data_PCOD2234541
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD2234541 R =  0.0065
Probable space group: P M -3 N                            
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   48
_cell_length_a         22.3518
_cell_length_b         22.3518
_cell_length_c         22.3518
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume         11167.08
_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      0.28609   0.55504   0.63907
B2      0.71954   0.44576   0.64502
B3      0.71780   0.55417   0.35898
B4      0.28473   0.44106   0.35973
B5      0.63840   0.28762   0.55741
B6      0.64060   0.71751   0.44467
B7      0.35860   0.71576   0.55799
B8      0.36071   0.28405   0.44336
B9      0.55746   0.64111   0.28898
B10      0.44241   0.64479   0.72040
B11      0.55805   0.35546   0.71188
B12      0.44530   0.36210   0.28681
B13      0.05109   0.78687   0.86199
B14      0.94893   0.20430   0.86582
B15      0.05491   0.21559   0.14227
B16      0.94429   0.78674   0.13937
B17      0.78380   0.14267   0.94683
B18      0.21143   0.13973   0.05695
B19      0.21504   0.86229   0.94850
B20      0.78091   0.85753   0.05237
B21      0.13734   0.05218   0.21439
B22      0.14031   0.94935   0.79193
B23      0.86669   0.05331   0.79326
B24      0.86440   0.94395   0.20907
B25      0.71796   0.44417   0.35798
B26      0.28514   0.55285   0.36290
B27      0.28688   0.44579   0.63943
B28      0.72029   0.55618   0.64343
B29      0.36065   0.71404   0.44560
B30      0.35657   0.27822   0.55689
B31      0.63554   0.29127   0.44656
B32      0.64009   0.71587   0.55763
B33      0.44859   0.35783   0.71089
B34      0.55763   0.36027   0.28765
B35      0.44581   0.63957   0.29074
B36      0.55169   0.64033   0.71374
B37      0.93946   0.22078   0.14764
B38      0.06039   0.77800   0.14983
B39      0.93923   0.77775   0.85275
B40      0.06099   0.21717   0.85466
B41      0.20115   0.86921   0.05857
B42      0.78138   0.85210   0.93919
B43      0.79149   0.14193   0.06080
B44      0.21431   0.14314   0.93898
B45      0.86199   0.94001   0.79568
B46      0.85995   0.06042   0.20681
B47      0.14147   0.93950   0.20716
B48      0.14633   0.06112   0.78184
B49      0.44138   0.72352   0.63382
B50     -0.44405  -0.72116   0.62876
B51     -0.44084   0.72298  -0.63167
B52      0.44371  -0.71740  -0.63202
B53      0.63102   0.44420   0.71657
B54      0.63844  -0.44264  -0.71993
B55     -0.63279  -0.44169   0.72135
B56     -0.63362   0.44208  -0.71745
B57      0.71296   0.63014   0.44606
B58     -0.72352   0.63837  -0.44198
B59      0.71595  -0.63219  -0.44170
B60     -0.71604  -0.63506   0.44221
B61      1.21702   0.94306  -0.12918
B62     -0.21251   0.05678  -0.12588
B63      1.21677   0.05447   1.13185
B64     -0.21161   0.94323   1.12666
B65      0.94546   1.13132  -0.21697
B66      0.06028   1.13467   1.21594
B67      0.05303  -0.12638  -0.20784
B68      0.94442  -0.13423   1.21787
B69      1.13283   1.21629   0.05571
B70      1.12586  -0.20713   0.95032
B71     -0.13202   1.21338   0.94595
B72     -0.13635  -0.21468   0.05764
B73     -0.44267  -0.71879  -0.63226
B74      0.44603   0.71934  -0.63067
B75      0.44112  -0.72171   0.62917
B76     -0.44660   0.71907   0.62800
