data_PCOD1500202
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500202 R =  0.0034
Probable space group: P N -3 N
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   48
_cell_length_a         19.4603
_cell_length_b         19.4603
_cell_length_c         19.4603
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          7369.71
_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      0.25118   0.67876   0.68064
B2      0.24310   0.81518   0.67852
B3      0.25023   0.68285   0.81705
B4      0.24567   0.81962   0.81503
B5      0.68421   0.24827   0.68128
B6      0.68144   0.25751   0.81712
B7      0.82081   0.25453   0.68093
B8      0.81821   0.25070   0.81709
B9      0.68116   0.68533   0.25139
B10      0.81800   0.68380   0.24698
B11      0.68136   0.82130   0.24685
B12      0.81783   0.81952   0.25207
B13      0.74224   0.31906   0.31658
B14      0.74958   0.18275   0.31517
B15      0.75508   0.32053   0.18073
B16      0.75943   0.18403   0.17906
B17      0.31447   0.74988   0.31584
B18      0.31699   0.75028   0.17915
B19      0.17847   0.74752   0.31517
B20      0.18116   0.73972   0.17861
B21      0.31956   0.31881   0.74662
B22      0.18323   0.31892   0.74635
B23      0.32056   0.18253   0.74448
B24      0.18424   0.18293   0.73886
B25      0.24955   0.57964   0.58051
B26      0.25076  -0.08228   0.58322
B27      0.24943   0.58655  -0.08023
B28      0.24747  -0.08374  -0.08330
B29      0.58152   0.25135   0.58574
B30      0.58456   0.24558  -0.08280
B31     -0.07764   0.24662   0.58521
B32     -0.08668   0.25182  -0.07991
B33      0.58259   0.58604   0.24286
B34     -0.08684   0.58010   0.25117
B35      0.57665  -0.08516   0.24741
B36     -0.08587  -0.07811   0.25294
B37     -0.25043  -0.58286  -0.58299
B38     -0.25387   1.08087  -0.58835
B39     -0.25219  -0.58057   1.08097
B40     -0.24908   1.08728   1.07774
B41     -0.58273  -0.25066  -0.58812
B42     -0.58940  -0.24673   1.07522
B43      1.07937  -0.24730  -0.58491
B44      1.08056  -0.25282   1.08040
B45     -0.58382  -0.57905  -0.24961
B46      1.08539  -0.58010  -0.24821
B47     -0.58311   1.08010  -0.25165
B48      1.08622   1.08212  -0.25279
B49      0.55031  -0.04504   0.11768
B50     -0.05421   0.53978   0.12191
B51     -0.05316  -0.03702   0.38125
B52      0.55188   0.54340   0.37231
B53      0.12115   0.54913  -0.04039
B54      0.12273  -0.05065   0.53992
B55      0.37217  -0.04078  -0.03898
B56      0.38020   0.55121   0.54084
B57     -0.04176   0.11835   0.54945
B58      0.54404   0.11686  -0.04985
B59     -0.04294   0.37906  -0.04864
B60      0.54212   0.37967   0.54845
B61     -0.04498   0.55009   0.38084
B62      0.54014  -0.04897   0.37713
B63     -0.04502  -0.05249   0.12203
B64      0.53983   0.55082   0.11493
B65      0.54987   0.12194   0.54357
B66     -0.05249   0.12046  -0.04567
B67     -0.05126   0.37815   0.54669
B68      0.54864   0.37559  -0.04537
B69      0.11634  -0.04573  -0.05260
B70      0.11842   0.54430   0.55077
B71      0.38037  -0.04458   0.54927
B72      0.37937   0.54561  -0.04884
B73     -0.55192   0.04327  -0.12108
B74      1.05627   0.45012  -0.11606
B75      1.05025   0.03856   0.62024
B76     -0.54969   0.45861   0.62044
