data_PCOD1501790
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501790 R =  0.0032
Probable space group: F 4 3 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   64
_cell_length_a         18.2715
_cell_length_b         18.2715
_cell_length_c         18.2715
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          6099.91
_symmetry_space_group_name_H-M   "P 1"
_symmetry_Int_Tables_number  1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1      0.72774   0.91228   0.95275
B2      0.27194   0.08068   0.95404
B3      0.28583   0.91804   0.05174
B4      0.72562   0.08354   0.05038
B5      0.94922   0.73075   0.91442
B6      0.94883   0.26872   0.08476
B7      0.05019   0.27105   0.91542
B8      0.04750   0.73027   0.08366
B9      0.91836   0.95446   0.72680
B10      0.08048   0.94724   0.27641
B11      0.91450   0.05133   0.26893
B12      0.07582   0.05372   0.72272
B13      0.91696   0.72921   0.04904
B14      0.08377   0.27567   0.04553
B15      0.91724   0.27359   0.95365
B16      0.07975   0.72381   0.94677
B17      0.71878   0.95001   0.08366
B18      0.27389   0.94993   0.91790
B19      0.27205   0.05205   0.08710
B20      0.71927   0.04544   0.92013
B21      0.94651   0.91814   0.27278
B22      0.94432   0.08985   0.73763
B23      0.04872   0.91782   0.72637
B24      0.04808   0.08044   0.27103
B25      0.22107   0.91716   0.45296
B26      0.77564   0.08226   0.45127
B27      0.77665   0.92016   0.54950
B28      0.22073   0.08330   0.54932
B29      0.45013   0.72543   0.41744
B30      0.45183   0.27356   0.58518
B31      0.55015   0.27740   0.42015
B32      0.55264   0.73723   0.58514
B33      0.41289   0.94695   0.23230
B34      0.58179   0.94961   0.77699
B35      0.41849   0.04772   0.77499
B36      0.58068   0.04882   0.22468
B37      0.41910   0.72993   0.55006
B38      0.58440   0.27269   0.55462
B39      0.41863   0.27884   0.45195
B40      0.58296   0.72144   0.45214
B41      0.23074   0.94819   0.58317
B42      0.77200   0.95018   0.41484
B43      0.77219   0.05162   0.58538
B44      0.22514   0.05346   0.41754
B45      0.44979   0.91410   0.76962
B46      0.44846   0.08087   0.22193
B47      0.54479   0.91428   0.22106
B48      0.55053   0.08318   0.77357
B49      0.22159   0.42032   0.94918
B50      0.77107   0.58377   0.95334
B51      0.77859   0.41537   0.04453
B52      0.21881   0.58386   0.04628
B53      0.45142   0.22678   0.91650
B54      0.44999   0.77438   0.08669
B55      0.54759   0.78005   0.92198
B56      0.54740   0.22674   0.08466
B57      0.41512   0.45041   0.73123
B58      0.58260   0.45214   0.27081
B59      0.41731   0.54885   0.27360
B60      0.57616   0.55338   0.72399
B61      0.41716   0.22939   0.05135
B62      0.58084   0.76896   0.05578
B63      0.41604   0.77363   0.95199
B64      0.58258   0.22653   0.94894
B65      0.22670   0.45368   0.08356
B66      0.77063   0.44837   0.91549
B67      0.77433   0.55157   0.08212
B68      0.22778   0.54924   0.91268
B69      0.44900   0.41672   0.26875
B70      0.44791   0.58740   0.73274
B71      0.54525   0.41749   0.72228
B72      0.54963   0.58249   0.26860
B73      0.72152   0.41967   0.45424
B74      0.26600   0.58260   0.45014
