0_0_0 H 1.460703098415411 0.722523748638991 1.477873282620568
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_16
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 13.454247462191821
_cell_length_b 5.574509932633961
_cell_length_c 13.467346711829141
_cell_angle_alpha 90.000000000000014
_cell_angle_beta 62.614363156872081
_cell_angle_gamma 90.000000000000014
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N 0.477485771292901 0.847790790325738 0.145593194890018
C0_0_0_0_0_0 C 0.458258550067520 0.877400933954514 0.251853159783802
C1_0_0_0_0_0 C 0.436836888066030 1.016077826702011 0.102644317401842
C2_0_0_0_0_0 C 0.399227301114463 1.071146401864037 0.318540645954350
H0_0_0_0_0_0 H 0.492821046518885 0.740914018895737 0.285435394006434
C3_0_0_0_0_0 C 0.375998371514887 1.215059743054411 0.162822093839503
H1_0_0_0_0_0 H 0.454835056956244 0.993454918009082 0.015440073373512
C4_0_0_0_0_0 C 0.356558874909603 1.243029486103423 0.273147089787886
H2_0_0_0_0_0 H 0.388589335419743 1.087101848144628 0.403451570027889
H3_0_0_0_0_0 H 0.345645912267918 1.346697863795077 0.123495191584001
H4_0_0_0_0_0 H 0.309681397477715 1.396396089575032 0.322512091328306
H1_1_0_0_0_0 H 0.708114538791443 0.732403847968788 0.034778110857542
C1_1_0_0_0_0 C 0.742833632129841 0.582381563823074 0.061000235314167
C3_1_0_0_0_0 C 0.672823659404279 0.395333906734811 0.122801423471613
N0_1_0_0_0_0 N 0.852692690145106 0.591306009855927 0.031206573024474
H3_1_0_0_0_0 H 0.584419482663430 0.399507086730565 0.143819674687360
C4_1_0_0_0_0 C 0.718572990966090 0.207777570684907 0.156962474590136
C0_1_0_0_0_0 C 0.895769013583224 0.408842467902130 0.064266938496235
C2_1_0_0_0_0 C 0.832377054485547 0.215019735719037 0.127288662135750
H4_1_0_0_0_0 H 0.666377383498209 0.060132182673933 0.206506310054843
H0_1_0_0_0_0 H 0.985488073386132 0.415008345990399 0.038382173380452
H2_1_0_0_0_0 H 0.871795454642030 0.071750661702308 0.151632552065758
H3_2_0_0_0_0 H 0.206550844871910 0.857579621669768 0.142908575122506
C3_2_0_0_0_0 C 0.160456837682901 0.717914682876080 0.202988029663112
C1_2_0_0_0_0 C 0.142573383206446 0.735184209672070 0.313339017265240
C4_2_0_0_0_0 C 0.118287793879141 0.518717102652533 0.172168944982946
N0_2_0_0_0_0 N 0.086594853319213 0.570096554440008 0.392028686459977
H1_2_0_0_0_0 H 0.174583880271951 0.889393379993902 0.339883277182895
C2_2_0_0_0_0 C 0.060147110639365 0.345789342851794 0.253014877306147
H4_2_0_0_0_0 H 0.130537834634750 0.496430645920959 0.086892187428672
C0_2_0_0_0_0 C 0.046235929131652 0.378679949667780 0.361443520503596
H2_2_0_0_0_0 H 0.026616594099944 0.186884347527642 0.231888841998821
H0_2_0_0_0_0 H 0.001037228538500 0.247464195127759 0.427550477925210
H3_3_1_0_0_0 H 0.236151322815446 0.713266473575436 0.499556396219033
C3_3_1_0_0_0 C 0.256782009499373 0.565428775519880 0.539700293468205
C1_3_1_0_0_0 C 0.360522385305094 0.557918063050747 0.539676466991311
C4_3_1_0_0_0 C 0.180876422275133 0.379412849930011 0.590641402503569
N0_3_1_0_0_0 N 0.391495122003392 0.378452953543317 0.586219393514258
H1_3_1_0_0_0 H 0.422658110341006 0.699798589780132 0.500174944378788
C2_3_1_0_0_0 C 0.211518337561173 0.194053670198814 0.640547261572329
H4_3_1_0_0_0 H 0.100370652167847 0.378035749698024 0.589623784359178
C0_3_1_0_0_0 C 0.317378487768337 0.201260501646747 0.635595397351364
H2_3_1_0_0_0 H 0.155178810675341 0.045152490765558 0.681768104680321
H0_3_1_0_0_0 H 0.344132579730808 0.056930459032899 0.672692950681309
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_17
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 11.410801011494996
_cell_length_b 5.622708937049140
_cell_length_c 14.034855271125162
_cell_angle_alpha 90.000000000000014
_cell_angle_beta 90.399197269133225
