data_PCOD1500377
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500377 R =  0.0040
Probable space group: R -3 C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   36
_cell_length_a         22.4580
_cell_length_b         22.4580
_cell_length_c         12.1384
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          5301.94
_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      0.58835  -0.00055   0.24698
B2     -0.00270   0.58612   0.24944
B3      0.41281   0.40859   0.24718
B4      0.41231   0.00107   0.74908
B5      0.00002   0.40673   0.75041
B6      0.58483   0.59399   0.75403
B7      0.25254   0.33067   0.58355
B8      0.65689   0.91812   0.57964
B9      0.08298   0.73954   0.58149
B10      0.07696   0.32751   0.08100
B11      0.66673   0.74424   0.08171
B12      0.25291   0.91759   0.08236
B13      0.92506   0.66346   0.91772
B14      0.33072   0.25635   0.91582
B15      0.75217   0.07254   0.91245
B16      0.74704   0.66373   0.41933
B17      0.32245   0.07520   0.41713
B18      0.92455   0.24659   0.41262
B19      0.71055   0.00002   0.24852
B20     -0.00406   0.70745   0.25592
B21     -0.71165  -0.71094   0.24813
B22     -0.70982   0.00098  -0.25230
B23      0.00362  -0.71327  -0.25521
B24      0.71031   0.71216  -0.24821
B25      0.37658   0.33489  -0.41964
B26     -0.33707   1.04297  -0.41306
B27     -1.04350  -0.37638  -0.42441
B28     -1.04137   0.33447   0.08390
B29     -0.33205  -0.37724   0.08365
B30      0.36997   1.04366   0.07445
B31      1.04969  -0.33058  -0.08403
B32      0.33594   0.38076  -0.08558
B33     -0.37482  -1.04241  -0.07813
B34     -0.37138  -0.32942   0.42214
B35      0.32917  -1.04281   0.41887
B36      1.04025   0.37389   0.41238
B37      0.23151   0.36443  -0.21538
B38     -0.36074  -0.13010  -0.21300
B39      0.13585  -0.22816  -0.21465
B40      0.36315   0.23302   0.71440
B41     -0.12936  -0.36111   0.71363
B42     -0.22984   0.13137   0.71250
B43     -0.23268  -0.36990   0.21757
B44      0.36106   0.13106   0.21373
B45     -0.13187   0.22990   0.21220
B46     -0.36346  -0.23042   0.28568
B47      0.12981   0.35959   0.28425
B48      0.23050  -0.13487   0.28740
B49     -0.10528   0.68908   0.12139
B50     -0.69542   0.20159   0.11795
B51     -0.19926   0.10231   0.11752
B52      0.03482   0.56624   0.04768
B53     -0.46688  -0.02840   0.04531
B54     -0.56214   0.46700   0.04551
B55     -0.56125  -0.02102   0.54317
B56      0.02960   0.46347   0.54811
B57     -0.46303   0.56521   0.54657
B58     -0.69850   0.10452  -0.37781
B59     -0.19979   0.69708  -0.37745
B60     -0.10220   0.19766  -0.38267
B61      0.56623   0.03627  -0.55117
B62     -0.02851  -0.46692  -0.54631
B63      0.46762  -0.56236  -0.54946
B64      0.69382  -0.10320   0.38048
B65      0.19767  -0.69984   0.37996
B66      0.10188  -0.20247   0.38104
B67      0.10351  -0.70197  -0.12046
B68      0.70059  -0.19664  -0.11891
B69      0.19952  -0.10214  -0.12089
B70     -0.02410  -0.56171  -0.04607
B71      0.46411   0.03098  -0.04798
B72      0.56587  -0.46688  -0.04838
O1      0.64831  -0.00264   0.24190
O2      0.54633  -0.01916   0.15632
O3      0.57265   0.02314   0.34027
O4     -0.00285   0.64704   0.25320
O5      0.02031   0.56897   0.15673
O6     -0.01581   0.54764   0.34351
O7      0.43049   0.44908   0.15481
O8      0.35017   0.34939   0.25214
O9      0.45274   0.43246   0.34008
O10      0.43558  -0.01488   0.65529
O11      0.45380   0.02656   0.84003
O12      0.35205   0.00268   0.74529
O13      0.02236   0.44750   0.65833
O14      0.00158   0.34652   0.75314
O15     -0.01640   0.42980   0.84382
O16      0.54793   0.56913   0.65828
O17      0.64629   0.65456   0.75124
O18      0.57035   0.55060   0.84223