B77     -0.12442  -0.54788   0.03788
B78     -0.12648   1.05335   0.46020
B79      0.62208   1.04738   0.04266
B80      0.61856  -0.55150   0.45204
B81      0.04039  -0.11799  -0.55195
B82      0.45313  -0.11585   1.04824
B83      0.03973   0.61738   1.05161
B84      0.45543   0.61867  -0.55760
B85      0.04178  -0.54905   0.62333
B86      0.45995   1.04624   0.62035
B87      0.04355   1.05235  -0.12282
B88      0.45333  -0.55152  -0.11868
B89     -0.55108  -0.12191   0.45443
B90      1.04786  -0.12265   0.04336
B91      1.04943   0.62256   0.45607
B92     -0.54264   0.62919   0.03333
B93     -0.12006   0.04251   1.05012
B94     -0.12108   0.45501  -0.54811
B95      0.61838   0.04208  -0.54959
B96      0.61867   0.45737   1.04485
O1      0.24539   0.74656   0.66212
O2      0.25115   0.66286   0.74940
O3      0.24936   0.62785   0.63203
O4      0.24529   0.83538   0.74621
O5      0.25159   0.86319   0.62774
O6      0.24847   0.75152   0.83334
O7      0.24765   0.63453   0.86819
O8      0.25221   0.87021   0.86355
O9      0.66449   0.25477   0.74863
O10      0.75243   0.25159   0.66381
O11      0.63581   0.25423   0.63053
O12      0.74984   0.25444   0.83419
O13      0.63268   0.24277   0.86576
O14      0.83785   0.25196   0.74940
O15      0.86997   0.24202   0.63215
O16      0.86680   0.25726   0.86752
O17      0.74947   0.66745   0.25031
O18      0.66263   0.75331   0.24911
O19      0.63259   0.63564   0.24008
O20      0.83667   0.75179   0.24710
O21      0.86695   0.63331   0.25018
O22      0.74980   0.83789   0.24948
O23      0.63243   0.87184   0.24670
O24      0.86739   0.86929   0.25725
O25      0.74278   0.25054   0.33348
O26      0.74954   0.33767   0.24889
O27      0.75073   0.36755   0.36697
O28      0.75657   0.16551   0.24710
O29      0.74183   0.13250   0.36392
O30      0.75729   0.25252   0.16218
O31      0.74832   0.37024   0.13134
O32      0.74876   0.13545   0.12914
O33      0.33315   0.74959   0.24780
O34      0.24640   0.74839   0.33408
O35      0.36396   0.75070   0.36588
O36      0.24919   0.74449   0.16053
O37      0.36767   0.74514   0.13052
O38      0.16251   0.74321   0.24661
O39      0.12766   0.75356   0.36362
O40      0.13156   0.74718   0.12905
O41      0.25143   0.33679   0.74819
O42      0.33820   0.25080   0.74495
O43      0.36917   0.36855   0.74973
O44      0.16556   0.25074   0.74352
O45      0.13327   0.36828   0.75020
O46      0.25225   0.16484   0.74309
O47      0.37060   0.13314   0.74714
O48      0.13457   0.13308   0.74232
O49      0.31097   0.56197   0.55038
O50      0.18813   0.55168   0.55966
O51      0.19101  -0.06554   0.54969
O52      0.31165  -0.05342   0.56243
O53      0.18913   0.56480  -0.05082
O54      0.31101   0.55819  -0.06098
O55      0.30574  -0.06130  -0.05057
O56      0.18465  -0.05731  -0.06547
O57      0.55295   0.31142   0.56228
O58      0.56423   0.18986   0.55589
O59      0.55586   0.18581  -0.05872
O60      0.56370   0.30785  -0.05738
O61     -0.04715   0.18769   0.56122
O62     -0.06164   0.30913   0.55679
O63     -0.05626   0.31013  -0.05447
O64     -0.06828   0.18849  -0.05516
O65      0.56697   0.55560   0.30446
O66      0.55281   0.56305   0.18322
O67     -0.06719   0.54994   0.19052
