data_PCOD1500183
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500183 R =  0.0019
Probable space group: F D -3
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   48
_cell_length_a         18.2405
_cell_length_b         18.2405
_cell_length_c         18.2405
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          6068.93
_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      0.07503   0.07062   0.89848
B2      0.17769   0.17864   0.89130
B3      0.17690   0.07451   0.34492
B4      0.06858   0.17754   0.35014
B5      0.90100   0.07236   0.07275
B6      0.89818   0.17761   0.17881
B7      0.34104   0.17692   0.06848
B8      0.34168   0.07184   0.17597
B9      0.07324   0.89619   0.06995
B10      0.17762   0.89347   0.17790
B11      0.07655   0.34726   0.17895
B12      0.17938   0.35231   0.06967
B13      0.93052   0.92945   0.10292
B14      0.82285   0.82596   0.10581
B15      0.81709   0.92486   0.65071
B16      0.92731   0.82288   0.65676
B17      0.11293   0.92896   0.92935
B18      0.10657   0.82612   0.82127
B19      0.65666   0.82166   0.92422
B20      0.64721   0.93058   0.82315
B21      0.92987   0.09281   0.92747
B22      0.82260   0.09216   0.82240
B23      0.92866   0.64979   0.82297
B24      0.82179   0.65005   0.92814
B25      0.56932   0.07014   0.39215
B26      0.67600   0.17507   0.39533
B27      0.67696   0.07435  -0.15037
B28      0.56984   0.17932  -0.15030
B29      0.39306   0.07136   0.56990
B30      0.40485   0.17655   0.67569
B31     -0.14989   0.17560   0.57306
B32     -0.14987   0.06798   0.67741
B33      0.56980   0.90787   0.56975
B34      0.67278   0.90153   0.67911
B35      0.57508   0.34814   0.67676
B36      0.67945   0.34239   0.56899
B37      0.42374   0.92875   0.59618
B38      0.31841   0.82326   0.60181
B39      0.32054   0.92595   0.14963
B40      0.42929   0.82252   0.14939
B41      0.59500   0.92704   0.42522
B42      0.59643   0.81870   0.32164
B43      0.15355   0.82378   0.42897
B44      0.15892   0.92770   0.32139
B45      0.42640   0.09941   0.42622
B46      0.32013   0.10379   0.31992
B47      0.42802   0.65080   0.32215
B48      0.32142   0.65758   0.42778
B49      0.57256   0.57338   0.89843
B50      0.68013   0.67764   0.89576
B51      0.67998   0.57366   0.35700
B52      0.56996   0.67478   0.35468
B53      0.40445   0.56776   0.07334
B54      0.41055   0.67759   0.17590
B55     -0.15868   0.68200   0.07329
B56     -0.15248   0.57335   0.17698
B57      0.57627   0.40473   0.07131
B58      0.68049   0.40490   0.17979
B59      0.57363  -0.15536   0.17624
B60      0.68020  -0.15716   0.07031
B61      0.43139   0.42426   0.10220
B62      0.32171   0.32260   0.09772
B63      0.32425   0.42769   0.64875
B64      0.43044   0.32168   0.65089
B65      0.60368   0.43017   0.92663
B66      0.60083   0.32327   0.82113
B67      0.15207   0.32152   0.92605
B68      0.15322   0.42837   0.82033
B69      0.42717   0.59201   0.92830
B70      0.32109   0.59417   0.82183
B71      0.42832   0.14468   0.81981
B72      0.32046   0.14659   0.92398
B73      0.07185   0.57280   0.39967
B74      0.17638   0.68013   0.39975
B75      0.17575   0.57358  -0.15511
B76      0.07262   0.68297  -0.15116
B77      0.90331   0.56950   0.57478
B78      0.90271   0.67705   0.67941
B79      0.34787   0.68002   0.57319
B80      0.35004   0.57200   0.67724
B81      0.07080   0.40691   0.57178
B82      0.17922   0.40428   0.67594
B83      0.07093  -0.14221   0.67953
B84      0.17584  -0.14400   0.57316
B85      0.92812   0.42687   0.60964
B86      0.82398   0.31990   0.59972
B87      0.82514   0.42702   0.15703
B88      0.93156   0.32125   0.15317
B89      0.09897   0.42936   0.42613
B90      0.10300   0.32027   0.32335
B91      0.65001   0.31959   0.42468
B92      0.65228   0.43131   0.32434
B93      0.92722   0.59286   0.42933
B94      0.82302   0.59953   0.32157
B95      0.92347   0.15079   0.32219
B96      0.81834   0.14662   0.42938
O1      0.12417   0.12609   0.88550
O2      0.00219   0.08664   0.90779
O3      0.10004   0.00072   0.91056
O4      0.15736   0.25010   0.90323
O5      0.24887   0.15780   0.90382
O6      0.11961   0.12240   0.35328
O7      0.24737   0.10030   0.33895
O8      0.16294   0.00111   0.33695
O9      0.09164   0.24883   0.34397
O10     -0.00378   0.16075   0.33857
O11      0.90715   0.12707   0.12390
O12      0.90917   0.00104   0.09513
O13      0.91056   0.08934   0.00006
O14      0.90815   0.25048   0.16282
O15      0.90035   0.15547   0.25074
O16      0.34216   0.12305   0.12093
O17      0.33402   0.24901   0.08876
O18      0.34053   0.15845  -0.00448
O19      0.33980   0.09369   0.24796
O20      0.33777  -0.00141   0.15915
O21      0.12376   0.89019   0.12546
O22      0.00118   0.90946   0.08692
O23      0.09723   0.90625  -0.00062