O19      0.21273   0.31032   0.49038
O20      0.31632   0.33653   0.58123
O21      0.23425   0.35525   0.67320
O22      0.68267   0.90042   0.49086
O23      0.66170   0.98140   0.58126
O24      0.64196   0.88072   0.67527
O25      0.09653   0.78104   0.49093
O26      0.12341   0.76286   0.67391
O27      0.02168   0.67881   0.58697
O28      0.11781   0.35071   0.17288
O29      0.01816   0.33171   0.07648
O30      0.09628   0.30469  -0.00951
O31      0.68654   0.78554  -0.00987
O32      0.66982   0.68477   0.08111
O33      0.64750   0.76391   0.17586
O34      0.31087   0.98129   0.08416
O35      0.23453   0.87849   0.17638
O36      0.21270   0.89770  -0.01042
O37      0.88552   0.64294   0.82411
O38      0.98981   0.67174   0.91538
O39      0.90151   0.67860   1.01175
O40      0.35821   0.24253   0.82506
O41      0.33357   0.31868   0.92323
O42      0.31252   0.21461   1.00672
O43      0.76796   0.11407   0.82151
O44      0.79264   0.09527   1.00524
O45      0.68609   0.01879   0.92350
O46      0.68776   0.66709   0.41665
O47      0.76462   0.63906   0.32904
O48      0.78763   0.68499   0.51173
O49      0.34686   0.11368   0.32294
O50      0.31933   0.01271   0.42312
O51      0.31195   0.10282   0.51102
O52      0.98170   0.31078   0.41980
O53      0.88257   0.23110   0.32230
O54      0.90350   0.20586   0.50487
O55      0.71735  -0.04512   0.31652
O56      0.76431   0.04622   0.18467
O57     -0.04839   0.71578   0.18847
O58      0.04553   0.76230   0.31400
O59     -0.76523  -0.71846   0.31246
O60     -0.71831  -0.76385   0.18288
O61     -0.71901   0.04633  -0.31578
O62     -0.76094  -0.04489  -0.18399
O63      0.04787  -0.72261  -0.18889
O64     -0.04513  -0.76616  -0.31757
O65      0.76095   0.71588  -0.31585
O66      0.72151   0.76715  -0.18401
O67      0.43049   0.38162  -0.48276
O68      0.38229   0.28736  -0.35642
O69     -0.37943   1.05417  -0.48085
O70     -0.28713   1.09588  -0.35236
O71     -1.05267  -0.43202  -0.48506
O72     -1.09534  -0.38044  -0.35913
O73     -1.09400   0.28757   0.14892
O74     -1.04779   0.38267   0.02357
O75     -0.28944  -0.38634   0.15393
O76     -0.37809  -0.43027   0.01849
O77      0.38157   1.09488   0.14790
O78      0.42451   1.04742   0.01740
O79      1.10419  -0.28460  -0.14691
O80      1.05573  -0.37644  -0.01704
O81      0.28977   0.38615  -0.15299
O82      0.38139   0.43529  -0.02218
O83     -0.38098  -1.09437  -0.14529
O84     -0.42985  -1.04837  -0.01962
O85     -0.37898  -0.28462   0.35485
O86     -0.42608  -0.37721   0.48272
O87      0.28710  -1.09793   0.35342
O88      0.38029  -1.04281   0.48097
O89      1.09346   0.38147   0.34702
O90      1.04712   0.42697   0.47737
O91      0.16840   0.33242  -0.16474
O92     -0.32563  -0.15976  -0.16843
O93      0.15754  -0.16400  -0.17145
O94      0.32892   0.16715   0.67372
O95     -0.16312  -0.32859   0.67467
O96     -0.16648   0.16876   0.66353
O97     -0.16962  -0.34361   0.16787
O98      0.33809   0.17134   0.16622
O99     -0.17015   0.16718   0.16194
O100     -0.34008  -0.16617   0.32959
O101      0.15877   0.32534   0.33439
O102      0.16644  -0.16843   0.33511
O103      0.01013   0.50335  -0.00214
O104     -0.50292  -0.00060  -0.00222
O105     -0.49782   0.49608  -0.00101
O106     -0.49840   0.01203   0.49174
O107      0.00057   0.49985   0.50645
O108     -0.49516   0.50175   0.49712
#
#_symmetry_space_group_name_H-M  R -3 C
#_symmetry_Int_Tables_number  167
#
#   Coordination Sequence :
#
# PCOD1500377 B2O3            R =  0.0040  167
#   3
#  18 18 36
#    3   6  10  18  24  36  48  62  88 108
#    3   6  10  18  28  32  48  70  84 112
#    3   6  11  18  24  37  50  62  87 113
#
#_framework_density   13.58
#
