data_PCOD1500472
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500472 R =  0.0048
Probable space group: P M -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   24
_cell_length_a         15.6698
_cell_length_b         15.6698
_cell_length_c         15.6698
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3847.63
_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      0.00114   0.29121   0.29193
B2     -0.00243   0.70734   0.29048
B3     -0.00417   0.28984   0.70779
B4      0.00454   0.70772   0.70799
B5      0.29196   0.00015   0.28747
B6      0.29072   0.00356   0.70814
B7      0.70792  -0.00123   0.29214
B8      0.70612  -0.00273   0.70687
B9      0.29324   0.29244  -0.00535
B10      0.71060   0.29158   0.00379
B11      0.29223   0.70915  -0.00584
B12      0.70752   0.70809   0.00171
B13     -0.00573   0.41504   0.41537
B14     -0.00560  -0.41480   0.41589
B15     -0.00840   0.41400  -0.41524
B16     -0.00628  -0.41613  -0.41473
B17      0.41485   0.00264   0.41156
B18      0.41077  -0.00123  -0.41856
B19     -0.41601  -0.00467   0.41554
B20     -0.41996   0.00061  -0.41444
B21      0.41679   0.41516   0.00321
B22     -0.41349   0.41403   0.00101
B23      0.41520  -0.41544  -0.00127
B24     -0.41495  -0.41679   0.00490
B25     -0.00030   0.11941   0.31670
B26      0.00095  -0.12048   0.31686
B27     -0.00285   0.11790  -0.31581
B28     -0.00206  -0.12109  -0.31719
B29      0.30148  -0.00204   0.11682
B30      0.32000   0.00513  -0.12154
B31     -0.31250   0.00058   0.12016
B32     -0.31358  -0.00128  -0.12007
B33      0.12119   0.31617  -0.00314
B34     -0.11801   0.31024   0.00279
B35      0.12054  -0.30781  -0.00042
B36     -0.12016  -0.30888  -0.00038
B37      0.11745  -0.00068  -0.30624
B38     -0.12282  -0.00271  -0.32259
B39      0.12019  -0.00021   0.31287
B40     -0.11985  -0.00112   0.31928
B41     -0.00113   0.30809  -0.11998
B42      0.00435   0.31183   0.11984
B43     -0.00019  -0.30761  -0.11968
B44      0.00067  -0.31550   0.11883
B45      0.32017   0.12106   0.00249
B46      0.30688  -0.11865  -0.00663
B47     -0.30626   0.11920  -0.00060
B48     -0.31323  -0.12012   0.00044
O1     -0.00233   0.35390   0.35293
O2     -0.00076   0.20690   0.31523
O3      0.00653   0.31281   0.20728
O4     -0.00272   0.64647   0.35344
O5      0.00108   0.79218   0.31178
O6      0.00006   0.68373   0.20626
O7     -0.00345   0.35234   0.64659
O8     -0.00444   0.20542   0.68459
O9     -0.00350   0.31116   0.79269
O10     -0.00376   0.64476   0.64788
O11     -0.00051   0.79145   0.68311
O12      0.00068   0.68735   0.79298
O13      0.35382  -0.00390   0.34918
O14      0.31442  -0.00675   0.20319
O15      0.20757   0.00025   0.31055
O16      0.34776   0.00563   0.64181
O17      0.31870   0.00842   0.79094
O18      0.20485  -0.00128   0.69172
O19      0.64712  -0.00150   0.35507
O20      0.68465   0.00065   0.20762
O21      0.79288  -0.00190   0.31316
O22      0.64121  -0.00158   0.64810
O23      0.68751  -0.00158   0.79241
O24      0.78975  -0.00210   0.68086
O25      0.35540   0.35394  -0.00899
O26      0.20869   0.31517  -0.00490
O27      0.31563   0.20838   0.00437
O28      0.64786   0.35200  -0.00433
O29      0.79470   0.31582   0.00496
O30      0.69026   0.20660  -0.00121
O31      0.35423   0.64734  -0.00378
O32      0.20782   0.68615  -0.00114
O33      0.31379   0.79405  -0.00772
O34      0.64634   0.64556   0.00181
O35      0.79250   0.68686   0.00026
O36      0.68409   0.79244   0.00112
O37     -0.00553   0.50017   0.39446
O38     -0.00607   0.39193   0.49991
O39     -0.00550  -0.39283   0.50078
O40     -0.00499   0.49882  -0.39359
O41      0.49984  -0.00173   0.39095
O42      0.39133   0.00165   0.49605
O43      0.49493  -0.00105  -0.39385
O44     -0.39675  -0.00195   0.50104
O45      0.50146   0.39285   0.00092
O46      0.39355   0.49968   0.00122
O47     -0.39151   0.49881   0.00247
O48      0.50030  -0.39473   0.00149
O49      0.07524   0.07503   0.31413
O50     -0.07564   0.07459   0.31668
O51      0.07643  -0.07615   0.31371
O52     -0.07475  -0.07630   0.31774
O53      0.07333   0.07492  -0.31021
O54     -0.07760   0.07232  -0.31935
O55      0.07261  -0.07581  -0.31059
O56     -0.07852  -0.07828  -0.31915
O57      0.30860   0.07533   0.07627
O58      0.30080  -0.07578   0.06950
O59      0.31993   0.07893  -0.07426
O60      0.31432  -0.07223  -0.08060
O61     -0.30847   0.07598   0.07561
O62     -0.31396  -0.07486   0.07547
O63     -0.31034   0.07420  -0.07569
O64     -0.31299  -0.07687  -0.07571
O65      0.07557   0.31095  -0.07768
O66      0.07867   0.31391   0.07342
O67     -0.07558   0.30903  -0.07381
O68     -0.07231   0.31055   0.07747
O69      0.07544  -0.30760  -0.07551
O70      0.07654  -0.31182   0.07512
O71     -0.07616  -0.30849  -0.07613
O72     -0.07500  -0.31086   0.07467
#
#_symmetry_space_group_name_H-M  P M -3 M
#_symmetry_Int_Tables_number  221
#
#   Coordination Sequence :
#
# PCOD1500472 B2O3            R =  0.0048  221
#   3
#  12 12 24
#    3   6   9  15  26  36  44  63  85  96
#    3   5   9  16  26  38  48  56  71  97
#    3   5   9  16  22  32  49  63  81 105
#
#_framework_density   12.48
#