O68     -0.05714   0.56093   0.31220
O69      0.55401  -0.05630   0.18716
O70      0.55188  -0.06089   0.30869
O71     -0.06401  -0.04669   0.31218
O72     -0.05574  -0.06268   0.19100
O73     -0.18983  -0.55439  -0.56087
O74     -0.31212  -0.56291  -0.55518
O75     -0.19349   1.07059  -0.55345
O76     -0.31326   1.05160  -0.56407
O77     -0.19236  -0.56397   1.04760
O78     -0.31316  -0.55195   1.06040
O79     -0.18824   1.05506   1.06269
O80     -0.30946   1.06024   1.05349
O81     -0.56183  -0.19059  -0.55768
O82     -0.55454  -0.31248  -0.56937
O83     -0.56242  -0.18328   1.06110
O84     -0.56095  -0.30376   1.04512
O85      1.04891  -0.18688  -0.56498
O86      1.06205  -0.30885  -0.55507
O87      1.05973  -0.19169   1.05199
O88      1.04955  -0.31360   1.06260
O89     -0.55528  -0.55871  -0.18838
O90     -0.56201  -0.55137  -0.31076
O91      1.06266  -0.55596  -0.18598
O92      1.05377  -0.56026  -0.30802
O93     -0.56218   1.05318  -0.19003
O94     -0.55356   1.05744  -0.31139
O95      1.05728   1.06715  -0.19036
O96      1.06224   1.05100  -0.31136
O97      0.58566   0.00845   0.08875
O98      0.51024  -0.08704   0.07779
O99     -0.09100   0.49204   0.08537
O100     -0.00917   0.58236   0.08837
O101     -0.09241   0.00926   0.41702
O102     -0.01066  -0.08153   0.41586
O103      0.58597   0.49310   0.40816
O104      0.50321   0.58274   0.40493
O105      0.08913   0.50250  -0.08234
O106      0.08432   0.58220   0.00980
O107      0.08937  -0.00886   0.58580
O108      0.08593  -0.08478   0.49048
O109      0.40298   0.00309  -0.08472
O110      0.41201  -0.07723   0.00626
O111      0.41428   0.50737   0.58433
O112      0.41549   0.58514   0.49003
O113      0.00619   0.08045   0.58454
O114     -0.09199   0.08572   0.51245
O115      0.49292   0.08492  -0.08627
O116      0.58848   0.07850  -0.01093
O117      0.01309   0.40689  -0.08109
O118     -0.08760   0.42052  -0.01327
O119      0.49543   0.41634   0.58643
O120      0.58128   0.41239   0.49979
O121      0.00353   0.58836   0.41486
O122     -0.08464   0.50395   0.41647
O123      0.48902  -0.08412   0.41056
O124      0.58105  -0.00423   0.41281
O125      0.00447  -0.08914   0.08774
O126     -0.08572  -0.00700   0.08674
O127      0.50066   0.59676   0.07852
O128      0.58101   0.50546   0.07994
O129      0.50715   0.08688   0.58730
O130      0.58568   0.08675   0.49405
O131     -0.00516   0.08923  -0.08761
O132     -0.08493   0.08304   0.00443
O133     -0.00696   0.41339   0.58880
O134     -0.08777   0.41264   0.49728
O135      0.49995   0.40838  -0.08428
O136      0.58622   0.41194   0.00192
O137      0.08141  -0.08668  -0.00707
O138      0.08151   0.00323  -0.08944
O139      0.08463   0.58714   0.50605
O140      0.08253   0.49656   0.58821
O141      0.41389  -0.08929   0.50625
O142      0.41619   0.00639   0.58216
O143      0.41684   0.59037  -0.00937
O144      0.41231   0.49358  -0.08319
#
#_symmetry_space_group_name_H-M  P N -3 N
#_symmetry_Int_Tables_number  222
#
#   Coordination Sequence :
#
# PCOD1500202 B2O3            R =  0.0034  222
#   3
#  24 24 48
#    3   5   9  18  26  34  50  70  88 102
#    3   6  11  19  24  44  52  62  90 110
#    3   6  11  20  28  37  51  68  88 107
#
#_framework_density   13.03
#