B77     -0.63396  -0.44367  -0.71215
B78     -0.62799   0.44669   0.71394
B79      0.63751   0.44500  -0.72083
B80      0.62877  -0.44440   0.71470
B81     -0.71352  -0.63626  -0.44328
B82      0.71675  -0.63319   0.44504
B83     -0.71763   0.63413   0.44666
B84      0.71717   0.63233  -0.43871
B85     -0.22211   0.06038   1.13690
B86      1.22788   0.94200   1.13917
B87     -0.21805   0.93976  -0.12916
B88      1.21967   0.05838  -0.13695
B89      0.06000  -0.13509   1.21937
B90      0.93977  -0.13752  -0.21790
B91      0.94202   1.13633   1.21659
B92      0.06026   1.13595  -0.21995
B93     -0.12998  -0.21595   0.94080
B94     -0.13370   1.22160   0.06149
B95      1.12942  -0.21624   0.06375
B96      1.13541   1.21917   0.93983
O1      0.25892   0.50017   0.64476
O2      0.33965   0.56568   0.66706
O3      0.27559   0.58401   0.58607
O4      0.74687   0.50076   0.64478
O5      0.68686   0.43070   0.69483
O6      0.70675   0.41861   0.59152
O7      0.74537   0.49912   0.35689
O8      0.73586   0.59239   0.40340
O9      0.69013   0.57496   0.30832
O10      0.25999   0.49717   0.35690
O11      0.25964   0.40134   0.39928
O12      0.31640   0.42079   0.31112
O13      0.61483   0.30379   0.50301
O14      0.60269   0.25592   0.59603
O15      0.68980   0.31521   0.57632
O16      0.64572   0.74017   0.50156
O17      0.68510   0.68046   0.42473
O18      0.60259   0.74535   0.40557
O19      0.35461   0.73903   0.50134
O20      0.39570   0.74377   0.59804
O21      0.31088   0.68397   0.58016
O22      0.37887   0.29222   0.50139
O23      0.31048   0.31284   0.42308
O24      0.39988   0.25843   0.40353
O25      0.50127   0.64096   0.26418
O26      0.58699   0.58762   0.29514
O27      0.57683   0.69099   0.31903
O28      0.49880   0.64434   0.74478
O29      0.43331   0.67200   0.66629
O30      0.40183   0.60439   0.74262
O31      0.50296   0.35023   0.73847
O32      0.59659   0.39699   0.73533
O33      0.56505   0.33378   0.65486
O34      0.50150   0.35669   0.26289
O35      0.43290   0.33679   0.34131
O36      0.40603   0.40092   0.26006
O37      0.00421   0.75203   0.84326
O38      0.07729   0.82667   0.82334
O39      0.07914   0.77415   0.91513
O40      1.00970   0.21138   0.87010
O41      0.91211   0.23091   0.90714
O42      0.92463   0.17920   0.81533
O43      0.00018   0.24101   0.15306
O44      0.07969   0.21850   0.08631
O45      0.08307   0.18350   0.18642
O46      1.00387   0.78788   0.12496
O47      0.90347   0.76435   0.09939
O48      0.92474   0.81454   0.19043
O49      0.78077   0.13611   1.00780
O50      0.76122   0.09860   0.91065
O51      0.81655   0.18869   0.92304
O52      0.21410   0.13333  -0.00400
O53      0.18074   0.18729   0.08084
O54      0.23713   0.09700   0.09277
O55      0.22753   0.86144   1.00857
O56      0.17184   0.82529   0.92556
O57      0.24071   0.90518   0.91292
O58      0.77821   0.86325  -0.00866
O59      0.81090   0.81002   0.07706
O60      0.76197   0.90393   0.08764
O61      0.14488  -0.00264   0.24083
O62      0.09861   0.09277   0.23910
O63      0.16283   0.06313   0.15965
O64      0.15455   1.00390   0.76777
O65      0.08757   0.92199   0.77692
O66      0.18137   0.91967   0.82667
O67      0.86996  -0.00738   0.78464
O68      0.82069   0.07666   0.82642