_cell_angle_gamma 89.999999999999957
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N -0.974413398063032 0.342189739865734 0.831920156296797
C0_0_0_0_0_0 C -0.900280869458508 0.527578343456670 0.836897346508480
C1_0_0_0_0_0 C -0.960422376406418 0.167491090786703 0.896135557293371
C2_0_0_0_0_0 C -0.810751374254596 0.544680669080678 0.904858727876258
H0_0_0_0_0_0 H -0.914515761867201 0.667018738608229 0.783645425060695
C3_0_0_0_0_0 C -0.874267717051565 0.169524214269555 0.967120224886628
H1_0_0_0_0_0 H -1.021031712016976 0.017618125569533 0.890474321165800
C4_0_0_0_0_0 C -0.797522640380669 0.362275695800258 0.971350102986324
H2_0_0_0_0_0 H -0.752818131076252 0.698687623440890 0.906516328075363
H3_0_0_0_0_0 H -0.868079956106015 0.023681005502600 1.017857443256447
H4_0_0_0_0_0 H -0.728739238527088 0.371805283381836 1.025482248306156
H0_3_0_0_0_0 H -1.069219836179008 0.156570694010588 0.702889580898411
C0_3_0_0_0_0 C -1.091793696918601 0.009275113350546 0.655151885406094
N0_3_0_0_0_0 N -1.011593148063064 -0.165275062415668 0.649124678377394
C2_3_0_0_0_0 C -1.197829512394218 0.006135627810416 0.604949873584381
C1_3_0_0_0_0 C -1.035925475878013 -0.348228874984063 0.590836006536466
C4_3_0_0_0_0 C -1.222271100462383 -0.185523308673652 0.544998447326371
H2_3_0_0_0_0 H -1.260649376463624 0.150439693904814 0.613081152778521
C3_3_0_0_0_0 C -1.138999126884982 -0.365819139736520 0.537227406673912
H1_3_0_0_0_0 H -0.969952914197251 -0.488751275972002 0.586979174349595
H4_3_0_0_0_0 H -1.305143946387620 -0.194021587839415 0.506099765910452
H3_3_0_0_0_0 H -1.153012176826259 -0.517573674642577 0.490502343981715
H4_1_0_0_0_0 H -0.797576936075112 0.023908075029591 0.749275718956636
C4_1_0_0_0_0 C -0.716587670794670 0.021434518869785 0.708683465023918
C2_1_0_0_0_0 C -0.635408992666792 0.205865997790620 0.716358176978523
C3_1_0_0_0_0 C -0.693108659281386 -0.164711909715731 0.646032597447767
C0_1_0_0_0_0 C -0.535303702649667 0.197688699826189 0.659906583447100
H2_1_0_0_0_0 H -0.649451255540556 0.354726986072128 0.764504588712256
C1_1_0_0_0_0 C -0.590473742423520 -0.157638111462638 0.592599154990024
H3_1_0_0_0_0 H -0.754391605766140 -0.311930220059245 0.637764381075891
N0_1_0_0_0_0 N -0.512302124775199 0.020857985351647 0.598532669959516
H0_1_0_0_0_0 H -0.470836160022999 0.341116151494166 0.663755903902424
H1_1_0_0_0_0 H -0.569907395294113 -0.298805710016218 0.541678165461585
H0_2_0_0_0_0 H -1.223425510034110 0.195630806657785 0.852888455241094
C0_2_0_0_0_0 C -1.289815495044752 0.335622599552409 0.852383056408424
N0_2_0_0_0_0 N -1.377571010423844 0.311791174971908 0.914865467471657
C2_2_0_0_0_0 C -1.279511475925699 0.526760657413501 0.789571694655995
C1_2_0_0_0_0 C -1.459510949724039 0.483439804716728 0.915621536222657
C4_2_0_0_0_0 C -1.365908739210196 0.702148063188235 0.790535368512294
H2_2_0_0_0_0 H -1.204711250854207 0.537423963304051 0.742001553395083
C3_2_0_0_0_0 C -1.457753253363749 0.680099949615930 0.854933967651057
H1_2_0_0_0_0 H -1.529297697435949 0.465436777966186 0.967978775003852
H4_2_0_0_0_0 H -1.361656376830493 0.853074036812043 0.742109754446815
H3_2_0_0_0_0 H -1.526280267027118 0.814508963133332 0.858915165157529
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_20
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 5.642043206465178
_cell_length_b 6.805185784798396
_cell_length_c 46.697872522844072
_cell_angle_alpha 90.000000000000014
_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
N0_0_0_0_0_0 N 0.313106129979150 0.932382221508604 0.992983609435859
C0_0_0_0_0_0 C 0.498490487361853 0.936424093665153 0.974914870445107
C1_0_0_0_0_0 C 0.137513964353070 1.061534775998485 0.988353617160279
C2_0_0_0_0_0 C 0.514933893125289 1.067240747805931 0.951950877045588