B75      0.27415   0.41843   0.54881
B76      0.72219   0.58157   0.54768
B77      0.94893   0.23063   0.41612
B78      0.95094   0.77506   0.57964
B79      0.05135   0.77232   0.41519
B80      0.05431   0.22622   0.58474
B81      0.92009   0.44920   0.22705
B82      0.08622   0.44901   0.76909
B83      0.91627   0.54867   0.76881
B84      0.08380   0.55108   0.22979
B85      0.92013   0.22070   0.54815
B86      0.08549   0.77786   0.54478
B87      0.91579   0.77605   0.45141
B88      0.08101   0.22472   0.45026
B89      0.73049   0.45020   0.58652
B90      0.26849   0.45418   0.41431
B91      0.26947   0.54731   0.58344
B92      0.72964   0.55103   0.41441
B93      0.95173   0.41719   0.77672
B94      0.95435   0.58514   0.23194
B95      0.04937   0.41633   0.22608
B96      0.05057   0.58116   0.77311
B97      0.63515   0.64312   0.63552
B98     -0.63344  -0.63373   0.63681
B99     -0.63709   0.63597  -0.63621
B100      0.63563  -0.63638  -0.63703
B101      0.63979   0.63698  -0.63881
B102     -0.63658  -0.63176  -0.63855
B103      0.64060  -0.64055   0.64183
B104     -0.63276   0.63415   0.63266
B105      1.13400   0.64105   1.13518
B106     -0.13459  -0.63897   1.13673
B107     -0.13324   0.63247  -0.13394
B108      1.13815  -0.63848  -0.14086
B109      1.13842   0.63981  -0.14290
B110     -0.13596  -0.63634  -0.13622
B111      1.13805  -0.63664   1.13394
B112     -0.13102   0.63330   1.13503
B113      1.14267   1.14630   0.64578
B114     -0.13660  -0.13414   0.63757
B115     -0.13711   1.13685  -0.63771
B116      1.13993  -0.14263  -0.64049
B117      1.13622   1.13756  -0.64091
B118     -0.14166  -0.13864  -0.64068
B119      1.13831  -0.13551   0.63709
B120     -0.13828   1.13885   0.64240
B121      0.63612   1.13636   1.13798
B122     -0.64144  -0.14267   1.14785
B123     -0.63448   1.13409  -0.13543
B124      0.64110  -0.14061  -0.13791
B125      0.63831   1.13936  -0.13902
B126     -0.63498  -0.13600  -0.13712
B127      0.63854  -0.14275   1.14492
B128     -0.64345   1.14272   1.14278
O1      0.74347   0.97463   0.91407
O2      0.74264   0.90806   1.02613
O3      0.69239   0.85663   0.91681
O4      0.24955   0.02080   0.91474
O5      0.24960   0.08843   1.02536
O6      0.32839   0.12312   0.92881
O7      0.26371   0.97772   0.09145
O8      0.26344   0.91001  -0.01942
O9      0.31162   0.85820   0.08917
O10      0.74091   0.02147   0.08965
O11      0.74341   0.08727  -0.02248
O12      0.68572   0.13896   0.08175
O13      1.02152   0.74923   0.90673
O14      0.91152   0.74855   0.97676
O15      0.91552   0.68942   0.86164
O16      1.02294   0.25687   0.08515
O17      0.90856   0.24973   0.02431
O18      0.91683   0.30650   0.14121
O19     -0.02258   0.25264   0.91411
O20      0.09183   0.25169   0.97484
O21      0.07828   0.31648   0.86265
O22     -0.02399   0.75243   0.08922
O23      0.08474   0.74151   0.01951
O24      0.08030   0.69339   0.14014
O25      0.97664   0.91147   0.74654
O26      0.91041   1.02452   0.75232
O27      0.86378   0.92354   0.68555
O28      0.01922   0.90835   0.25734
O29      0.08591   1.01823   0.25285
O30      0.13858   0.91474   0.31093
O31      0.97645   0.08959   0.25059
O32      0.90938  -0.02092   0.24967
