data_PCOD1500190
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500190 R =  0.0040
Probable space group: I 4 3 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   60
_cell_length_a         19.8727
_cell_length_b         19.8727
_cell_length_c         19.8727
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          7848.26
_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      0.24879   0.45471   0.05509
B2      0.74273   0.55379   0.04598
B3      0.74765   0.45368   0.95146
B4      0.25170   0.54765   0.95323
B5      0.05122   0.24796   0.44706
B6      0.04483   0.74849   0.54690
B7      0.94636   0.75049   0.45081
B8      0.95323   0.25160   0.54420
B9      0.45092   0.04583   0.25382
B10      0.55352   0.05173   0.74855
B11      0.45427   0.95614   0.74853
B12      0.54941   0.94990   0.24339
B13      0.74662   0.94541   0.55480
B14      0.25451   0.04303   0.54909
B15      0.25990   0.94759   0.45148
B16      0.75660   0.03952   0.45449
B17      0.54576   0.75046   0.94960
B18      0.54588   0.25163   0.04743
B19      0.44905   0.25328   0.94883
B20      0.44942   0.76231   0.04744
B21      0.95566   0.54409   0.75532
B22      0.05038   0.54633   0.23436
B23      0.95497   0.45158   0.25706
B24      0.05018   0.44422   0.74888
B25      0.27580   0.49106   0.18431
B26     -0.27061  -0.47619   0.17976
B27     -0.27090   0.49587  -0.17627
B28      0.27489  -0.48554  -0.17859
B29      0.18132   0.26779   0.48679
B30      0.17557  -0.27688  -0.48906
B31     -0.18429  -0.27794   0.48348
B32     -0.17911   0.27010  -0.48967
B33      0.48218   0.17788   0.27161
B34     -0.48823   0.18074  -0.27613
B35      0.48043  -0.17732  -0.27466
B36     -0.48696  -0.17960   0.27318
B37      0.48379   0.27739  -0.18254
B38     -0.48730  -0.27263  -0.18232
B39      0.49780  -0.26998   0.17080
B40     -0.48330   0.27539   0.18002
B41      0.27819   0.17554  -0.48104
B42     -0.27160   0.17113   0.48435
B43     -0.27877  -0.18397  -0.48413
B44      0.27390  -0.18421   0.48948
B45      0.17897   0.48596  -0.27268
B46      0.17949  -0.47447   0.27572
B47     -0.17549   0.48826   0.27133
B48     -0.17399  -0.49245  -0.27310
B49      0.77821   0.98415   0.68290
B50      0.22871   0.01322   0.68110
B51      0.22915   0.99279   0.32741
B52      0.77692   0.00991   0.32122
B53      0.67245   0.77887   0.99491
B54      0.67689   0.22910   0.01126
B55      0.31800   0.22756   0.98413
B56      0.31549   0.77493   0.01821
B57      0.98723   0.67550   0.77524
B58      0.00802   0.67593   0.22418
B59      0.96944   0.31831   0.22554
B60      0.01384   0.31430   0.77327
B61      0.98528   0.77035   0.32013
B62      0.01354   0.22541   0.31675
B63      0.98758   0.22461   0.67386
B64      0.01967   0.76984   0.67990
B65      0.76961   0.68439   0.01457
B66      0.22296   0.67769   0.98868
B67      0.22637   0.32340   0.02019
B68      0.77405   0.32280   0.98473
B69      0.68014   0.99057   0.22589
B70      0.68331   0.01692   0.77711
B71      0.32360   0.98885   0.77710
B72      0.32212   0.00893   0.22773
B73      0.27898   0.90723   0.00864
B74     -0.28014  -0.90183   0.00532
B75     -0.28643   0.90792   0.00413
B76      0.28013  -0.90433  -0.00713
B77      0.01095   0.28305   0.90617
B78      0.00658  -0.27048  -0.90238
B79     -0.01295  -0.30227   0.91063
B80     -0.01002   0.28308  -0.90618
B81      0.90756   0.00370   0.27772
B82     -0.90140   0.00916  -0.27449
B83      0.91364  -0.01513  -0.29858
B84     -0.90441  -0.00937   0.29612
B85      0.90662   0.28630  -0.01281
B86     -0.90955  -0.28419  -0.00510
B87      0.90305  -0.28567   0.01287
B88     -0.90563   0.28467   0.01292
B89      0.28840   0.00946  -0.90532
B90     -0.30267   0.00361   0.91287
B91     -0.27059   0.00211  -0.90204
B92      0.27527  -0.00660   0.90622
B93      0.01674   0.90228  -0.28583
B94      0.00819  -0.90827   0.28355
B95     -0.00459   0.90275   0.28732
B96     -0.00377  -0.90977  -0.29708
B97      0.78215   1.40216   0.50715
