data_PCOD1500751
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500751 R =  0.0050
Probable space group: I B A M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   28
_cell_length_a         18.5332
_cell_length_b         18.9555
_cell_length_c          9.3937
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3300.03
_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      0.10400   0.64939   0.13461
B2      0.89298   0.34243   0.13827
B3      0.39277   0.15572   0.86038
B4      0.60929   0.84694   0.85262
B5      0.89137   0.34457   0.85847
B6      0.10680   0.65474   0.85568
B7      0.60613   0.85168   0.13119
B8      0.39629   0.15276   0.14091
B9      0.60884   0.15150   0.63964
B10      0.38715   0.84607   0.65818
B11      0.89158   0.65225   0.35643
B12      0.11007   0.35009   0.35922
B13      0.39514   0.84624   0.37895
B14      0.60956   0.15109   0.36319
B15      0.10851   0.34753   0.63688
B16      0.89271   0.64932   0.63456
B17     -0.00188   0.56786   0.24961
B18     -0.00319  -0.57540   0.25906
B19     -0.00429  -0.57366  -0.26321
B20      0.00599   0.57017  -0.26779
B21      0.50000   1.07258  -0.25096
B22      0.49799  -0.07160  -0.24723
B23      0.49744  -0.07457   0.25245
B24      0.50119   1.06991   0.25660
B25      0.74321   0.12612   0.73696
B26     -0.74711  -0.12474   0.74112
B27     -0.24193   0.62137  -0.73608
B28      1.24305   0.38059  -0.73724
B29     -0.73416  -0.12084  -0.73466
B30      0.74338   0.12196  -0.73626
B31      1.23977   0.38266   0.73798
B32     -0.24061   0.62050   0.73747
B33      1.23815   0.62441   1.23307
B34     -0.23915   0.38373   1.22980
B35     -0.73895   0.12249  -0.23764
B36      0.74287  -0.12647  -0.24116
B37     -0.24097   0.37572  -0.24156
B38      1.24087   0.62783  -0.23705
B39      0.73852  -0.11766   1.23473
B40     -0.73675   0.12388   1.23640
B41      1.29917   0.56838  -0.00211
B42     -1.30002  -0.56379  -0.00847
B43     -0.79639   1.06608   0.00066
B44      1.79748  -0.06583  -0.00450
B45      1.80089   1.06828   0.50080
B46     -0.79651  -0.06519   0.49752
B47     -1.30152   0.56686   0.50308
B48      1.29799  -0.56179   0.50026
B49     -0.77868  -0.07504   0.00548
B50      0.77960   0.07586  -0.00302
B51      1.28327   0.42844  -0.00065
B52     -0.28363   0.57692  -0.00082
B53     -0.27729   0.42676   0.49757
B54      1.27551   0.57906   0.49806
B55      0.77854  -0.07343   0.49838
B56     -0.77725   0.07522   0.49845
O1      0.05241   0.60206   0.17837
O2      0.10157   0.67364  -0.00335
O3      0.16990   0.64804   0.20180
O4      0.89373   0.32216  -0.00233
O5      0.95116   0.37977   0.18831
O6      0.82718   0.35442   0.20169
O7      0.39600   0.17497   1.00140
O8      0.32653   0.15238   0.79477
O9      0.44657   0.11281   0.80881
O10      0.61060   0.82743   0.99361
O11      0.55417   0.89004   0.80773
O12      0.67375   0.84943   0.78006
O13      0.82517   0.34785   0.79263
O14      0.94435   0.38974   0.81176
O15      0.05853   0.60541   0.80655
O16      0.17421   0.65556   0.79405
O17      0.54712   0.89134   0.16899
O18      0.66915   0.86138   0.20601
O19      0.44982   0.10704   0.18284
O20      0.33131   0.14971   0.21130
O21      0.60991   0.17525   0.50115
O22      0.67357   0.14693   0.71016
O23      0.55515   0.10510   0.67741
O24      0.39043   0.82469   0.51847
O25      0.32044   0.84677   0.72229
O26      0.43750   0.89392   0.70522
O27      0.89006   0.67337   0.49645
O28      0.94556   0.60687   0.31563
O29      0.82633   0.64726   0.28692
O30      0.11145   0.32578   0.49723
O31      0.05704   0.39753   0.32367
O32      0.17476   0.35518   0.28791
O33      0.45345   0.88663   0.34014
O34      0.33271   0.85331   0.30112
O35      0.55544   0.10528   0.32534
O36      0.67473   0.14510   0.29400
O37      0.17258   0.35550   0.70920
O38      0.05175   0.38997   0.67597
O39      0.82886   0.64066   0.70694
O40      0.95040   0.60801   0.67319
O41     -0.00884   0.49601   0.23899
O42     -0.00080  -0.50157  -0.25268
O43      0.49844   1.00056  -0.23827
O44      0.49811  -0.00234   0.26171
O45      0.76396   0.11214   0.87446
O46      0.78489   0.10185   0.62645
O47     -0.78319  -0.09857   0.62478
O48     -0.76911  -0.10770   0.87640
O49     -0.26316   0.60427  -0.87165
O50     -0.28301   0.59955  -0.62235
O51      1.26230   0.40032  -0.87252
O52      1.28421   0.40251  -0.62396
O53     -0.77931  -0.09892  -0.62743
O54     -0.74971  -0.10404  -0.87337
O55      0.76123   0.10342  -0.87283
O56      0.78748   0.10267  -0.62524
O57      1.28199   0.40571   0.62718
O58      1.25893   0.39840   0.87542
O59     -0.28579   0.60119   0.62824
O60     -0.26102   0.60899   0.87602
O61      1.28104   0.59997   1.12454
O62      1.25597   0.61030   1.37199
O63     -0.25800   0.40013   1.36721
O64     -0.28211   0.40399   1.11779
O65     -0.78056   0.09640  -0.12864
O66     -0.75515   0.10489  -0.37563
O67      0.78176  -0.10322  -0.12598
O68      0.76398  -0.10683  -0.37541
O69     -0.25579   0.39298  -0.38034
O70     -0.28275   0.40322  -0.13423
O71      1.28220   0.60203  -0.12735
O72      1.25752   0.61015  -0.37482
O73      0.75883  -0.10476   1.37262
O74      0.78224  -0.09604   1.12505
O75     -0.75687   0.10561   1.37211
O76     -0.77751   0.10156   1.12272
O77      1.30858   0.49654  -0.00417
O78     -1.30752  -0.49161  -0.00755
O79     -0.80174   0.99382   0.00769
O80      1.80057   0.00652  -0.01219
O81      1.80060   0.99574   0.49938
O82     -0.80232   0.00706   0.49733
O83     -1.30374   0.49432   0.50557
O84      1.29980  -0.48934   0.49678
#
#_symmetry_space_group_name_H-M  I B A M
#_symmetry_Int_Tables_number   72
#
#   Coordination Sequence :
#
# PCOD1500751 B2O3            R =  0.0050   72
#   5
#  16  8 16  8  8
#    3   6  10  17  15  13  15  15  14   0
#    3   6  12  14  14  14  14  12  14   0
#    3   6   9  14  15  17  15  17  13   0
#    3   6   8  12  16  15  19  16  16   0
#    3   6  10  10  14  19  19  12  18   0
#
#_framework_density   16.97
#