H0_0_0_0_0_0 H 0.639466779720724 0.830409510706431 0.979382177055052
C3_0_0_0_0_0 C 0.140607598558323 1.200052111579399 0.966356057159332
H1_0_0_0_0_0 H -0.013049727498069 1.054279326954483 1.003019778157421
C4_0_0_0_0_0 C 0.333402126514006 1.203244078839117 0.947686470286648
H2_0_0_0_0_0 H 0.668846992111358 1.062466877293927 0.937880337282580
H3_0_0_0_0_0 H -0.005195501253496 1.303458549156985 0.964183712178451
H4_0_0_0_0_0 H 0.343609190277657 1.310956109339945 0.930398089362298
H0_3_3_0_0_0 H 0.213135324931696 1.009534218913494 1.052297255879248
C0_3_3_0_0_0 C 0.255220311130091 0.913784986932953 1.070352692373523
C2_3_3_0_0_0 C 0.465485954858568 0.805953031794420 1.070418047902719
N0_3_3_0_0_0 N 0.093379776656743 0.906288161116825 1.091387731574942
H2_3_3_0_0_0 H 0.589314165620375 0.818136994260105 1.052619677838244
C4_3_3_0_0_0 C 0.510214813219957 0.681633324686108 1.093517962950570
C1_3_3_0_0_0 C 0.137830323544120 0.784318648956687 1.113334539474693
C3_3_3_0_0_0 C 0.341998281734606 0.669340987056681 1.115324780793238
H4_3_3_0_0_0 H 0.672456835532990 0.595278496987157 1.094377448887356
H1_3_3_0_0_0 H 0.003561798611377 0.776202010286902 1.130156866993441
H3_3_3_0_0_0 H 0.367241163555777 0.572740565567609 1.133657607957640
H0_1_0_0_0_0 H 0.521126028902699 1.197406520906978 0.876579441330753
C0_1_0_0_0_0 C 0.369654855374101 1.200104813945831 0.861990759720720
C2_1_0_0_0_0 C 0.193473579590541 1.342218763214013 0.865357562785800
N0_1_0_0_0_0 N 0.366339371141157 1.061980972701307 0.841462363607725
H2_1_0_0_0_0 H 0.208068588097036 1.449674637152850 0.882564640835134
C4_1_0_0_0_0 C 0.003418267493205 1.342259021690956 0.846270244011104
C1_1_0_0_0_0 C 0.181914254460047 1.063704522281421 0.823240244876376
C3_1_0_0_0_0 C -0.002367572929071 1.200274097973456 0.824751237863056
H4_1_0_0_0_0 H -0.137683317337016 1.450737585308843 0.848128713760222
H1_1_0_0_0_0 H 0.178621786134482 0.949409133004993 0.806796347063486
H3_1_0_0_0_0 H -0.148141879035774 1.194212384750166 0.809500401643460
H0_2_0_0_0_0 H 0.690989801758256 0.840941783743365 0.816838028635342
C0_2_0_0_0_0 C 0.687894186420312 0.722102628315263 0.801107565515635
C2_2_0_0_0_0 C 0.497830140522724 0.590738922586634 0.800806243104186
N0_2_0_0_0_0 N 0.869760134420215 0.713279621501634 0.782567736310197
H2_2_0_0_0_0 H 0.354744464435254 0.605515651395327 0.816298334858419
C4_2_0_0_0_0 C 0.494061904734284 0.443142128242212 0.780108179357888
C1_2_0_0_0_0 C 0.864027555675054 0.569809413564794 0.762836325115775
C3_2_0_0_0_0 C 0.681050177641647 0.432726193547273 0.760643156203010
H4_2_0_0_0_0 H 0.348028892322085 0.338745170671157 0.779135276911823
H1_2_0_0_0_0 H 1.012892234412079 0.562828716377164 0.747902369516453
H3_2_0_0_0_0 H 0.686914454766276 0.321201311467551 0.743948394611289
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_22
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 2_1 2_1 2_1'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
_cell_length_a 5.589672549919189
_cell_length_b 17.834513956998652
_cell_length_c 17.935697452937678
_cell_angle_alpha 89.999999999999986
_cell_angle_beta 90.000000000000043
_cell_angle_gamma 90.000000000000014
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N 0.739264982197629 0.465269810992050 1.122828083376811
C0_0_0_0_0_0 C 0.933158842958325 0.492667101876619 1.157628566358625
C1_0_0_0_0_0 C 0.726813024558087 0.475094202693505 1.048732941962627
C2_0_0_0_0_0 C 1.118054151686272 0.530245231725880 1.121107412901121
H0_0_0_0_0_0 H 0.941531477666220 0.483994584279881 1.217888200809613
C3_0_0_0_0_0 C 0.902401932773438 0.511627626603199 1.007049334240053
H1_0_0_0_0_0 H 0.567997365851517 0.453048779025640 1.020779076582902