B98      0.20960  -0.40924   0.50729
B99      0.20646   1.40241   0.49603
B100      0.79496  -0.41309   0.48875
B101      0.49973   0.78309   1.40495
B102      0.50760   0.21680  -0.40907
B103      0.49135   0.21351   1.40444
B104      0.49426   0.77456  -0.40278
B105      1.40474   0.50871   0.77498
B106     -0.40121   0.51412   0.22021
B107      1.41169   0.49433   0.20090
B108     -0.40536   0.49727   0.79316
B109      1.40412   0.77258   0.49833
B110     -0.40606   0.20122   0.48950
B111      1.40496   0.22750   0.50582
B112     -0.40969   0.77464   0.50360
B113      0.79273   0.50331  -0.40676
B114      0.18339   0.50445   1.41052
B115      0.21921   0.48871  -0.40456
B116      0.78495   0.48646   1.40210
B117      0.51642   1.41019   0.20279
B118      0.50484  -0.40364   0.77659
B119      0.49575   1.40959   0.78174
B120      0.49532  -0.40165   0.20870
O1      0.25364   0.47489   0.12096
O2      0.24105   0.38784   0.03998
O3      0.25284   0.50129   0.00432
O4      0.74823   0.62043   0.02898
O5      0.74731   0.50534  -0.00284
O6      0.73785   0.53540   0.11230
O7      0.76102   0.38948   0.97288
O8      0.74838   0.46807   0.88392
O9      0.23780   0.61386   0.96687
O10      0.26334   0.52761   0.88817
O11      0.11782   0.25167   0.46500
O12      0.03358   0.24236   0.38056
O13      0.00235   0.24860   0.49578
O14      0.02863   0.75128   0.61401
O15     -0.00459   0.75492   0.49916
O16      0.11014   0.73743   0.52762
O17      0.96227   0.75965   0.38430
O18      0.88086   0.73967   0.46946
O19      0.97045   0.24714   0.61093
O20      0.88693   0.25700   0.52574
O21      0.46836   0.11277   0.25333
O22      0.38441   0.02769   0.25083
O23      0.49975  -0.00221   0.24565
O24      0.62021   0.03584   0.75652
O25      0.50563   0.00215   0.75080
O26      0.53476   0.11751   0.73938
O27      0.39018   0.97547   0.76510
O28      0.46792   0.88961   0.73637
O29      0.61525   0.96956   0.23663
O30      0.53461   0.88401   0.25744
O31      0.75699   0.96565   0.61991
O32      0.75307   0.99073   0.50315
O33      0.73549   0.87884   0.54055
O34      0.24068   0.02615   0.61450
O35      0.24762  -0.00432   0.49940
O36      0.26597   0.10899   0.53240
O37      0.25591   0.96492   0.38469
O38      0.26632   0.88136   0.46979
O39      0.76688   0.02183   0.38852
O40      0.74628   0.10571   0.47122
O41      0.61133   0.76152   0.96800
O42      0.49519   0.75730   0.99602
O43      0.53013   0.73663   0.88382
O44      0.61223   0.24420   0.02993
O45      0.52831   0.25903   0.11387
O46      0.49718   0.25337  -0.00155
O47      0.38322   0.24012   0.96525
O48      0.46654   0.26549   0.88317
O49      0.38187   0.76373   0.03341
O50      0.47108   0.75607   0.11273
O51      0.97393   0.61063   0.75573
O52      1.00424   0.49561   0.74828
O53      0.88954   0.52726   0.74530
O54      0.02065   0.60862   0.23209
O55      0.00987   0.49112   0.24337
O56      0.11729   0.54192   0.25063
O57      0.95876   0.38423   0.24263
O58      0.89232   0.48062   0.26051
O59      0.02861   0.37888   0.75415
O60      0.11733   0.45814   0.74131
O61      0.34314   0.48684   0.19871
O62      0.23166   0.51448   0.23181
O63     -0.21714  -0.49576   0.21874
O64     -0.33417  -0.47609   0.20671
O65     -0.22379   0.50729  -0.22536
O66     -0.33776   0.49583  -0.19352
O67      0.22181  -0.49832  -0.22088
O68      0.33941  -0.48740  -0.20298
O69      0.20054   0.33402   0.48949
O70      0.22567   0.21798   0.50469
O71      0.21888  -0.22546  -0.50449
O72      0.19912  -0.34157  -0.48367
O73     -0.20299  -0.34432   0.48374
O74     -0.22826  -0.23013   0.50696
O75     -0.22300   0.21826  -0.50203
O76     -0.20211   0.33514  -0.48794
O77      0.49813   0.22605   0.22470
O78      0.48198   0.19485   0.33864
O79     -0.50477   0.22447  -0.22540
O80     -0.48923   0.20186  -0.34176
O81      0.49417  -0.21860  -0.22109
O82      0.49250  -0.19975  -0.33880
O83     -0.48973  -0.22801   0.22408
O84     -0.49814  -0.19680   0.33907
