data_PCOD1501832
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501832 R =  0.0036
Probable space group: P M -3 N
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   36
_cell_length_a         14.0314
_cell_length_b         14.0314
_cell_length_c         14.0314
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2762.53
_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      0.00386   0.31187   0.08853
B2      0.00369   0.69096   0.08671
B3     -0.00202   0.31303   0.90548
B4      0.00036   0.68811   0.90526
B5      0.08270  -0.00074   0.30388
B6      0.08731   0.00436   0.69674
B7      0.90667  -0.00218   0.31771
B8      0.90507   0.00086   0.68815
B9      0.29881   0.08348  -0.00179
B10      0.69398   0.08365  -0.00218
B11      0.30917   0.90438  -0.00268
B12      0.68635   0.90541   0.00038
B13      0.80160   0.49782   0.41465
B14      0.19093   0.50043   0.41277
B15      0.80428   0.50203   0.59147
B16      0.19525   0.50213   0.59014
B17      0.50806   0.59068   0.19225
B18      0.50456   0.59343   0.80494
B19      0.50697   0.41211   0.19248
B20      0.50102   0.41499   0.80146
B21      0.58105   0.79307   0.49872
B22      0.59196   0.19961   0.49580
B23      0.40961   0.79809   0.49762
B24      0.41286   0.19458   0.49659
B25      0.16628   0.35837  -0.09387
B26     -0.16657  -0.36403  -0.09120
B27     -0.16584   0.36167   0.09079
B28      0.17375  -0.35229   0.08358
B29     -0.09857   0.16271   0.38450
B30     -0.08663  -0.16308  -0.37299
B31      0.09440  -0.16565   0.36757
B32      0.09471   0.16454  -0.36338
B33      0.34748  -0.09864   0.16757
B34     -0.36374  -0.09442  -0.16867
B35      0.36139   0.08936  -0.16876
B36     -0.35799   0.09262   0.16688
B37      0.85995   0.67014   0.59351
B38      0.13271   0.33245   0.58964
B39      0.85199   0.32738   0.41501
B40      0.13960   0.66857   0.41173
B41      0.66919   0.41580   0.12668
B42      0.32865   0.40902   0.84583
B43      0.33317   0.59333   0.14408
B44      0.66442   0.58662   0.88069
B45      0.40658   0.86905   0.33156
B46      0.41025   0.14980   0.66938
B47      0.59343   0.86362   0.66541
B48      0.59120   0.15480   0.32667
B49     -0.16274  -0.36018   0.09170
B50      0.17277   0.34964   0.08801
B51      0.16920  -0.36058  -0.09508
B52     -0.17124   0.35584  -0.09406
B53      0.09221  -0.16395  -0.35805
B54      0.07637   0.16700   0.37244
B55     -0.08732   0.16773  -0.35428
B56     -0.08391  -0.16905   0.37606
B57     -0.35456   0.08359  -0.17349
B58      0.35345   0.08861   0.16412
B59     -0.36189  -0.09468   0.16999
B60      0.36783  -0.08900  -0.16883
B61      0.12119   0.33360   0.41256
B62      0.86329   0.66558   0.41460
B63      0.13884   0.66944   0.59146
B64      0.86202   0.33234   0.59366
B65      0.33138   0.59052   0.84555
B66      0.66959   0.59395   0.12619
B67      0.66243   0.40920   0.87305
B68      0.33125   0.41056   0.14692
B69      0.59453   0.14793   0.66747
B70      0.58134   0.87078   0.33515
B71      0.41004   0.14725   0.32750
B72      0.41758   0.86891   0.66547
O1     -0.07818   0.34402   0.13068
O2      0.09006   0.32367   0.13325
O3      0.00128   0.27902  -0.00348
O4      0.09142   0.67737   0.12722
O5     -0.07742   0.66291   0.13370
O6     -0.00390   0.73841   0.00170
O7      0.08090   0.34050   0.86180
O8     -0.08760   0.33089   0.86179
O9     -0.08346   0.66037   0.86336
O10      0.08535   0.66584   0.86217
O11      0.12934  -0.08292   0.32911
O12      0.11571   0.08537   0.33590
O13     -0.00410  -0.00598   0.25913
O14     -0.00171   0.01435   0.73597
O15      0.13810   0.08366   0.67046
O16      0.12697  -0.08443   0.68689
O17      0.86369   0.07976   0.34909
O18      0.86988  -0.08784   0.34765
O19      0.86640  -0.08049   0.64976