C4_0_0_0_0_0 C 1.102128894732474 0.539878543565495 1.044138532487619
H2_0_0_0_0_0 H 1.271556434732277 0.550860427660575 1.152257303646331
H3_0_0_0_0_0 H 0.880008523027800 0.517453290988381 0.947026441210964
H4_0_0_0_0_0 H 1.242858860281361 0.568959639977775 1.013722950415955
H2_3_0_0_0_0 H 0.340677143372649 0.381112930925947 1.122970062007915
C2_3_0_0_0_0 C 0.313014445092434 0.321045965784667 1.116064927193879
C0_3_0_0_0_0 C 0.109016769563931 0.286307346112152 1.144654033600696
C4_3_0_0_0_0 C 0.482764868289165 0.276774000172737 1.079948931046707
N0_3_0_0_0_0 N 0.068182590609349 0.212240937075925 1.140359486909749
H0_3_0_0_0_0 H -0.028774206744715 0.319743641135315 1.172331960003719
C3_3_0_0_0_0 C 0.442056694207258 0.199859671806517 1.074229858371981
H4_3_0_0_0_0 H 0.644933612352751 0.301629530197678 1.057167356974215
C1_3_0_0_0_0 C 0.233929363811548 0.170215129619953 1.105584885096638
H3_3_0_0_0_0 H 0.570264493512053 0.163235982048118 1.046554483184106
H1_3_0_0_0_0 H 0.197650163278162 0.110004703176594 1.103073347373690
H4_1_0_0_0_0 H 0.579799737802371 0.402547132824238 1.268522868339456
C4_1_0_0_0_0 C 0.431898360304007 0.428708876893519 1.298304249812799
C2_1_0_0_0_0 C 0.259598363999121 0.385313799863627 1.334269408970741
C3_1_0_0_0_0 C 0.409099982513431 0.506461932991197 1.300513378927583
C0_1_0_0_0_0 C 0.070231979703586 0.421454647763123 1.370074111648207
H2_1_0_0_0_0 H 0.271266035770065 0.324408432524342 1.334779684497413
C1_1_0_0_0_0 C 0.213489848718055 0.537653564241383 1.337604615708794
H3_1_0_0_0_0 H 0.540198463648018 0.542511079481211 1.273548600941680
N0_1_0_0_0_0 N 0.044870187122703 0.496335357480068 1.371879722032484
H0_1_0_0_0_0 H -0.067345433673750 0.388410566940954 1.398395816921524
H1_1_0_0_0_0 H 0.188215046341466 0.598438866911242 1.339537013622961
H3_2_0_0_0_0 H 0.786092852733858 0.660984804341362 1.072153318033120
C3_2_0_0_0_0 C 0.633606730775206 0.682533794626779 1.103196832235870
C4_2_0_0_0_0 C 0.620971796749542 0.675429280078634 1.180529551735013
C1_2_0_0_0_0 C 0.447847598396491 0.719089035589817 1.065908114748304
H4_2_0_0_0_0 H 0.764966759513402 0.648448171155915 1.211530781042865
C2_2_0_0_0_0 C 0.421949248135375 0.704591231483240 1.217395281944597
N0_2_0_0_0_0 N 0.255384251930773 0.747625334079068 1.100748004268251
H1_2_0_0_0_0 H 0.456851831241831 0.726238217325488 1.005414201796404
C0_2_0_0_0_0 C 0.245058809781247 0.739685038135762 1.175091819587894
H2_2_0_0_0_0 H 0.401950706509802 0.700814150144416 1.277667655691556
H0_2_0_0_0_0 H 0.086991760347896 0.762652256777774 1.202615181045949
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_18
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a 25.089903221078821
_cell_length_b 11.329604695324457
_cell_length_c 17.890565767441441
_cell_angle_alpha 90.000000000000014
_cell_angle_beta 45.568306845494853
_cell_angle_gamma 90.000000000000014
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N -0.329864012507875 1.245599328885580 0.723241500827823
C0_0_0_0_0_0 C -0.376990267990963 1.328445764086895 0.795231591542730
C1_0_0_0_0_0 C -0.359188832263334 1.158153386440901 0.710788100103940
C2_0_0_0_0_0 C -0.453619951657008 1.327218510105413 0.856259822222731
H0_0_0_0_0_0 H -0.352499242394054 1.398807998958000 0.805105475018293
C3_0_0_0_0_0 C -0.434848862726866 1.149380754393774 0.767746323809697
H1_0_0_0_0_0 H -0.320118226260110 1.091124767302672 0.652427725748289
C4_0_0_0_0_0 C -0.483140244190508 1.235930432219937 0.842136089042852
H2_0_0_0_0_0 H -0.489342948420613 1.396775499927146 0.913454514942318
H3_0_0_0_0_0 H -0.454560517519966 1.076314299957476 0.752906678054186
H4_0_0_0_0_0 H -0.542622249672440 1.232141968756927 0.888281224538116
H2_1_0_0_0_0 H -0.220885743349509 1.350384649667435 0.662965134248751
