data_PCOD1501743
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501743 R =  0.0059
Probable space group: P M -3
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   28
_cell_length_a         13.2420
_cell_length_b         13.2420
_cell_length_c         13.2420
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2321.99
_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     -0.00289   0.73899   0.12490
B2     -0.00760   0.26950   0.13135
B3      0.00327   0.74821   0.87477
B4     -0.00106   0.26712   0.87305
B5      0.11782  -0.00539   0.74540
B6      0.12394   0.00218   0.26613
B7      0.86994   0.00409   0.73562
B8      0.88143  -0.00298   0.25578
B9      0.73713   0.11977  -0.00558
B10      0.26599   0.13833   0.00050
B11      0.73236   0.86659   0.00673
B12      0.26482   0.86933   0.00222
B13      0.13149   0.13950   0.13571
B14     -0.14177  -0.14500   0.14056
B15     -0.13751   0.13978  -0.14186
B16      0.14823  -0.14526  -0.13648
B17     -0.13514  -0.12628  -0.12390
B18      0.13616   0.13815  -0.13350
B19      0.13306  -0.13171   0.13308
B20     -0.14381   0.14304   0.13847
B21     -0.00212   0.69417   0.31487
B22     -0.00208  -0.69755   0.31453
B23      0.00113   0.70150  -0.31702
B24     -0.00091  -0.69241  -0.31046
B25      0.30161   0.00542   0.70223
B26      0.30140   0.00080  -0.67349
B27     -0.31195   0.00524   0.68403
B28     -0.30086  -0.00076  -0.70037
B29      0.68982   0.30203  -0.00441
B30     -0.68045   0.31743   0.00074
B31      0.69987  -0.31961   0.00328
B32     -0.70069  -0.31977   0.00038
B33      0.31372  -0.18220   0.71874
B34     -0.32750   0.19450   0.69864
B35     -0.31405  -0.18680  -0.71147
B36      0.32357   0.19186  -0.69292
B37      0.69597   0.33288  -0.18528
B38      0.70398  -0.33526   0.18575
B39     -0.70242  -0.33353  -0.18169
B40     -0.71786   0.31740   0.18228
B41     -0.18968   0.68930   0.33233
B42      0.18734   0.69484  -0.32509
B43     -0.18834  -0.68950  -0.32398
B44      0.18268  -0.69916   0.33387
B45     -0.32862   0.18580  -0.68756
B46      0.31884  -0.18301  -0.69739
B47      0.32256   0.18940   0.69239
B48     -0.32175  -0.17867   0.70461
B49     -0.70529  -0.32057   0.18581
B50     -0.70534   0.32259  -0.18619
B51      0.69832   0.31372   0.18692
B52      0.71161  -0.31925  -0.18393
B53      0.18301  -0.69562  -0.32947
B54     -0.18766  -0.69970   0.32687
B55      0.18305   0.69841   0.32728
B56     -0.18370   0.70777  -0.33064
O1     -0.00054   0.68289   0.21190
O2     -0.09459   0.77597   0.09279
O3      0.08299   0.78699   0.09283
O4      0.07468   0.21678   0.09653
O5     -0.10218   0.23330   0.10871
O6      0.00367   0.33002   0.21486
O7     -0.00377   0.69503   0.78616
O8      0.09683   0.77692   0.90898
O9     -0.08089   0.79402   0.91407
O10     -0.09106   0.22280   0.89908
O11      0.08690   0.22147   0.90351
O12      0.00140   0.33036   0.79075
O13      0.19966   0.00755   0.68307
O14      0.10168  -0.10135   0.78204
O15      0.08504   0.07474   0.80259
O16      0.10354   0.09492   0.22490
O17      0.09456  -0.08348   0.21621
O18      0.19860  -0.00360   0.33775
O19      0.79066   0.00241   0.66874
O20      0.90165   0.09540   0.77317
O21      0.89432  -0.08219   0.78730
O22      0.90910  -0.09416   0.21494
O23      0.90779   0.08433   0.20652
O24      0.80071  -0.00126   0.32082
O25      0.67345   0.20077  -0.01788
O26      0.79242   0.08682  -0.08683
O27      0.77422   0.10295   0.08970
O28      0.21889   0.11022   0.08844
O29      0.22558   0.10875  -0.09031
O30      0.33610   0.21463   0.00201
O31      0.67426   0.78082   0.00959
O32      0.77707   0.89991   0.09422
O33      0.77218   0.89695  -0.08397
O34      0.21908   0.90794  -0.08255
O35      0.22567   0.89475   0.09484
O36      0.31919   0.78155  -0.00710
O37     -0.09171   0.67800   0.36488
O38      0.08773   0.68423   0.36575
O39      0.08548  -0.70649   0.36911
O40     -0.09211  -0.68501   0.36429
O41      0.09182   0.68129  -0.36300
O42     -0.08825   0.69836  -0.37005
O43     -0.09136  -0.67962  -0.35949
O44      0.08672  -0.68238  -0.36508
O45      0.35030  -0.08583   0.70917
O46      0.35566   0.09163   0.68285
O47      0.34909   0.09239  -0.67998
O48      0.35524  -0.08726  -0.68232
O49     -0.35996   0.09681   0.68713
O50     -0.36315  -0.08441   0.69298
O51     -0.35191  -0.09116  -0.69991
O52     -0.35470   0.08575  -0.68101
O53      0.68384   0.36434  -0.08720
O54      0.68129   0.34404   0.08966
O55     -0.70247   0.36348   0.09088
O56     -0.69090   0.36247  -0.09184
O57      0.70158  -0.37567   0.09031
O58      0.70199  -0.36329  -0.09068
O59     -0.69717  -0.37571  -0.08700
O60     -0.68767  -0.36363   0.09330
O61      0.34004  -0.24037   0.80052
O62      0.23610  -0.21492   0.65805
O63     -0.24475   0.22835   0.64597
O64     -0.35756   0.25047   0.78069
O65     -0.23865  -0.22118  -0.64908
O66     -0.33442  -0.23998  -0.79832
O67      0.25439   0.23552  -0.62907
O68      0.34072   0.23847  -0.78420
O69      0.78223   0.35855  -0.23687
O70      0.77558  -0.36839   0.25319
O71     -0.77963  -0.36236  -0.24505
O72     -0.80035   0.34254   0.24018
O73     -0.36140   0.24107  -0.76924
O74     -0.24344   0.21970  -0.63866
O75      0.23606  -0.21674  -0.64485
O76      0.34472  -0.23493  -0.78370
O77      0.23811   0.22138   0.64123
O78      0.34928   0.24213   0.77802
O79     -0.23984  -0.20760   0.64729
O80     -0.34122  -0.23362   0.79055
O81     -0.78729  -0.35152   0.24131
O82     -0.78719   0.35304  -0.24259
O83      0.78442   0.34330   0.23672
O84      0.79075  -0.34627  -0.24562
#
#_symmetry_space_group_name_H-M  P M -3
#_symmetry_Int_Tables_number  200
#
#   Starting Wyckoff positions:
#
#    1    12j     0.0000   0.7038   0.1330
#    2     8i     0.1425   0.1425   0.1425
#    3    12j     0.0000   0.7699   0.3102
#    4    24l     0.3185  -0.1732   0.6776
#
#   Coordination Sequence :
#
# PCOD1501743 B2O3            R =  0.0059  200
#   4
#  12  8 12 24
#    3   6  12  10  16   5   3   0   0   0
#    3   6  12  15   9   7   3   0   0   0
#    3   6   8   8  14   8   5   3   0   0
#    3   4   8  10  12   9   5   3   1   0
#
#_framework_density   24.12
#