O33      0.86042   0.08277   0.31024
O34      0.01847   0.09441   0.74907
O35      0.08399  -0.01811   0.74281
O36      0.13546   0.08895   0.69358
O37      0.86545   0.68458   0.08033
O38      0.14007   0.31291   0.07842
O39      0.86427   0.31674   0.92240
O40      0.13769   0.69020   0.91282
O41      0.68367   0.91700   0.14114
O42      0.31942   0.92356   0.86438
O43      0.30238   0.09065   0.14376
O44      0.68263   0.07890   0.86392
O45      0.90971   0.86082   0.30467
O46      0.90877   0.14447   0.70053
O47      0.08362   0.86341   0.68833
O48      0.08432   0.13684   0.30491
O49      0.24803   0.90771   0.52244
O50      0.23837   0.97964   0.41518
O51      0.18432   0.86077   0.41985
O52      0.75496   0.08952   0.52301
O53      0.75457   0.02298   0.41041
O54      0.81248   0.13835   0.41778
O55      0.75587   0.91284   0.47786
O56      0.75374   0.97896   0.59000
O57      0.81075   0.86299   0.58407
O58      0.24276   0.09390   0.47822
O59      0.24469   0.02180   0.58512
O60      0.18960   0.13982   0.58755
O61      0.41290   0.74953   0.47796
O62      0.52337   0.74019   0.41038
O63      0.41388   0.69099   0.36149
O64      0.52284   0.25007   0.59095
O65      0.41089   0.25924   0.52401
O66      0.42383   0.31762   0.63915
O67      0.59075   0.25991   0.48079
O68      0.47887   0.25482   0.41419
O69      0.58172   0.31141   0.36108
O70      0.47906   0.75079   0.58993
O71      0.58961   0.75006   0.52121
O72      0.58817   0.70145   0.64085
O73      0.47445   0.90618   0.24591
O74      0.41126   1.02055   0.24658
O75      0.35523   0.91386   0.19741
O76      0.52283   0.90975   0.75319
O77      0.58971   1.02140   0.75665
O78      0.63859   0.91619   0.81298
O79      0.47834   0.08739   0.75340
O80      0.41100  -0.02376   0.75349
O81      0.36201   0.08233   0.81033
O82      0.52030   0.08996   0.24152
O83      0.58255  -0.02419   0.24169
O84      0.63795   0.07952   0.18705
O85      0.36462   0.68924   0.58181
O86      0.64206   0.30405   0.59118
O87      0.36519   0.31912   0.41813
O88      0.63930   0.68371   0.42005
O89      0.19223   0.91686   0.63945
O90      0.80521   0.91428   0.35797
O91      0.81078   0.08376   0.64098
O92      0.19157   0.08691   0.35918
O93      0.41834   0.85939   0.81022
O94      0.41064   0.13979   0.19478
O95      0.58404   0.85498   0.19665
O96      0.58255   0.14000   0.81066
O97      0.24668   0.47681   0.90636
O98      0.24393   0.41668   1.02068
O99      0.18646   0.36268   0.91658
O100      0.75089   0.52066   0.91830
O101      0.75307   0.59565   1.02526
O102      0.81129   0.63539   0.91651
O103      0.75881   0.47826   0.08040
O104      0.75477   0.40402  -0.02588
O105      0.81533   0.36100   0.08085
O106      0.24039   0.52703   0.09039
O107      0.24357   0.58707  -0.02444
O108      0.17969   0.64075   0.07558
O109      0.52286   0.24854   0.90899
O110      0.41277   0.24500   0.97810
O111      0.41880   0.18696   0.86189
O112      0.51994   0.74773   0.09401
O113      0.41047   0.75798   0.02509
O114      0.42113   0.81610   0.14197
O115      0.47735   0.75532   0.91265
O116      0.58559   0.75582   0.98200
O117      0.58465   0.80992   0.86388
O118      0.47673   0.25121   0.09149
