data_PCOD1502272
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502272 R =  0.0052
Probable space group: I 41 2 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   32
_cell_length_a         14.6851
_cell_length_b         14.6851
_cell_length_c          8.8408
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1906.55
_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     -0.01590   0.25726   0.32072
B2      0.51713   0.22774   0.82354
B3      0.73130   0.47805   0.57389
B4      0.76792   1.02176   0.07686
B5      0.50780   0.26327   0.43389
B6     -0.01108   0.23042   0.92881
B7      0.76378   0.48524   0.17742
B8      0.73959   1.01698   0.67924
B9      0.49531   0.76208   0.81529
B10      1.02905   0.72584   0.32823
B11      0.23783  -0.02031   0.07690
B12      0.26003   0.51318   0.56775
B13      1.03482   0.76628   0.93365
B14      0.51032   0.73468   0.43934
B15      0.26559  -0.02179   0.67866
B16      0.22929   0.51897   0.17490
B17     -0.01546   0.12257   0.15266
B18      0.50903   0.36270   0.65704
B19     -0.13572   0.48426   0.40378
B20      0.63730   0.01736  -0.09263
B21      0.50912   0.12339  -0.40180
B22     -0.02249   0.36068   0.09638
B23      0.62878   0.49100   0.34721
B24     -0.12838   0.01168  -0.15008
B25      0.48865   0.62646   0.65080
B26      0.02418  -0.13998   0.16331
B27      0.36912  -0.01575  -0.09680
B28      0.12596   0.51459   0.40152
B29      0.01393   0.62871   0.09737
B30      0.49172  -0.13129  -0.40223
B31      0.13646  -0.02103  -0.14741
B32      0.36456   0.51454   0.33999
B33     -0.11365  -0.04948   0.24071
B34      0.61212   0.53333   0.74789
B35      0.02936   0.38359   0.48461
B36      0.43982   0.12021  -0.01813
B37      0.61607  -0.03386  -0.49026
B38     -0.11094   0.52543   0.00104
B39      0.45791   0.38046   0.25994
B40      0.04957   0.11118  -0.22730
B41      0.37641   0.45924   0.74536
B42      0.11248   0.03512   0.23623
B43      0.55062  -0.12090  -0.01514
B44     -0.05457   0.62029   0.48597
B45      0.11221   0.44402   0.01449
B46      0.38448   0.02768  -0.49562
B47     -0.03386  -0.11479  -0.23246
B48      0.53588   0.61896   0.26797
B49      0.39686   0.41942   0.01314
B50      0.07869   0.10148   0.49794
B51     -0.40619   0.90902   0.24494
B52      0.91385  -0.40829  -0.24626
B53      0.90179   0.93209   0.51872
B54     -0.41174  -0.41178   0.01551
B55      0.08736   0.40591  -0.26133
B56      0.42256   0.10259   0.26097
B57     -0.28713  -0.29896   0.00301
B58      0.78274   0.81294   0.50842
B59      0.31300   0.23144   0.27717
B60      0.21695   0.29762  -0.24949
B61      0.21361   0.20788   0.51528
B62      0.27245   0.30420   0.02173
B63      0.79945  -0.28043  -0.23854
B64     -0.27055   0.80093   0.23017
O1     -0.01524   0.16566   0.29054
O2     -0.05697   0.31465   0.21915
O3      0.02564   0.29306   0.44633
O4      0.53125   0.31760   0.78828
O5      0.54455   0.15932   0.72856
O6      0.45981   0.20822   0.94199
O7      0.66982   0.44893   0.46756
O8      0.69996   0.51166   0.70900
O9      0.82295   0.47668   0.54278
O10      0.67644   1.02813   0.04726
O11      0.82905   1.05173  -0.02931
O12      0.79929   0.97409   0.19974
O13      0.54580   0.32830   0.52582
O14      0.45874   0.29192   0.31058
O15      0.51586   0.17251   0.46684
O16     -0.04645   0.16728   1.02651
O17     -0.02751   0.32100   0.95565
O18      0.03669   0.20178   0.80428
O19      0.67266   0.49234   0.20996
O20      0.82118   0.44611   0.28118