C2_1_0_0_0_0 C -0.177898405621754 1.414157946408056 0.605864697828877
C0_1_0_0_0_0 C -0.162945583649905 1.436268731437565 0.515976622306260
C4_1_0_0_0_0 C -0.136695693889699 1.474785168896892 0.619160807594570
H0_1_0_0_0_0 H -0.194751727789511 1.390317607581271 0.503921100936689
N0_1_0_0_0_0 N -0.110466773443218 1.511924060073963 0.440527582434368
C3_1_0_0_0_0 C -0.082479052582503 1.554603213603635 0.542090753042586
H4_1_0_0_0_0 H -0.146680374435145 1.459872710179631 0.688279220052282
C1_1_0_0_0_0 C -0.071094247435156 1.569815762820479 0.454330084659262
H3_1_0_0_0_0 H -0.048789209919564 1.603895553077907 0.548927774838748
H1_1_0_0_0_0 H -0.027990301418854 1.630843539032427 0.392368375127494
H0_0_2_0_0_0 H -0.196559621612010 1.152671066674979 0.589538963864416
C0_0_2_0_0_0 C -0.163406691323033 1.081613973603331 0.532307902453880
N0_0_2_0_0_0 N -0.136499911089462 1.000218228067626 0.553424096477197
C2_0_2_0_0_0 C -0.151323075806440 1.078012422913607 0.443373233002682
C1_0_2_0_0_0 C -0.096140355068765 0.911835950835022 0.484396555335504
C4_0_2_0_0_0 C -0.109288250166298 0.985605144775370 0.372493770756054
H2_0_2_0_0_0 H -0.174224050929855 1.146602975872982 0.429831247936820
C3_0_2_0_0_0 C -0.081076658566599 0.900592536467098 0.393506576710225
H1_0_2_0_0_0 H -0.074919988122857 0.846109561943998 0.502909016497276
H4_0_2_0_0_0 H -0.098749762338993 0.979794130321272 0.302323226920359
H3_0_2_0_0_0 H -0.047606119581344 0.826807691039727 0.340886001687630
H2_1_2_0_0_0 H -0.202973910287600 1.102968980133166 0.726142039177524
C2_1_2_0_0_0 C -0.185900810154415 1.164789563208346 0.752686350911579
C0_1_2_0_0_0 C -0.110116537347606 1.183525526050885 0.691554637416884
C4_1_2_0_0_0 C -0.237626239091245 1.226211009546462 0.846698814158887
H0_1_2_0_0_0 H -0.068588476928860 1.136717430829576 0.617247134483052
N0_1_2_0_0_0 N -0.083829826841853 1.256993749706707 0.718429466285743
C3_1_2_0_0_0 C -0.211295279323664 1.303413208718456 0.875497236533891
H4_1_2_0_0_0 H -0.297274523049960 1.213857374822559 0.896444780528174
C1_1_2_0_0_0 C -0.134339515277180 1.315632215616167 0.809424771587420
H3_1_2_0_0_0 H -0.249553741384746 1.353048997161657 0.948441552359059
H1_1_2_0_0_0 H -0.112740839467282 1.374942942386433 0.831397517798850
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_24
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 5.583651926129547
_cell_length_b 6.977463955523238
_cell_length_c 22.973390379878090
_cell_angle_alpha 89.999999999999972
_cell_angle_beta 89.714768393084611
_cell_angle_gamma 90.000000000000043
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N -0.166512772655053 0.571968573841172 0.366082233383950
C0_0_0_0_0_0 C -0.346625916577971 0.570800935784502 0.327480034338460
C1_0_0_0_0_0 C 0.012207240343779 0.697346313173954 0.357093906159724
C2_0_0_0_0_0 C -0.354781977995307 0.692466868110388 0.279278531570403
H0_0_0_0_0_0 H -0.489791735247363 0.467365351420104 0.336199622588094
C3_0_0_0_0_0 C 0.019409205941682 0.824986479382978 0.310376396963913
H1_0_0_0_0_0 H 0.157533220443672 0.695720346914598 0.388800174176707
C4_0_0_0_0_0 C -0.168239983772929 0.822213561977347 0.270552433260274
H2_0_0_0_0_0 H -0.505540589003353 0.687578976337916 0.249386341187498
H3_0_0_0_0_0 H 0.167651372344332 0.925053446865955 0.305839852832442
H4_0_0_0_0_0 H -0.170851962309918 0.920070657554289 0.233601727838295
H0_3_0_0_0_0 H 0.009272200584452 0.307533346336558 0.413332984470128
C0_3_0_0_0_0 C 0.156227651825399 0.209237472401648 0.423309574892412
N0_3_0_0_0_0 N 0.333551925629491 0.201952917982763 0.383569347591184
C2_3_0_0_0_0 C 0.156935420100535 0.101310418617716 0.474468896864102
C1_3_0_0_0_0 C 0.516935621045620 0.082899625971551 0.394201627954534