O119      0.58605   0.24177   0.02225
O120      0.57732   0.18300   0.13770
O121      0.41264   0.52316   0.74917
O122      0.47517   0.40813   0.74745
O123      0.36130   0.42126   0.68769
O124      0.52193   0.41214   0.25216
O125      0.58950   0.52277   0.24635
O126      0.63449   0.42185   0.31568
O127      0.40931   0.47787   0.25070
O128      0.47695   0.58776   0.25020
O129      0.36164   0.58350   0.31010
O130      0.52014   0.59479   0.75189
O131      0.58170   0.48054   0.74054
O132      0.63079   0.58698   0.68506
O133      0.36309   0.18919   0.08429
O134      0.63613   0.80755   0.08875
O135      0.36222   0.81396   0.91868
O136      0.63954   0.19093   0.91556
O137      0.19014   0.41724   0.13803
O138      0.82048   0.42488   0.86443
O139      0.81771   0.57846   0.13705
O140      0.18584   0.58180   0.85975
O141      0.41478   0.36202   0.30706
O142      0.41447   0.63983   0.69084
O143      0.58378   0.36117   0.69089
O144      0.57876   0.63090   0.31809
O145      0.74780   0.41222   0.52410
O146      0.74361   0.47739   0.41169
O147      0.68229   0.36428   0.42192
O148      0.24340   0.52468   0.40803
O149      0.24679   0.58505   0.52264
O150      0.31784   0.62989   0.42358
O151      0.25406   0.41502   0.47675
O152      0.25058   0.47523   0.59207
O153      0.32113   0.36723   0.57705
O154      0.74476   0.52381   0.58994
O155      0.74638   0.58891   0.47697
O156      0.68388   0.63816   0.57868
O157      0.90868   0.24476   0.47795
O158      1.02084   0.25235   0.41477
O159      0.92391   0.18048   0.36625
O160      0.90692   0.75411   0.52261
O161      1.02361   0.75624   0.58136
O162      0.92363   0.82148   0.63192
O163      0.09491   0.75504   0.47399
O164     -0.02190   0.75611   0.41491
O165      0.08245   0.80904   0.35761
O166      0.09323   0.24153   0.52230
O167     -0.01894   0.24243   0.58627
O168      0.08978   0.19969   0.64532
O169      0.91682   0.52177   0.24580
O170      0.97848   0.40766   0.24936
O171      0.86566   0.41732   0.18647
O172      0.09222   0.52210   0.75286
O173      0.02281   0.41195   0.75352
O174      0.14178   0.41393   0.80550
O175      0.90987   0.47538   0.75433
O176      0.97909   0.58559   0.75067
O177      0.86354   0.58262   0.81006
O178      0.08793   0.47767   0.24552
O179      0.02554   0.59170   0.25471
O180      0.13139   0.58094   0.18012
O181      0.86385   0.18825   0.58588
O182      0.13995   0.81326   0.58219
O183      0.86031   0.81107   0.41490
O184      0.13581   0.19242   0.41036
O185      0.68917   0.41643   0.63931
O186      0.31854   0.42823   0.36476
O187      0.31499   0.58040   0.63309
O188      0.69293   0.58399   0.35785
O189      0.91971   0.36011   0.81354
O190      0.92493   0.63558   0.18486
O191      0.08040   0.36434   0.18188
O192      0.08320   0.64016   0.80607
#
#_symmetry_space_group_name_H-M  F 4 3 2
#_symmetry_Int_Tables_number  209
#
#   Starting Wyckoff positions:
#
#    1    96j     0.7443   0.9067   0.9476
#    2    32f     0.6574   0.6574   0.6574
#
#   Coordination Sequence :
#
# PCOD1501790 B2O3            R =  0.0032  209
#   2
#  96 32
#    3   5   7   7   5   3   1   0   0   0
#    3   6   6   6   6   3   1   0   0   0
#
#_framework_density   20.98
#
