data_PCOD1500203
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500203 R =  0.0031
Probable space group: P N -3 N
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   56
_cell_length_a         19.6424
_cell_length_b         19.6424
_cell_length_c         19.6424
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          7578.48
_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      0.04491   0.61635   0.04022
B2      0.45519   0.88392   0.03751
B3      0.45430   0.61825   0.45928
B4      0.05096   0.88417   0.45634
B5      0.04047   0.04733   0.62119
B6      0.04839   0.45007   0.88104
B7      0.45061   0.44916   0.62010
B8      0.45606   0.05347   0.88189
B9      0.62178   0.04662   0.05022
B10      0.87847   0.04606   0.45041
B11      0.61996   0.45942   0.44986
B12      0.88047   0.45289   0.05170
B13      0.61738   0.04978   0.45757
B14      0.88091   0.45275   0.45468
B15      0.62170   0.45117   0.04908
B16      0.88304   0.04585   0.04097
B17      0.04630   0.04510   0.88181
B18      0.44876   0.04559   0.62244
B19      0.45384   0.45420   0.88034
B20      0.04779   0.45759   0.62051
B21      0.04652   0.62349   0.45128
B22      0.04699   0.87609   0.05191
B23      0.45913   0.62166   0.04363
B24      0.45550   0.87929   0.45166
B25      0.95260   0.38144   0.95577
B26      0.55370   0.12058   0.95399
B27      0.54371   0.38374   0.53911
B28      0.95052   0.12060   0.54370
B29      0.95626   0.95353   0.38160
B30      0.95194   0.55057   0.12076
B31      0.54744   0.55418   0.37817
B32      0.54320   0.95458   0.11971
B33      0.37878   0.96296   0.95151
B34      0.12124   0.95625   0.55263
B35      0.37809   0.54344   0.54930
B36      0.12228   0.54229   0.95108
B37      0.38141   0.95307   0.54428
B38      0.11871   0.55251   0.54732
B39      0.38177   0.54765   0.95386
B40      0.11733   0.95259   0.95876
B41      0.95468   0.95512   0.11924
B42      0.54895   0.95493   0.38137
B43      0.54951   0.54735   0.11943
B44      0.95247   0.54769   0.38138
B45      0.95804   0.38084   0.54588
B46      0.95161   0.12269   0.94698
B47      0.54599   0.38065   0.95540
B48      0.53960   0.12164   0.54861
B49      0.24777   0.52018   0.51522
B50      0.25009  -0.01138   0.52481
B51      0.25162   0.52576  -0.00891
B52      0.24871  -0.02405  -0.01281
B53      0.50988   0.25265   0.52244
B54      0.51724   0.24978  -0.01937
B55     -0.00851   0.24950   0.52467
B56     -0.01502   0.25033  -0.01977
B57      0.52161   0.51444   0.25041
B58     -0.02098   0.52121   0.24972
B59      0.51614  -0.02165   0.25099
B60     -0.02107  -0.01766   0.25061
B61     -0.24948  -0.51870  -0.51703
B62     -0.25115   1.02096  -0.51827
B63     -0.24885  -0.51784   1.01671
B64     -0.24821   1.01642   1.02007
B65     -0.52389  -0.24968  -0.51178
B66     -0.51296  -0.24762   1.01869
B67      1.01738  -0.24680  -0.52018
B68      1.01200  -0.25173   1.02191
B69     -0.51472  -0.52254  -0.25070
B70      1.01355  -0.52268  -0.24957
B71     -0.52464   1.01323  -0.24799
B72      1.02184   1.01202  -0.24872
B73      0.24901   0.41572   0.42366
B74      0.24826   0.08257   0.42184
B75      0.24970   0.42087   0.08292
B76      0.25121   0.07859   0.07895
B77      0.41084   0.25073   0.42580
B78      0.42268   0.25020   0.08285
B79      0.08599   0.25268   0.42361
B80      0.07948   0.24748   0.08240
B81      0.41463   0.42570   0.25086
B82      0.07791   0.42287   0.24824
B83      0.41772   0.07741   0.25010
B84      0.07566   0.08231   0.24882
B85     -0.24955  -0.42263  -0.41629
B86     -0.24974   0.92209  -0.42070
B87     -0.24842  -0.42056   0.91884
B88     -0.25051   0.91770   0.92202
B89     -0.42183  -0.24831  -0.41686
B90     -0.41016  -0.25074   0.92722