C4_3_0_0_0_0 C 0.349229063763710 -0.020993368240626 0.485153715078439
H2_3_0_0_0_0 H 0.010052103817619 0.114015209921078 0.505617161213576
C3_3_0_0_0_0 C 0.532400276323041 -0.031571702092073 0.443815338592853
H1_3_0_0_0_0 H 0.659795000452821 0.079395046961976 0.361559035255851
H4_3_0_0_0_0 H 0.356595842491973 -0.104108729974579 0.525254904737032
H3_3_0_0_0_0 H 0.685144457633733 -0.126124957752927 0.449779548300883
H2_2_0_0_0_0 H 0.154152237584355 0.414569328564184 0.268978831155563
C2_2_0_0_0_0 C 0.160080697034509 0.315249560029081 0.232448915576275
C0_2_0_0_0_0 C 0.349004461283382 0.185293885830869 0.227143849659069
C4_2_0_0_0_0 C -0.020544309076657 0.311459190564912 0.190788963332719
N0_2_0_0_0_0 N 0.365705222721447 0.054506631413221 0.184470501911369
H0_2_0_0_0_0 H 0.492709812474306 0.185228232511978 0.259231241702147
C3_2_0_0_0_0 C -0.006131979733156 0.176181305154452 0.146234285492906
H4_2_0_0_0_0 H -0.170776854818516 0.410730021007692 0.193246550607775
C1_2_0_0_0_0 C 0.188689141251470 0.050916491349273 0.145059359656268
H3_2_0_0_0_0 H -0.144982403005945 0.166264904576446 0.113284684487858
H1_2_0_0_0_0 H 0.200403482131931 -0.058660236902505 0.111209957772886
H0_1_0_0_0_0 H -0.317323454030829 0.828981617786802 0.135021198547053
C0_1_0_0_0_0 C -0.318933610902190 0.711868014827480 0.103439917154136
N0_1_0_0_0_0 N -0.134515260577877 0.703273938032689 0.065703985719425
C2_1_0_0_0_0 C -0.509443901590512 0.582195826268093 0.103325829006495
C1_1_0_0_0_0 C -0.137733867230919 0.561482028330208 0.026198518511198
C4_1_0_0_0_0 C -0.510830516468150 0.436633376697593 0.061754492054979
H2_1_0_0_0_0 H -0.654952445794706 0.596733754254751 0.134756024946008
C3_1_0_0_0_0 C -0.320858870846932 0.426122945402348 0.022266959340049
H1_1_0_0_0_0 H 0.013641787815815 0.554439187318417 -0.004055185093515
H4_1_0_0_0_0 H -0.657235648213203 0.333730001168381 0.060149732955676
H3_1_0_0_0_0 H -0.312720388934672 0.315687922204569 -0.011168783048381
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_19
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z
_cell_length_a 25.146462733120259
_cell_length_b 11.289754314156603
_cell_length_c 17.975771430501720
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 134.338432821168510
_cell_angle_gamma 90.000000000000014
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N 0.362600655667522 0.510422677652778 0.945250363907581
C0_0_0_0_0_0 C 0.410024596917652 0.456207334404297 1.038389388941962
C1_0_0_0_0_0 C 0.290796200845640 0.478223823866807 0.877809679286790
C2_0_0_0_0_0 C 0.387599665212865 0.369319171271142 1.066923733809809
H0_0_0_0_0_0 H 0.468046185673104 0.485357294092282 1.092291147748349
C3_0_0_0_0_0 C 0.263282528135900 0.392826558232851 0.899739135671380
H1_0_0_0_0_0 H 0.253440152319649 0.523070622892637 0.802445583471225
C4_0_0_0_0_0 C 0.312803539791872 0.337240540230349 0.996475146364418
H2_0_0_0_0_0 H 0.427778172609208 0.327971466562194 1.143420797682111
H3_0_0_0_0_0 H 0.204368233131841 0.370776551917116 0.842239372562298
H4_0_0_0_0_0 H 0.294311310853192 0.269866867439098 1.017633955569930
H0_0_3_0_0_0 H 0.378575807706063 0.606538852103211 0.850006503110081
C0_0_3_0_0_0 C 0.375384967796958 0.637945353997380 0.789319716001708
N0_0_3_0_0_0 N 0.421096408280842 0.584704594426129 0.785140670272866
C2_0_3_0_0_0 C 0.325448507276775 0.726771025558229 0.720065691247470
C1_0_3_0_0_0 C 0.417801273439227 0.620083975060481 0.710699858611904
C4_0_3_0_0_0 C 0.322297468183491 0.762438394357893 0.642801472420162
H2_0_3_0_0_0 H 0.289051021857038 0.766667241620702 0.725980492856357
C3_0_3_0_0_0 C 0.369654371161524 0.708023502006087 0.638150973092860
H1_0_3_0_0_0 H 0.455619840474529 0.575761742258918 0.709080981490189
H4_0_3_0_0_0 H 0.283352691223844 0.831391683956043 0.587852550583997
