data_PCOD2000028
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD2000028 R =  0.0056
Probable space group: P M -3                              
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   30
_cell_length_a         18.7058
_cell_length_b         18.7058
_cell_length_c         18.7058
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          6545.24
_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      0.50452   0.56017   0.76392
B2      0.50020   0.43603   0.75724
B3      0.49355   0.56856   0.26166
B4      0.49463   0.44199   0.23695
B5      0.76891   0.51477   0.55934
B6      0.75845   0.50297   0.43598
B7      0.24685   0.50130   0.56182
B8      0.23905   0.50101   0.43705
B9      0.55806   0.75969   0.49790
B10      0.43377   0.77901   0.50078
B11      0.57064   0.21500   0.49499
B12      0.43914   0.21718   0.49885
B13      0.61054   0.63401   0.79006
B14     -0.61273  -0.63248   0.79076
B15     -0.60935   0.63551  -0.78945
B16      0.60839  -0.63139  -0.78203
B17      0.79611   0.61598   0.63284
B18      0.77801  -0.61342  -0.62999
B19     -0.78283  -0.60807   0.62969
B20     -0.78806   0.61533  -0.62722
B21      0.63438   0.77783   0.61426
B22     -0.63563   0.78901  -0.60700
B23      0.64348  -0.77789  -0.61233
B24     -0.63688  -0.78455   0.61233
B25     -0.61259  -0.62605  -0.79195
B26      0.60216   0.64048  -0.77278
B27      0.61413  -0.63509   0.78502
B28     -0.60601   0.62931   0.78937
B29     -0.77927  -0.61155  -0.63046
B30     -0.77992   0.61338   0.63604
B31      0.78780   0.60892  -0.63692
B32      0.77864  -0.60257   0.62522
B33     -0.63696  -0.77688  -0.60828
B34      0.64224  -0.78611   0.60683
B35     -0.63237   0.79105   0.61427
B36      0.62769   0.78359  -0.60980
B37     -0.71048   0.56856  -0.73009
B38      0.71278  -0.56521  -0.73500
B39      0.71119   0.57012   0.72874
B40     -0.71698  -0.56968   0.74139
B41     -0.74284  -0.72042   0.56776
B42     -0.74707   0.72113  -0.56361
B43      0.74684   0.72446   0.56969
B44      0.75494  -0.73126  -0.57035
B45      0.56815  -0.73986  -0.71706
B46     -0.56686  -0.73407   0.71606
B47      0.56482   0.73777   0.72035
B48     -0.57010   0.73771  -0.71576
B49      0.71585  -0.56466   0.73953
B50     -0.71225   0.56376   0.73890
B51     -0.72049  -0.56718  -0.74260
B52      0.70306   0.56648  -0.73280
B53      0.73808   0.71285  -0.56820
B54      0.75136  -0.72087   0.56707
B55     -0.74564  -0.72597  -0.56474
B56     -0.73872   0.72086   0.57074
B57     -0.56806   0.73482   0.71712
B58      0.56377   0.75109  -0.72253
B59     -0.56651  -0.72581  -0.71027
B60      0.56836  -0.73448   0.70895
O1      0.50337   0.50024   0.72111
O2      0.56793   0.57486   0.79823
O3      0.44298   0.57598   0.80097
O4      0.56145   0.41523   0.79223
O5      0.43673   0.42152   0.79142
O6      0.49412   0.49849   0.28388
O7      0.55442   0.60791   0.27267
O8      0.44689   0.58848   0.20868
O9      0.55832   0.42097   0.20721
O10      0.43380   0.42973   0.19741
O11      0.72533   0.51789   0.50014
O12      0.80975   0.57416   0.57401
O13      0.79737   0.44953   0.57711
O14      0.80372   0.55494   0.41011
O15      0.77945   0.43314   0.42653