B91      0.91516  -0.25036  -0.42549
B92      0.91077  -0.25029   0.92806
B93     -0.41895  -0.42162  -0.25066
B94      0.92109  -0.41996  -0.24964
B95     -0.42586   0.91573  -0.24960
B96      0.92462   0.91312  -0.25024
B97      0.37057   0.37155   0.37161
B98      0.13308   0.13559   0.36419
B99      0.13272   0.36537   0.13396
B100      0.37097   0.12921   0.12938
B101      0.36556   0.36490   0.13656
B102      0.13100   0.12710   0.12890
B103      0.36656   0.13195   0.36789
B104      0.12944   0.37164   0.36724
B105     -0.36568  -0.36501  -0.36618
B106      0.86897   0.86903  -0.37006
B107      0.87423  -0.37297   0.87284
B108     -0.36782   0.86694   0.86702
B109     -0.36768  -0.36927   0.86787
B110      0.86749   0.86679   0.86775
B111     -0.36892   0.87135  -0.36909
B112      0.87049  -0.36979  -0.36892
O1      0.00092   0.58353   0.08341
O2      0.07975   0.57981  -0.00808
O3      0.04090   0.68593   0.03434
O4      0.49728   0.91766   0.08201
O5      0.41657   0.92029  -0.00793
O6      0.45770   0.81404   0.03344
O7      0.49784   0.58822   0.41368
O8      0.41888   0.57915   0.50512
O9      0.45391   0.68788   0.46581
O10      0.09048   0.91650   0.50403
O11      0.00859   0.92175   0.41539
O12      0.04324   0.81473   0.45926
O13     -0.00728   0.08373   0.58549
O14      0.08279   0.00332   0.58728
O15      0.03650   0.04406   0.69095
O16      0.09579   0.48880   0.91475
O17     -0.00125   0.41689   0.91715
O18      0.04065   0.45856   0.81200
O19      0.49954   0.41832   0.58078
O20      0.40649   0.49402   0.58973
O21      0.45959   0.45227   0.68941
O22      0.51100   0.08246   0.91392
O23      0.41018   0.01665   0.91955
O24      0.45884   0.04337   0.81276
O25      0.58365   0.00180   0.08786
O26      0.59012   0.08892   0.00451
O27      0.69127   0.03882   0.04692
O28      0.91370   0.08751   0.49434
O29      0.91255  -0.00508   0.41707
O30      0.80862   0.04415   0.45407
O31      0.58210   0.41888   0.49243
O32      0.58828   0.50910   0.41244
O33      0.68964   0.46010   0.45599
O34      0.91452   0.50002   0.09029
O35      0.91626   0.41544   0.00477
O36      0.81132   0.45940   0.04386
O37      0.58136   0.08701   0.50450
O38      0.58380   0.00416   0.41666
O39      0.68714   0.04681   0.46171
O40      0.91506   0.50196   0.41868
O41      0.91604   0.41301   0.50022
O42      0.81118   0.45614   0.45904
O43      0.58979   0.50154   0.08548
O44      0.58354   0.41310   0.00460
O45      0.69090   0.45543   0.03969
O46      0.92173   0.00317   0.08051
O47      0.91356   0.08521  -0.00792
O48      0.81326   0.04074   0.04274
O49      0.00353   0.09080   0.91272
O50      0.08017  -0.00204   0.92072
O51      0.04418   0.03770   0.81231
O52      0.49216   0.08650   0.58600
O53      0.41718  -0.00747   0.58949
O54      0.45532   0.04286   0.69206
O55      0.41279   0.50096   0.91214
O56      0.49973   0.41739   0.91798
O57      0.46010   0.45570   0.81070
O58      0.08441   0.50780   0.58858
O59      0.00351   0.41835   0.58341
O60      0.04343   0.45751   0.69039
O61      0.08335   0.59010   0.50031
O62     -0.00052   0.58800   0.41373
O63      0.04218   0.69332   0.45374
O64     -0.00255   0.90940   0.08827
O65      0.08516   0.91237   0.00598
O66      0.04286   0.80658   0.04476
O67      0.50636   0.58880   0.08327
O68      0.42040   0.58514  -0.00159
O69      0.45981   0.69156   0.03990
O70      0.41578   0.91594   0.49608
O71      0.50557   0.91229   0.41581
O72      0.45664   0.80944   0.45638
O73      0.95875   0.31206   0.96083
O74      0.54412   0.18974   0.95717
O75      0.54072   0.31375   0.53665
O76      0.95828   0.19005   0.54033
O77      0.95690   0.95622   0.31162
O78      0.95671   0.55106   0.19060
O79      0.54118   0.54774   0.30875