H3_0_3_0_0_0 H 0.369337188167004 0.732848065889276 0.579330765745522
H4_3_0_0_0_0 H 0.341334587600929 0.639208088601511 1.057945566439827
C4_3_0_0_0_0 C 0.356118419289977 0.651473708810663 1.130635429501385
C2_3_0_0_0_0 C 0.412775012147237 0.729207921272201 1.206458509390095
C3_3_0_0_0_0 C 0.318607403599484 0.589849619133074 1.149673432595973
C0_3_0_0_0_0 C 0.429831826561162 0.742213310926805 1.298456150554611
H2_3_0_0_0_0 H 0.443726676120478 0.779018779439521 1.195077346512765
C1_3_0_0_0_0 C 0.339329280706674 0.609491131069732 1.243654376255859
H3_3_0_0_0_0 H 0.273993938410600 0.527520034980574 1.093706067946389
N0_3_0_0_0_0 N 0.393863195555547 0.683748293560723 1.317619925505783
H0_3_0_0_0_0 H 0.474271608423040 0.802494238708683 1.359158219744612
H1_3_0_0_0_0 H 0.310569443748468 0.563017395872789 1.260472715273605
H1_2_0_0_0_0 H 0.325430320939385 0.754627817256657 0.912957514168506
C1_2_0_0_0_0 C 0.364486622608337 0.823104876339407 0.968923455376442
N0_2_0_0_0_0 N 0.335334793446581 0.917328884452552 0.975457854119817
C3_2_0_0_0_0 C 0.440355170066590 0.808793305071946 1.029874023318549
C0_2_0_0_0_0 C 0.382791476877671 1.001411358780718 1.045252145739625
C4_2_0_0_0_0 C 0.488872985693559 0.897341523188262 1.101044903522641
H3_2_0_0_0_0 H 0.460367773109535 0.728931102867542 1.022066810956792
C2_2_0_0_0_0 C 0.459507656137291 0.995613637546535 1.109057310817747
H0_2_0_0_0_0 H 0.358284519868791 1.076572491920460 1.050838408418161
H4_2_0_0_0_0 H 0.548480976369850 0.889369994550304 1.149864312780431
H2_2_0_0_0_0 H 0.495460344941107 1.066693914537288 1.163900224960393
H3_2_3_0_0_0 H 0.437660192128714 0.369271057122262 0.901824345041118
C3_2_3_0_0_0 C 0.411570694953555 0.288531145017645 0.856002378954752
C1_2_3_0_0_0 C 0.401272138230707 0.272273944834607 0.769731187976180
C4_2_3_0_0_0 C 0.386637094679721 0.200736648530760 0.880097365328577
H1_2_3_0_0_0 H 0.420046895003130 0.340216582355557 0.749112521247448
N0_2_3_0_0_0 N 0.367939562315005 0.176839613458985 0.707540860158316
C2_2_3_0_0_0 C 0.351812207504499 0.101079372560904 0.816233156133856
H4_2_3_0_0_0 H 0.393787873795515 0.210280435033382 0.946960870978638
C0_2_3_0_0_0 C 0.343501578314086 0.093412175110493 0.731051889086388
H2_2_3_0_0_0 H 0.331432017478461 0.030343227946527 0.832169635272639
H0_2_3_0_0_0 H 0.315547780505172 0.017171556754260 0.678719610423271
H2_3_3_0_0_0 H 0.247733629981860 0.320320506614890 0.688702031771905
C2_3_3_0_0_0 C 0.208585465782152 0.371639650524574 0.617240248483808
C4_3_3_0_0_0 C 0.233040608281964 0.445924687264339 0.584235298252208
C0_3_3_0_0_0 C 0.132444538013442 0.364077859530259 0.557122667286767
H4_3_3_0_0_0 H 0.291960073104652 0.453829697062644 0.628878907524963
C3_3_3_0_0_0 C 0.180397952782181 0.510005516810537 0.492576665718226
N0_3_3_0_0_0 N 0.081047094227316 0.424854608796622 0.468198150409348
H0_3_3_0_0_0 H 0.112039327123614 0.306267371227658 0.581590539217070
C1_3_3_0_0_0 C 0.105541208440271 0.496148218882000 0.437585651351601
H3_3_3_0_0_0 H 0.196176722359117 0.569753423389546 0.463157072710303
H1_3_3_0_0_0 H 0.063153121719959 0.544770776805896 0.365049775634981
C0_1_0_0_0_0 C 0.167356018902336 0.756434243618854 0.787749391177854
N0_1_0_0_0_0 N 0.142456262848508 0.673118758350064 0.810624817408394
C2_1_0_0_0_0 C 0.151709623173100 0.756032405096880 0.696366290156907
H0_1_0_0_0_0 H 0.201772468171983 0.826478404140725 0.845470872333522
C1_1_0_0_0_0 C 0.100528077324695 0.586023626551613 0.740902875028585
C4_1_0_0_0_0 C 0.108075089930886 0.664929123225316 0.624765260655953
H2_1_0_0_0_0 H 0.172995986740670 0.826315250032653 0.681473178051755
C3_1_0_0_0_0 C 0.081841352264946 0.577970334076550 0.647505665968205
H1_1_0_0_0_0 H 0.081058704482107 0.518728868802011 0.760998732534112