O24      0.24918   0.90347   0.15688
O25      0.15851   0.90479   0.24974
O26      0.12908   0.35319   0.12550
O27      0.09670   0.33954   0.25096
O28      0.00461   0.33782   0.15923
O29      0.25280   0.35041   0.08600
O30      0.15699   0.33788  -0.00071
O31      0.87797   0.87665   0.11334
O32      0.84050   0.75326   0.09722
O33      0.75277   0.84801   0.08957
O34      0.87200   0.87347   0.65189
O35      0.74567   0.90347   0.66066
O36      0.83479   0.99786   0.65486
O37      0.91073   0.74978   0.66239
O38      0.99885   0.84543   0.66183
O39      0.11904   0.87749   0.87474
O40      0.09397   0.84807   0.75043
O41      0.09529   0.75414   0.84032
O42      0.66192   0.87911   0.87602
O43      0.66578   0.75135   0.89912
O44      0.66085   0.83510   0.99813
O45      0.65203   0.91025   0.75087
O46      0.65314   1.00347   0.84107
O47      0.87639   0.09613   0.87470
O48      0.84130   0.08614   0.74987
O49      0.75022   0.09016   0.84271
O50      0.87714   0.64475   0.87751
O51      0.90682   0.65480   0.75114
O52      0.99975   0.66642   0.84119
O53      0.75043   0.65251   0.90460
O54      0.83783   0.66675   0.99971
O55      0.62155   0.12396   0.38607
O56      0.49788   0.08963   0.40527
O57      0.59109  -0.00076   0.40467
O58      0.65789   0.24748   0.40463
O59      0.74667   0.15223   0.40706
O60      0.62687   0.13044  -0.14878
O61      0.58408   0.25273  -0.15880
O62      0.49924   0.15434  -0.15687
O63      0.39148   0.12625   0.62138
O64      0.40658   0.08845   0.49795
O65      0.39937  -0.00012   0.59252
O66      0.41132   0.24940   0.65861
O67      0.41184   0.15380   0.74701
O68     -0.14421   0.12276   0.62620
O69     -0.15479   0.24802   0.59284
O70     -0.16437   0.15570   0.50201
O71      0.62062   0.90285   0.62494
O72      0.49685   0.91428   0.58629
O73      0.59225   0.90841   0.49798
O74      0.62717   0.34198   0.62292
O75      0.50226   0.34245   0.65881
O76      0.59593   0.34356   0.74886
O77      0.75241   0.33911   0.58697
O78      0.65867   0.33902   0.49680
O79      0.37409   0.87259   0.59056
O80      0.33345   0.74972   0.59740
O81      0.24711   0.84635   0.59526
O82      0.37529   0.87460   0.14526
O83      0.41145   0.74951   0.15364
O84      0.50121   0.84353   0.15581
O85      0.60161   0.87324   0.37317
O86      0.58468   0.74759   0.34312
O87      0.59160   0.83677   0.24880
O88      0.16305   0.87736   0.37708
O89      0.15425   0.75152   0.40820
O90      0.15649   0.84188   0.50187
O91      0.37279   0.10291   0.37356
O92      0.37374   0.65705   0.37380
O93      0.50002   0.64909   0.34415
O94      0.41212   0.66141   0.24936
O95      0.24874   0.66201   0.40928
O96      0.34170   0.66413   0.49994
O97      0.62331   0.62848   0.89183
O98      0.59561   0.50216   0.90627
O99      0.50018   0.59031   0.91048
O100      0.62656   0.62619   0.36400
O101      0.66051   0.50122   0.35084
O102      0.75038   0.59418   0.34024
O103      0.40915   0.62243   0.12489
O104      0.40930   0.49578   0.09459
O105      0.40612   0.58529   0.00019
O106     -0.15596   0.62575   0.12316
O107     -0.15910   0.50058   0.15886
O108     -0.15655   0.59372   0.24935
O109      0.62936   0.40433   0.12460
O110      0.50360   0.40670   0.09075
O111      0.59582   0.41083  -0.00109
O112      0.75379   0.40406   0.16278
O113      0.65892   0.41850   0.25054
O114      0.62746  -0.15827   0.12387
O115      0.37993   0.36950   0.10585
O116      0.37671   0.37395   0.64500
O117      0.34514   0.49932   0.65867
O118      0.25195   0.40868   0.65702
O119      0.60572   0.37649   0.87402
O120      0.15252   0.37696   0.87527
O121      0.15965   0.40672   0.74857
O122      0.15500   0.50158   0.83756
O123      0.37514   0.59196   0.87405
O124      0.33906   0.59275   0.74876
O125      0.24857   0.59214   0.84208
O126      0.37316   0.14008   0.87073
O127      0.12453   0.62603   0.39307
O128      0.09186   0.50029   0.40217
O129      0.00017   0.59196   0.41130
O130      0.12337   0.62742  -0.15128
O131      0.89932   0.62600   0.62433
O132      0.90733   0.49854   0.59940
O133      0.90634   0.58423   0.50106
O134      0.35357   0.62399   0.62308
O135      0.12668   0.40766   0.62220
O136      0.08617   0.41322   0.49846
O137     -0.00050   0.40760   0.59564
O138      0.12196  -0.13480   0.62479
O139      0.87548   0.37332   0.61190
O140      0.88082   0.37682   0.15192
O141      0.10635   0.37377   0.37607
O142      0.64870   0.37327   0.37203
O143      0.87528   0.60094   0.37560
O144      0.87309   0.14584   0.37785
#
#_symmetry_space_group_name_H-M  F D -3
#_symmetry_Int_Tables_number  203
#
#   Coordination Sequence :
#
# PCOD1500183 B2O3            R =  0.0019  203
#   1
#  96
#    3   6  11  20  31  43  66  81 101 125
#
#_framework_density   15.82
#