O21      0.79965   0.52063   0.04675
O22      0.68097   1.05357   0.78404
O23      0.70484   0.98667   0.54447
O24      0.83122   1.01521   0.70982
O25      0.48243   0.67135   0.78650
O26      0.45605   0.82574   0.72243
O27      0.54416   0.79018   0.93890
O28      1.05360   0.65831   0.22890
O29      0.96769   0.70685   0.44116
O30      1.04544   0.81566   0.29575
O31      0.32906  -0.01689   0.04387
O32      0.18103  -0.06018  -0.02744
O33      0.20104   0.03381   0.18744
O34      0.16887   0.52331   0.53912
O35      0.32266   0.54718   0.46778
O36      0.28937   0.48411   0.70701
O37      1.03242   0.67515   0.96639
O38      1.06757   0.82870   1.03565
O39      0.98810   0.79801   0.80985
O40      0.46273   0.67063   0.52066
O41      0.54730   0.70929   0.30273
O42      0.48872   0.82472   0.46051
O43      0.32585  -0.05619   0.78280
O44      0.17440  -0.02715   0.71096
O45      0.29596   0.02539   0.55461
O46      0.16737   0.55221   0.27684
O47      0.32080   0.52474   0.20403
O48      0.19907   0.46563   0.05791
O49      0.04341   0.05058   0.13438
O50      0.42694   0.40699   0.64776
O51     -0.07877   0.55691   0.37918
O52      0.57851  -0.05430  -0.11355
O53      0.45302   0.04868  -0.39604
O54      0.04860   0.41976   0.12105
O55      0.56109   0.55387   0.37134
O56     -0.06245  -0.05292  -0.12584
O57      0.55099   0.55706   0.63723
O58     -0.06123  -0.10304   0.14778
O59      0.42549   0.05654  -0.12958
O60      0.06455   0.44499   0.38310
O61     -0.04653   0.55778   0.09957
O62      0.55936  -0.06795  -0.38040
O63      0.08117   0.05266  -0.11850
O64      0.43029   0.44871   0.35516
O65     -0.08037  -0.02818   0.38137
O66      0.58353   0.52941   0.89527
O67      0.01882   0.40918   0.63315
O68      0.46313   0.08925   0.12309
O69      0.58364  -0.03168  -0.63605
O70     -0.08961   0.51862  -0.14997
O71      0.46739   0.39793   0.10817
O72      0.03394   0.07919  -0.37076
O73      0.40945   0.47391   0.88867
O74      0.09357   0.03708   0.38826
O75      0.53042  -0.09698   0.13142
O76     -0.03105   0.59131   0.62832
O77      0.08443   0.45746  -0.13216
O78      0.40100   0.03003  -0.64814
O79     -0.02999  -0.08959  -0.38169
O80      0.51966   0.59319   0.12110
O81      0.31050   0.38854   0.04280
O82      0.12450   0.18283   0.49211
O83     -0.31914   0.88021   0.21441
O84      0.87668  -0.32742  -0.19892
O85      0.81610   0.89751   0.54399
O86     -0.32827  -0.37676   0.05498
O87      0.16880   0.36956  -0.30870
O88      0.39494   0.18860   0.30072
O89     -0.27673  -0.28648  -0.14968
O90     -0.24206  -0.24289   0.10151
O91      0.77984   0.78768   0.35892
O92      0.78839   0.74422   0.61301
O93      0.25833   0.25046   0.39848
O94      0.28067   0.23943   0.13245
O95      0.21403   0.28636  -0.09541
O96      0.24213   0.22583  -0.33969
#
#_symmetry_space_group_name_H-M  I 41 2 2
#_symmetry_Int_Tables_number   98
#
#   Starting Wyckoff positions:
#
#    1    16g     0.0057   0.2636   0.2981
#    2    16g    -0.0392   0.1138   0.1594
#    3    16g    -0.1284  -0.0592   0.2328
#    4     8d     0.4131   0.4131   0.0000
#    5     8d    -0.2938  -0.2938   0.0000
#
#   Coordination Sequence :
#
# PCOD1502272 B2O3            R =  0.0052   98
#   5
#  16 16 16  8  8
#    3   5   8  12  17  20  21  15  14   0
#    3   5   8  12  17  20  20  15  15   0
#    3   6   9  13  17  18  19  17  16   0
#    3   6  12  14  18  20  16  18  16   0
#    3   6  12  20  26  16  16  16  16   0
#
#_framework_density   33.57
#