H4_1_0_0_0_0 H 0.094716656122102 0.661684509393362 0.552650728654014
H3_1_0_0_0_0 H 0.046901502117792 0.505393931382642 0.594221074250123
H2_1_2_0_0_0 H 0.513265247540474 0.275179122107300 1.339502098032069
C2_1_2_0_0_0 C 0.548954223287986 0.346008485561135 1.394934810019222
C0_1_2_0_0_0 C 0.624605626932689 0.346896325767362 1.451438156310836
C4_1_2_0_0_0 C 0.520504105611712 0.436538900792540 1.411560140691658
N0_1_2_0_0_0 N 0.671739289957900 0.431229204941512 1.521138101698104
H0_1_2_0_0_0 H 0.648232565113507 0.276981638741062 1.439693318700946
C3_1_2_0_0_0 C 0.568799606021003 0.524598503137373 1.483713618119467
H4_1_2_0_0_0 H 0.461821535082140 0.438532025753915 1.369080901160041
C1_1_2_0_0_0 C 0.643418199118633 0.518041888033562 1.535888181916157
H3_1_2_0_0_0 H 0.549922938375830 0.596881837783559 1.500641767539334
H1_1_2_0_0_0 H 0.682518254965056 0.586374026731261 1.592161626021124
#END
##############################################
# Avant-garde Materials Simulation           #
##############################################

data_structure_23
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
_cell_length_a 6.840001539298393
_cell_length_b 5.697226414897132
_cell_length_c 17.429922591068213
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 95.664604810252825
_cell_angle_gamma 90.000000000000028
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N0_0_0_0_0_0 N -0.812862864909564 0.949485026690695 0.980929596896989
C0_0_0_0_0_0 C -0.684934314085284 0.782114494463446 0.964840719155003
C1_0_0_0_0_0 C -0.827479664395161 1.139701792681417 0.935059816718737
C2_0_0_0_0_0 C -0.565862537909716 0.798097574438154 0.904568628841464
H0_0_0_0_0_0 H -0.676749840829793 0.627826135226083 1.002226885024198
C3_0_0_0_0_0 C -0.716309986267521 1.169534424157973 0.872721643662335
H1_0_0_0_0_0 H -0.932622992231720 1.273251238483321 0.949696646871449
C4_0_0_0_0_0 C -0.581238979597548 0.996434163535744 0.857493164515107
H2_0_0_0_0_0 H -0.462559607496311 0.658102133930666 0.895419185380704
H3_0_0_0_0_0 H -0.735088562038861 1.327200385648263 0.837377051770451
H4_0_0_0_0_0 H -0.487650704681627 1.017816151599291 0.810722122746601
H0_1_0_0_0_0 H -0.735843973505972 0.855425129860354 1.132341220930096
C0_1_0_0_0_0 C -0.799381072734802 0.906994715226975 1.184883058095688
N0_1_0_0_0_0 N -0.773317595572488 0.757502627537535 1.244567840950679
C2_1_0_0_0_0 C -0.903206700796729 1.117340948923454 1.186809422678827
C1_1_0_0_0_0 C -0.854943261923463 0.816142752965766 1.308813043700640
C4_1_0_0_0_0 C -0.986042836878475 1.176276308569111 1.254190170860487
H2_1_0_0_0_0 H -0.918966701841175 1.230929789899846 1.136321401329759
C3_1_0_0_0_0 C -0.962025284336909 1.021942054795194 1.316517427547622
H1_1_0_0_0_0 H -0.832617173378482 0.693545102070636 1.357061414119941
H4_1_0_0_0_0 H -1.067290517720075 1.339542144445493 1.257956590373282
H3_1_0_0_0_0 H -1.021611728562225 1.060038420337492 1.370832586613162
H2_2_0_0_0_0 H -0.653388873446980 1.189235557918980 0.666644929024983
C2_2_0_0_0_0 C -0.658175378049310 1.037297058726132 0.628522554808266
C4_2_0_0_0_0 C -0.523784707095960 0.854183927418785 0.641744527143336
C0_2_0_0_0_0 C -0.798455121068267 1.024510925583237 0.564798531371492
H4_2_0_0_0_0 H -0.410491784175387 0.861423058988842 0.690310635953702
C3_2_0_0_0_0 C -0.536271785512550 0.664648079181596 0.590902844910890
N0_2_0_0_0_0 N -0.811988163025661 0.842268674639224 0.515538843267500
H0_2_0_0_0_0 H -0.905046071867522 1.165688557468660 0.551679419722049
C1_2_0_0_0_0 C -0.682712391051010 0.666371906574334 0.529258949870344
H3_2_0_0_0_0 H -0.433741432481874 0.518570321097217 0.598220034649236
H1_2_0_0_0_0 H -0.696723665753637 0.519136746912435 0.488914591418977
#END
