data_PCOD1500293
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500293 R =  0.0049
Probable space group: I -4 2 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   22
_cell_length_a         19.2006
_cell_length_b         19.2006
_cell_length_c          8.9238
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3289.88
_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      0.68947  -0.00250   0.00528
B2      0.31107   0.00417   0.00289
B3     -0.00249   0.30959  -0.00483
B4     -0.00747   0.68671   0.00184
B5      0.18917   0.50126   0.50346
B6      0.80887   0.49702   0.50714
B7      0.49655   0.81176   0.49761
B8      0.49491   0.18697   0.50574
B9      0.59584  -0.00370  -0.22002
B10     -0.59668   0.00446  -0.22510
B11     -0.00520  -0.60040   0.22631
B12      0.00264   0.59055   0.22212
B13     -0.59350  -0.00404   0.21977
B14      0.59878  -0.00536   0.23473
B15      0.00758  -0.59578  -0.22518
B16     -0.00560   0.59686  -0.22636
B17      1.09451   0.49071   0.28146
B18     -0.09727   0.50027   0.28204
B19      0.49442  -0.09545   0.72682
B20      0.50504   1.09745   0.73310
B21     -0.09500   0.49206   0.72369
B22      1.09744   0.50861   0.72970
B23      0.50102  -0.10244   0.25739
B24      0.50278   1.09117   0.28561
B25      0.16922   0.00128   0.00660
B26     -0.16820  -0.00566   0.01186
B27     -0.00339  -0.17114  -0.00689
B28     -0.00072   0.16711  -0.00397
B29      0.66645   0.50004   0.49266
B30      0.33179   0.50187   0.49644
B31      0.49700   0.32870   0.47982
B32      0.50012   0.66988   0.48834
B33      0.08244   0.07965  -0.16026
B34     -0.07768  -0.07750  -0.16363
B35      0.07523  -0.07973   0.14990
B36     -0.07871   0.07670   0.15897
B37      0.57691   0.57833   0.33231
B38      0.41763   0.42017   0.33017
B39      0.57188   0.42171   0.64173
B40      0.42203   0.58047   0.65364
B41      0.00204  -0.00065   0.34584
B42      0.00739  -0.00300  -0.34739
B43      0.50092   0.50231   0.83992
B44      0.49280   0.50321   0.14585
O1      0.65225  -0.00655  -0.12568
O2      0.65516  -0.00192   0.14010
O3      0.76061  -0.00573   0.00157
O4      0.24029  -0.00475   0.00141
O5      0.34737   0.00691  -0.12949
O6      0.34671   0.00140   0.13622
O7     -0.00539   0.23830  -0.00895
O8     -0.00754   0.34414   0.12929
O9      0.01069   0.34706  -0.13282
O10      0.00413   0.64707   0.12760
O11     -0.01191   0.65402  -0.13478
O12     -0.00930   0.75810   0.00930
O13      0.26051   0.49811   0.50140
O14      0.15145   0.49051   0.37491
O15      0.15435   0.51005   0.63628
O16      0.73762   0.50141   0.50600
O17      0.84593   0.50107   0.37561
O18      0.84530   0.49076   0.63902
O19      0.50458   0.74080   0.50345
O20      0.49615   0.84993   0.62751
O21      0.49619   0.84480   0.36112
O22      0.49112   0.25819   0.49999
O23      0.50608   0.15485   0.64108
O24      0.50057   0.14899   0.37592
O25      0.55587  -0.06239  -0.23859
O26      0.56535   0.05993  -0.24714
O27     -0.56659  -0.05887  -0.25599
O28     -0.55720   0.06348  -0.24530
O29     -0.06439  -0.56184   0.25178
O30      0.05800  -0.56981   0.25771
O31     -0.06041   0.56072   0.25767
O32      0.06212   0.55276   0.24861
O33     -0.55881  -0.06667   0.22166
O34     -0.55802   0.05556   0.25721
O35      0.56324  -0.06724   0.24649
O36      0.56434   0.05515   0.27145
O37     -0.05642  -0.56770  -0.25899
O38      0.06537  -0.55420  -0.24241
O39     -0.06259   0.55478  -0.24990
O40      0.05921   0.56854  -0.25047
O41      0.13609   0.04913  -0.08253
O42      0.13058  -0.04818   0.08013
O43     -0.13030  -0.04334  -0.09017
O44     -0.13532   0.04438   0.09564
O45     -0.04827  -0.13511  -0.09794
O46      0.04251  -0.13485   0.08168
O47      0.04628   0.13310  -0.09374
O48     -0.04638   0.12954   0.08227
O49      0.63247   0.54600   0.40010
O50      0.62798   0.45309   0.57410
O51      0.36847   0.45293   0.41690
O52      0.36620   0.54760   0.58857
O53      0.45100   0.36279   0.38758
O54      0.53970   0.36670   0.57217
O55      0.54751   0.63515   0.40095
O56      0.45472   0.63304   0.57668
O57      0.05008   0.04183  -0.27080
O58     -0.04036  -0.04235  -0.27081
O59      0.04291  -0.04640   0.26687
O60     -0.04259   0.04240   0.26956
O61      0.53916   0.54245   0.22708
O62      0.44945   0.45747   0.21829
O63      0.53896   0.45535   0.75771
O64      0.45725   0.54787   0.76771
O65      0.00431   0.00038   0.49933
O66      0.50047   0.49834   0.99329
#
#_symmetry_space_group_name_H-M  I -4 2 M
#_symmetry_Int_Tables_number  121
#
#   Coordination Sequence :
#
# PCOD1500293 B2O3            R =  0.0049  121
#   5
#   8 16  8  8  4
#    3   6  10  15  22  39  50  66  87 102
#    3   5   9  14  22  35  49  66  78 105
#    3   6  10  15  26  39  54  66  83 108
#    3   6   9  15  24  39  53  65  79 102
#    3   6  10  15  26  43  50  66  79  94
#
#_framework_density   13.37
#