O16      0.28082   0.49214   0.49709
O17      0.22525   0.56972   0.57747
O18      0.20238   0.44697   0.58353
O19      0.20750   0.56662   0.42746
O20      0.20065   0.44226   0.41515
O21      0.48995   0.73313   0.48862
O22      0.57878   0.77390   0.56681
O23      0.58345   0.80426   0.44509
O24      0.42361   0.80442   0.56890
O25      0.40868   0.81809   0.44385
O26      0.50409   0.18734   0.48179
O27      0.61081   0.18368   0.54782
O28      0.60356   0.25273   0.44123
O29      0.40323   0.18977   0.55658
O30      0.40329   0.25275   0.44556
O31      0.67955   0.62381   0.76744
O32      0.57871   0.69960   0.78133
O33     -0.68421  -0.61608   0.78786
O34     -0.59131  -0.70124   0.77688
O35     -0.67766   0.61023  -0.78071
O36     -0.59616   0.70664  -0.77698
O37      0.67922  -0.61262  -0.77983
O38      0.58910  -0.70192  -0.77632
O39      0.77500   0.58338   0.69510
O40      0.78257   0.68723   0.62187
O41      0.77224  -0.58771  -0.69839
O42      0.78798  -0.68486  -0.61679
O43     -0.77322  -0.59353   0.70090
O44     -0.78817  -0.67718   0.60588
O45     -0.76949   0.59358  -0.69458
O46     -0.79165   0.68675  -0.61078
O47      0.70370   0.78019   0.59041
O48      0.62012   0.77151   0.68596
O49     -0.70537   0.77587  -0.58862
O50     -0.61291   0.78222  -0.67630
O51      0.71550  -0.78570  -0.60024
O52      0.61717  -0.78055  -0.68068
O53     -0.70902  -0.77556   0.60230
O54     -0.60913  -0.78203   0.68018
O55     -0.68439  -0.61185  -0.78833
O56     -0.58628  -0.69136  -0.77187
O57      0.66739   0.60788  -0.78180
O58      0.59745   0.71379  -0.77612
O59      0.68448  -0.61435   0.78364
O60      0.59684  -0.70468   0.76965
O61     -0.67666   0.61154   0.78159
O62     -0.58341   0.69825   0.77874
O63     -0.77434  -0.59633  -0.70205
O64     -0.78446  -0.68118  -0.60811
O65     -0.77273   0.58531   0.70342
O66     -0.77281   0.68560   0.62535
O67      0.76584   0.59171  -0.70470
O68      0.78434   0.67832  -0.61346
O69      0.77122  -0.58474   0.69594
O70      0.79032  -0.67249   0.60609
O71     -0.70943  -0.78153  -0.59626
O72     -0.61349  -0.77174  -0.67766
O73      0.71421  -0.77238   0.60395
O74      0.60640  -0.78417   0.67077
O75     -0.69927   0.78071   0.58608
O76     -0.61983   0.77544   0.68482
O77      0.69749   0.76784  -0.59451
O78      0.60541   0.79317  -0.67904
O79     -0.69196   0.49785  -0.72424
O80      0.68060  -0.50159  -0.71768
O81      0.68527   0.50163   0.73264
O82     -0.68665  -0.50414   0.72862
O83     -0.72209  -0.70103   0.50013
O84     -0.73668   0.69266  -0.49692
O85      0.73745   0.69550   0.50299
O86      0.73643  -0.70746  -0.50341
O87      0.50305  -0.72444  -0.68717
O88     -0.50040  -0.71782   0.68978
O89      0.49922   0.73215   0.68820
O90     -0.50030   0.72649  -0.69641
#
#_symmetry_space_group_name_H-M  P M -3                              
#_symmetry_Int_Tables_number  200
#
#   Starting Wyckoff positions:
#
#    1    12k     0.5000   0.5605   0.7674
#    2    24l     0.5983   0.6299   0.8035
#    3    24l    -0.7028   0.5751  -0.7201
#
#   Coordination Sequence :
#
# PCOD2000028 B2O3            R =  0.0056  200
#   1
#  60
#    3   6   8  10  10  10   8   3   1   0
#
#_framework_density    9.17
#