O20      0.86255   0.08701   0.66892
O21      0.31296   0.12204  -0.09041
O22      0.33025   0.12953   0.07844
O23      0.24530   0.00216   0.00782
O24      0.65680   0.12772   0.07672
O25      0.68012   0.12235  -0.09079
O26      0.75098   0.00492   0.00812
O27      0.32623   0.85851   0.08206
O28      0.34361   0.86589  -0.08576
O29      0.65977   0.86327  -0.08385
O30      0.66135   0.86287   0.08483
O31      0.76123   0.49964   0.50367
O32      0.82664   0.41247   0.37418
O33      0.83391   0.58114   0.37507
O34      0.23410   0.50500   0.50037
O35      0.16151   0.58319   0.36964
O36      0.16226   0.41448   0.37652
O37      0.82452   0.58815   0.63334
O38      0.83745   0.41919   0.63141
O39      0.16609   0.41647   0.62711
O40      0.16628   0.58524   0.63278
O41      0.51154   0.50147   0.23203
O42      0.42331   0.62700   0.16050
O43      0.59136   0.63580   0.16760
O44      0.50756   0.50491   0.76374
O45      0.58515   0.63131   0.84521
O46      0.41777   0.63258   0.82709
O47      0.58967   0.37011   0.16133
O48      0.42073   0.37545   0.16488
O49      0.41355   0.37301   0.81308
O50      0.58154   0.37026   0.83434
O51      0.49398   0.74839   0.49737
O52      0.62176   0.81743   0.58422
O53      0.61777   0.82988   0.41604
O54      0.50132   0.23597   0.49660
O55      0.63513   0.18014   0.41023
O56      0.63186   0.16733   0.57899
O57      0.37119   0.82661   0.41227
O58      0.37906   0.84023   0.58041
O59      0.37181   0.16783   0.58119
O60      0.36854   0.17521   0.41158
O61      0.16813   0.38939  -0.00117
O62      0.24980   0.35233  -0.14425
O63     -0.16305  -0.39647   0.00096
O64     -0.24738  -0.37906  -0.14414
O65     -0.18354   0.33107  -0.00029
O66     -0.24202   0.38178   0.14866
O67      0.16863  -0.39560  -0.00386
O68      0.26023  -0.34329   0.12805
O69     -0.00807   0.16329   0.42145
O70     -0.14085   0.24724   0.35922
O71      0.00606  -0.15981  -0.40394
O72     -0.12773  -0.24924  -0.35250
O73      0.00715  -0.16520   0.41161
O74      0.14540  -0.24871   0.36009
O75      0.00181   0.16016  -0.39345
O76      0.14085   0.25045  -0.35804
O77      0.37818  -0.00571   0.16767
O78      0.36939  -0.15524   0.24443
O79     -0.39916  -0.00330  -0.17091
O80     -0.35388  -0.14388  -0.25246
O81      0.40444   0.00161  -0.16647
O82      0.35069   0.13521  -0.25439
O83     -0.33625  -0.00129   0.18403
O84     -0.35915   0.15478   0.24248
O85      0.90075   0.66584   0.50487
O86      0.08638   0.33204   0.50372
O87      0.89606   0.32734   0.50227
O88      0.10083   0.66958   0.50146
O89      0.65963   0.50486   0.08698
O90      0.32783   0.49987   0.88199
O91      0.31012   0.50260   0.17219
O92      0.65680   0.49628   0.91717
O93      0.49352   0.91380   0.33710
O94      0.50221   0.11656   0.67426
O95      0.50666   0.90875   0.66789
O96      0.50220   0.11448   0.32925
O97     -0.24124  -0.37311   0.14849
O98      0.25794   0.34683   0.13570
O99      0.25325  -0.35170  -0.14402
O100     -0.25006   0.37226  -0.14981
O101      0.14306  -0.24748  -0.35715
O102      0.12104   0.25257   0.35807
O103     -0.13079   0.25487  -0.34732
O104     -0.12425  -0.25601   0.35755
O105     -0.34426   0.13127  -0.25806
O106      0.35843   0.14374   0.24467
O107     -0.37969  -0.15080   0.24801
O108      0.36441  -0.13852  -0.25298
#
#_symmetry_space_group_name_H-M  P M -3 N
#_symmetry_Int_Tables_number  223
#
#   Starting Wyckoff positions:
#
#    1    24k     0.0000   0.2886   0.0973
#    2    48l     0.1698   0.3685  -0.0959
#
#   Coordination Sequence :
#
# PCOD1501832 B2O3            R =  0.0036  223
#   2
#  24 48
#    3   4   6  10  11   9   8   8   8   0
#    3   5   7   9  10   9   8   8   8   0
#
#_framework_density   26.06
#