O85      0.48937   0.34196  -0.20612
O86     -0.49167  -0.33628  -0.20850
O87      0.49336  -0.33803   0.18195
O88     -0.47742   0.34136   0.19989
O89      0.34295   0.19782  -0.48852
O90     -0.33836   0.18894   0.48443
O91     -0.34427  -0.20348  -0.49300
O92      0.33695  -0.21132   0.49682
O93      0.20226   0.48682  -0.33764
O94      0.18556  -0.49435   0.34152
O95     -0.20107   0.47892   0.33489
O96     -0.19141  -0.49110  -0.33987
O97      0.73239   1.00480   0.73017
O98      0.84498   0.97902   0.69961
O99      0.28152   0.00347   0.72440
O100      0.16434   0.01632   0.70564
O101      0.27029   1.00276   0.27282
O102      0.16098   0.98767   0.31794
O103      0.84103   0.00845   0.29566
O104      0.72314  -0.00117   0.27933
O105      0.72365   0.73264   0.99653
O106      0.68567   0.84502   1.00952
O107      0.72260   0.27958   0.00035
O108      0.69794   0.16336   0.01075
O109      0.27715   0.27988   1.00307
O110      0.29436   0.16278   0.98575
O111      0.29205   0.83964   0.01338
O112      0.27389   0.72200   0.00301
O113      1.00399   0.72281   0.72795
O114      0.98189   0.69294   0.84193
O115     -0.00095   0.71626   0.27941
O116      0.01360   0.70465   0.16167
O117      0.98702   0.27337   0.27487
O118      0.97820   0.30119   0.15931
O119      0.02197   0.29520   0.83912
O120     -0.00918   0.26897   0.72658
O121      0.98936   0.83444   0.29503
O122      0.01176   0.15912   0.29790
O123      0.98996   0.15684   0.68639
O124      0.02740   0.83605   0.69802
O125      0.83598   0.70142   0.02307
O126      0.15725   0.69874   0.99101
O127      0.16093   0.30190   0.01820
O128      0.83915   0.29986   0.98278
O129      0.70275   1.00182   0.16169
O130      0.69549   0.00463   0.84388
O131      0.29912   0.98778   0.84164
O132      0.30790   0.01501   0.16055
O133      0.28475   0.94729   0.06469
O134      0.27398   0.93714  -0.05354
O135     -0.29303  -0.93724  -0.05263
O136     -0.26866  -0.93815   0.06310
O137     -0.27121   0.94328   0.06164
O138     -0.29388   0.94316  -0.05489
O139      0.27509  -0.94470  -0.06298
O140      0.28459  -0.93397   0.05511
O141      0.06363   0.28399   0.95096
O142     -0.05368   0.28539   0.93067
O143     -0.05533  -0.27457  -0.93306
O144      0.06215  -0.26990  -0.94370
O145      0.04904  -0.29527   0.94059
O146     -0.06925  -0.29597   0.95032
O147     -0.06273   0.28271  -0.95102
O148      0.05466   0.28311  -0.93048
O149      0.94659   0.06075   0.27823
O150      0.93909  -0.05785   0.28009
O151     -0.93043  -0.05359  -0.27886
O152     -0.94259   0.06464  -0.27774
O153      0.94301   0.04703  -0.30616
O154      0.95296  -0.07131  -0.29039
O155     -0.94307  -0.06666   0.29501
O156     -0.93557   0.05211   0.29055
O157      0.78428   1.44105   0.56433
O158      0.78290   1.43191   0.44465
O159      0.19661  -0.43739   0.44547
O160      0.21714  -0.45086   0.56195
O161      0.21642   1.43028   0.55854
O162      0.18993   1.44392   0.44329
O163      0.78949  -0.45112   0.43144
O164      0.80049  -0.44263   0.55094
O165      0.55761   0.77902   1.44272
O166      0.44010   0.77853   1.43958
O167      0.44623   0.22877  -0.43850
O168      0.56343   0.20719  -0.44871
O169      0.55356   0.20561   1.43350
O170      0.43648   0.22741   1.44402
O171      0.43637   0.77196  -0.44056
O172      0.55389   0.77135  -0.43764
O173      1.44273   0.56650   0.77107
O174      1.43891   0.44883   0.78005
O175     -0.42859   0.45105   0.21189
O176     -0.44346   0.56885   0.22177
O177      1.43947   0.55762   0.20420
O178      1.45384   0.43946   0.19997
O179     -0.44206   0.43895   0.78811
O180     -0.43900   0.55721   0.78620
#
#_symmetry_space_group_name_H-M  I 4 3 2
#_symmetry_Int_Tables_number  211
#
#   Coordination Sequence :
#
# PCOD1500190 B2O3            R =  0.0040  211
#   3
#  24 48 48
#    3   6  12  22  26  40  58  74 104 126
#    3   6  11  20  30  43  59  77 100 124
#    3   5   9  18  31  45  59  75  96 120
#
#_framework_density   15.29
#
