data_PCOD1500106
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500106 R =  0.0047
Probable space group: R -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   27
_cell_length_a         16.2752
_cell_length_b         16.2752
_cell_length_c         17.2351
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3953.67
_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      0.58541  -0.00309  -0.00158
B2      0.00250   0.58964   0.00174
B3      0.41197   0.41528  -0.00012
B4      0.41789  -0.00134  -0.00164
B5     -0.00333   0.41855  -0.00060
B6      0.58248   0.58170  -0.00045
B7      0.24959   0.33095   0.33529
B8      0.66453   0.91697   0.33419
B9      0.08357   0.74712   0.32988
B10      0.08433   0.33667   0.33198
B11      0.66098   0.74668   0.33287
B12      0.25124   0.91533   0.32807
B13      0.92001   0.66882   0.66214
B14      0.33368   0.25297   0.66942
B15      0.74656   0.08198   0.66373
B16      0.74918   0.66243   0.67003
B17      0.33185   0.08423   0.66494
B18      0.91611   0.24974   0.66708
B19      0.36570   0.10080   0.09044
B20     -0.11062   0.26996   0.09645
B21     -0.26807  -0.37433   0.09532
B22      0.10908   0.38882  -0.10126
B23      0.27497  -0.11154  -0.10184
B24     -0.38346  -0.27346  -0.09926
B25     -0.37825  -0.10908  -0.10393
B26      0.10693  -0.26796  -0.10061
B27      0.27195   0.39061  -0.10088
B28     -0.10923  -0.38065   0.10356
B29     -0.26674   0.10333   0.09716
B30      0.36705   0.26349   0.09410
B31      0.05571   0.44710   0.43577
B32     -0.44740   0.60403   0.43485
B33     -0.59833  -0.02562   0.42510
B34     -0.23162   0.70567   0.23562
B35     -0.06556   0.22963   0.23560
B36     -0.72189   0.05722   0.22814
B37     -0.71291   0.22343   0.23499
B38     -0.22529   0.06628   0.23919
B39     -0.06606   0.71232   0.23865
B40     -0.44224  -0.03909   0.42904
B41     -0.60666   0.43923   0.43603
B42      0.04556   0.60369   0.43140
B43      0.71693  -0.22501  -0.23118
B44      0.22636  -0.05973  -0.23308
B45      0.06453  -0.70607  -0.23573
B46      0.44814   0.06727  -0.44022
B47      0.60852  -0.44335  -0.43462
B48     -0.03829  -0.59995  -0.42892
B49     -0.05727  -0.44846  -0.43831
B50      0.44728  -0.60696  -0.43199
B51      0.60297   0.05145  -0.43517
B52      0.22341  -0.71222  -0.23126
B53      0.06401  -0.22261  -0.23740
B54      0.71030  -0.06696  -0.24161
O1      0.50311   0.00067   0.00132
O2      0.59551  -0.05928  -0.05561
O3      0.65882   0.05158   0.04776
O4      0.00021   0.50433   0.00480
O5      0.05981   0.65701  -0.05104
O6     -0.05435   0.60629   0.05016
O7      0.49773   0.49804   0.00159
O8      0.34050   0.40888  -0.04643
O9      0.39698   0.34020   0.04576
O10      0.40249   0.05848   0.04432
O11      0.34709  -0.06477  -0.04944
O12     -0.06319   0.34436   0.04620
O13      0.05793   0.40896  -0.04938
O14      0.65649   0.59318   0.04537
O15      0.59317   0.65512  -0.04654
O16      0.16419   0.32855   0.33339
O17      0.26546   0.27306   0.28739
O18      0.31848   0.38978   0.38659
O19      0.66152   0.83120   0.33370
O20      0.72808   0.99000   0.28801
O21      0.60251   0.92976   0.37967
O22      0.16993   0.82868   0.32447
O23      0.00669   0.73915   0.29062
O24      0.07230   0.67792   0.38113
O25      0.07493   0.39577   0.38325
O26      0.01064   0.27976   0.28366
O27      0.60116   0.67426   0.38127
O28      0.72021   0.73426   0.28362
O29      0.32012   0.93203   0.38175
O30      0.26097   0.98744   0.28100
O31      0.83756   0.67230   0.66172
O32      0.92820   0.60504   0.61553
O33      0.99411   0.72917   0.70880
O34      0.33713   0.17060   0.67274
O35      0.39695   0.32643   0.62364
O36      0.27371   0.26539   0.71759
O37      0.83122   0.16592   0.66619
O38      0.67388   0.07369   0.61782
O39      0.73482   0.00573   0.70664
O40      0.73821   0.72310   0.71837
O41      0.67919   0.60842   0.61776
O42      0.27628   0.01182   0.71477
O43      0.39445   0.07571   0.61705
O44      0.98752   0.26091   0.71603
O45      0.93007   0.32255   0.61864
O46      0.37973   0.18928   0.07287
O47      0.32079   0.05946   0.15885
O48     -0.19534   0.19185   0.07604
O49     -0.07061   0.26818   0.16614
O50     -0.19469  -0.39088   0.08064
O51     -0.26865  -0.33262   0.16439
O52      0.19677   0.40237  -0.08126
O53      0.06821   0.34178  -0.16906
O54      0.19669  -0.19662  -0.08265
O55      0.27044  -0.06552  -0.16710
O56     -0.39371  -0.19673  -0.08153
O57     -0.33380  -0.26802  -0.16534
O58     -0.33458  -0.06991  -0.17324
O59      0.06583  -0.26586  -0.16954
O60      0.26769   0.34136  -0.16680
O61     -0.06902  -0.33555   0.17218
O62     -0.26367   0.06704   0.16836
O63      0.32855   0.26316   0.16510
O64      0.06527   0.53287   0.41466
O65      0.01086   0.40610   0.50448
O66     -0.53399   0.52757   0.41581
O67     -0.40186   0.59967   0.50047
O68     -0.52582  -0.04317   0.40884
O69     -0.59388   0.02385   0.49091
O70     -0.14393   0.72037   0.25685
O71     -0.13886   0.14281   0.25851
O72     -0.72869   0.13419   0.25168
O73     -0.40015   0.00420   0.49785
O74     -0.59798   0.39672   0.50183
O75     -0.01209   0.59268   0.49329
O76      0.72746  -0.14005  -0.25592
O77      0.13958  -0.13445  -0.25390
O78      0.13750  -0.72247  -0.25295
O79      0.53268   0.07264  -0.42077
O80      0.53519  -0.53150  -0.41458
O81     -0.06372  -0.53244  -0.41565
#
#_symmetry_space_group_name_H-M  R -3 M
#_symmetry_Int_Tables_number  166
#
#   Coordination Sequence :
#
# PCOD1500106 B2O3            R =  0.0047  166
#   2
#  18 36
#    3   6  10  16  26  40  54  66  85 108
#    3   5   9  17  26  35  50  68  84 103
#
#_framework_density   13.66
#