O69      0.90525   0.08976   0.76263
O70      0.87190   1.00469   0.21220
O71      0.90352   0.90673   0.23830
O72      0.82032   0.92012   0.17379
O73      0.73666   0.40335   0.39990
O74      0.68898   0.42609   0.30695
O75      0.26677   0.58791   0.40970
O76      0.31454   0.57656   0.31456
O77      0.31988   0.42724   0.68772
O78      0.26742   0.40515   0.59790
O79      0.66289   0.56239   0.66422
O80      0.74342   0.59761   0.60456
O81      0.31455   0.68062   0.42295
O82      0.40220   0.73875   0.40775
O83      0.39533   0.25276   0.59716
O84      0.30788   0.30984   0.57712
O85      0.68982   0.31382   0.42918
O86      0.59926   0.26066   0.40767
O87      0.60009   0.74249   0.59574
O88      0.68641   0.68212   0.57997
O89      0.41241   0.40346   0.72997
O90      0.42575   0.31065   0.67899
O91      0.58554   0.41482   0.29144
O92      0.57842   0.31188   0.31900
O93      0.42693   0.69121   0.31819
O94      0.40526   0.59941   0.26837
O95      0.56783   0.68866   0.67947
O96      0.59568   0.60312   0.73503
O97      0.91590   0.18677   0.19294
O98      0.90623   0.24479   0.10209
O99      0.09433   0.75419   0.10454
O100      0.08323   0.81383   0.19411
O101      0.90747   0.75642   0.90058
O102      0.91489   0.81310   0.80888
O103      0.09372   0.24136   0.90055
O104      0.08438   0.18503   0.80799
O105      0.23850   0.90568   0.09080
O106      0.16762   0.82606   0.08653
O107      0.82319   0.81446   0.91476
O108      0.75575   0.89808   0.90758
O109      0.81814   0.19154   0.08504
O110      0.76067   0.10061   0.09392
O111      0.18335   0.19011   0.91449
O112      0.23904   0.09755   0.90630
O113      0.90032   0.90533   0.76274
O114      0.81214   0.91655   0.82265
O115      0.90283   0.09322   0.23585
O116      0.80775   0.08409   0.18499
O117      0.19444   0.91802   0.18478
O118      0.10202   0.90513   0.23917
O119      0.10062   0.09491   0.75876
O120      0.19365   0.08384   0.81348
O121      0.49797   0.74529   0.62412
O122     -0.50137  -0.74150   0.62109
O123     -0.49809   0.74459  -0.62783
O124      0.50028  -0.74107  -0.63144
O125      0.62044   0.50013   0.73944
O126      0.63487  -0.49858  -0.74470
O127     -0.62625  -0.49892   0.74259
O128     -0.63195   0.50026  -0.73682
O129      0.73600   0.62877   0.50299
O130     -0.74574   0.64156  -0.49915
O131      0.73935  -0.62710  -0.49825
O132     -0.73661  -0.63229   0.49990
O133      1.23866   1.00000  -0.13616
O134     -0.23305  -0.00097  -0.12565
O135      1.24559   0.00065   1.13838
O136     -0.23320   1.00059   1.13114
O137      1.00226   1.13466  -0.23967
O138      0.00117   1.13487   1.23252
O139     -0.00138  -0.13506  -0.23484
O140      1.00205  -0.13214   1.23904
O141      1.13658   1.23743  -0.00169
O142      1.13305  -0.23383   1.00512
O143     -0.13278   1.23756   1.00243
O144     -0.13164  -0.23347  -0.00054
#
#_symmetry_space_group_name_H-M  P M -3 N                            
#_symmetry_Int_Tables_number  223
#
#   Starting Wyckoff positions:
#
#    1    48l     0.2835   0.5577   0.6403
#    2    48l     0.4395   0.7277   0.6351
#
#   Coordination Sequence :
#
# PCOD2234541 B2O3            R =  0.0065  223
#   1
#  96
#    3   5   7   8   8   7   5   3   1   0
#
#_framework_density    8.60
#