O80      0.53907   0.95418   0.18956
O81      0.30895   0.96078   0.95512
O82      0.19090   0.96295   0.55179
O83      0.30891   0.54354   0.53944
O84      0.19137   0.54530   0.96163
O85      0.31197   0.95995   0.54014
O86      0.18801   0.54619   0.54040
O87      0.31241   0.54503   0.96253
O88      0.18713   0.95764   0.95978
O89      0.95434   0.96043   0.18896
O90      0.54487   0.95856   0.31156
O91      0.54020   0.54035   0.18830
O92      0.95446   0.54194   0.31168
O93      0.96464   0.31125   0.54360
O94      0.95559   0.19191   0.95563
O95      0.54151   0.31086   0.95691
O96      0.53593   0.19153   0.54442
O97      0.24594   0.46372   0.47422
O98      0.24611   0.03758   0.47518
O99      0.25106   0.47583   0.03998
O100      0.24983   0.01930   0.04196
O101      0.45355   0.25198   0.48099
O102      0.47346   0.24921   0.03502
O103      0.04552   0.24801   0.48035
O104      0.02913   0.24655   0.03411
O105      0.47169   0.46584   0.25405
O106      0.02817   0.47178   0.24698
O107      0.46593   0.02696   0.25162
O108      0.03161   0.02827   0.25122
O109     -0.24900  -0.46704  -0.47012
O110     -0.24938   0.96654  -0.47455
O111     -0.24918  -0.46162   0.97526
O112     -0.24903   0.97116   0.96685
O113     -0.47575  -0.24662  -0.46120
O114     -0.45341  -0.24864   0.98205
O115      0.96374  -0.24853  -0.47553
O116      0.95459  -0.24741   0.98238
O117     -0.47101  -0.46808  -0.25224
O118      0.96016  -0.47772  -0.25186
O119     -0.48064   0.95897  -0.24937
O120      0.97923   0.95667  -0.24870
O121      0.31108   0.39344   0.40084
O122      0.19064   0.39477   0.39167
O123      0.18894   0.10514   0.39286
O124      0.30979   0.10195   0.39519
O125      0.18855   0.39523   0.10465
O126      0.30952   0.39493   0.10774
O127      0.31269   0.10304   0.10133
O128      0.19256   0.10025   0.11002
O129      0.39728   0.31016   0.39168
O130      0.39302   0.18957   0.39717
O131      0.39553   0.19026   0.10611
O132      0.39633   0.31112   0.10442
O133      0.10771   0.19455   0.39161
O134      0.09991   0.31510   0.39565
O135      0.10454   0.30862   0.10483
O136      0.11060   0.18806   0.10157
O137      0.38949   0.39796   0.30979
O138      0.39775   0.39644   0.18979
O139      0.10156   0.39578   0.18847
O140      0.10259   0.39956   0.30918
O141      0.39573   0.10256   0.18888
O142      0.39507   0.10586   0.30972
O143      0.10314   0.10744   0.30784
O144      0.10028   0.10394   0.18719
O145     -0.30936  -0.39233  -0.39705
O146     -0.18898  -0.39941  -0.39035
O147     -0.31057   0.90039  -0.39419
O148     -0.18971   0.89607  -0.39651
O149     -0.30831  -0.39661   0.89226
O150     -0.18748  -0.39893   0.89274
O151     -0.31175   0.89551   0.89705
O152     -0.19091   0.89219   0.89626
O153     -0.39739  -0.30968  -0.39445
O154     -0.39195  -0.18890  -0.39585
O155     -0.39456  -0.31224   0.89801
O156     -0.39506  -0.19166   0.89321
O157      0.89326  -0.31160  -0.40008
O158      0.89393  -0.19094  -0.39568
O159      0.89590  -0.31226   0.89961
O160      0.89592  -0.19178   0.89291
O161     -0.39324  -0.39637  -0.31038
O162     -0.39728  -0.39575  -0.18952
O163      0.89924  -0.38994  -0.30864
O164      0.90129  -0.39429  -0.18784
O165     -0.39746   0.89570  -0.31016
O166     -0.39623   0.89673  -0.18931
O167      0.89622   0.89574  -0.31162
O168      0.89266   0.89530  -0.19079
#
#_symmetry_space_group_name_H-M  P N -3 N
#_symmetry_Int_Tables_number  222
#
#   Coordination Sequence :
#
# PCOD1500203 B2O3            R =  0.0031  222
#   4
#  48 24 24 16
#    3   6  11  18  29  42  57  73  91 112
#    3   6  12  18  26  42  55  69  90 115
#    3   6  12  18  26  37  53  70  96 118
#    3   6  12  18  24  34  49  75  93 117
#
#_framework_density   14.78
#
