data_PCOD1500453
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500453 R =  0.0048
Probable space group: P 63/M M C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   18
_cell_length_a         16.1722
_cell_length_b         16.1722
_cell_length_c         12.2397
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2772.31
_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      0.38744   0.27810   0.13935
B2      0.72575   0.11619   0.14702
B3      0.88967   0.61961   0.14462
B4      0.61427   0.72361   0.64720
B5      0.27284   0.88340   0.63837
B6      0.10404   0.37516   0.64515
B7      0.26904   0.38407   0.86441
B8      0.10366   0.72769   0.85777
B9      0.61730   0.88728   0.86691
B10      0.73021   0.63153   0.36254
B11      0.89014   0.27622   0.36734
B12      0.37816   0.10812   0.35675
B13      0.63704   0.73477   0.86502
B14      0.27732   0.88024   0.85635
B15      0.09637   0.36639   0.86080
B16      0.37915   0.27293   0.35701
B17      0.73106   0.10934   0.36578
B18      0.89234   0.62983   0.36346
B19      0.72371   0.61444   0.14463
B20      0.88183   0.28549   0.14944
B21      0.37247   0.10659   0.13949
B22      0.27059   0.38039   0.64703
B23      0.09989   0.72990   0.63982
B24      0.61494   0.88684   0.64787
B25      0.41383  -0.00027   0.00145
B26      0.01045   0.42225   0.01169
B27     -0.40897  -0.42175  -0.01116
B28     -0.41597  -0.00152   0.50498
B29     -0.01296  -0.42005   0.50870
B30      0.41328   0.41387   0.50433
B31     -0.41740  -0.00211   0.00747
B32      0.00218  -0.41363   0.00752
B33      0.41826   0.41799  -0.00683
B34      0.41427  -0.00205   0.49604
B35      0.00747   0.42194   0.50211
B36     -0.42014  -0.41666   0.49880
O1      0.38480   0.29676   0.24845
O2      0.38064   0.19269   0.11124
O3      0.41188   0.34889   0.06334
O4      0.71213   0.09306   0.25598
O5      0.80251   0.20239   0.11678
O6      0.65616   0.06189   0.07249
O7      0.91098   0.62788   0.25415
O8      0.80568   0.61495   0.11401
O9      0.93629   0.59158   0.07324
O10      0.63038   0.71380   0.75534
O11      0.61111   0.80355   0.61578
O12      0.59092   0.65040   0.57494
O13      0.29679   0.89984   0.74710
O14      0.18502   0.80837   0.61028
O15      0.33998   0.93384   0.55987
O16      0.07346   0.35565   0.75159
O17      0.18756   0.37789   0.61686
O18      0.06750   0.41704   0.57793
O19      0.18231   0.37510   0.89088
O20      0.29090   0.38244   0.75638
O21      0.33750   0.40707   0.94316
O22      0.19064   0.80405   0.88625
O23      0.07929   0.71224   0.74911
O24      0.05287   0.65698   0.93254
O25      0.63246   0.81404   0.89666
O26      0.61398   0.90463   0.75755
O27      0.59525   0.93558   0.94292
O28      0.81491   0.63808   0.39374
O29      0.71075   0.62774   0.25274
O30      0.65608   0.59775   0.43573
O31      0.81071   0.19232   0.39799
O32      0.90370   0.30064   0.25870
O33      0.94635   0.34126   0.44484
O34      0.38108   0.19171   0.38531
O35      0.36830   0.08357   0.24815
O36      0.40281   0.06050   0.43086
O37      0.60954   0.66152   0.93847
O38      0.34166   0.93755   0.93389
O39      0.05499   0.40318   0.92820
O40      0.39480   0.33973   0.43551
O41      0.65952   0.05793   0.43955
O42      0.92915   0.59274   0.43718
O43      0.64844   0.58153   0.07323
O44      0.94279   0.34837   0.07306
O45      0.40094   0.06183   0.06583
O46      0.34258   0.40675   0.57215
O47      0.05490   0.65627   0.56670
O48      0.59190   0.93604   0.57424
O49      0.49813  -0.00128   0.00501
O50      0.01630   0.50976   0.01566
O51     -0.49471  -0.50336  -0.02860
O52     -0.49967   0.00044   0.49934
O53     -0.00917  -0.50284   0.50456
O54      0.49345   0.50108   0.48830
#
#_symmetry_space_group_name_H-M  P 63/M M C
#_symmetry_Int_Tables_number  194
#
#   Coordination Sequence :
#
# PCOD1500453 B2O3            R =  0.0048  194
#   2
#  24 12
#    3   5   9  16  24  33  46  63  81 103
#    3   6  10  14  24  38  48  64  89 110
#
#_framework_density   12.99
#
