data_PCOD1500737
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500737 R =  0.0042
Probable space group: C C C A
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   24
_cell_length_a         13.2380
_cell_length_b         18.6952
_cell_length_c         19.8884
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4922.13
_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      0.19032   0.67858   0.23302
B2      0.31325   0.32056   0.23438
B3      0.80983   0.68049   0.23082
B4      0.69223   0.32137   0.23392
B5      0.80525   0.31939   0.74167
B6      0.69146   0.67844   0.74549
B7      0.18792   0.32004   0.74643
B8      0.30762   0.67960   0.75151
B9      0.69452   0.17985   0.24063
B10      0.81266   0.82133   0.24642
B11      0.31648   0.17912   0.24880
B12      0.19118   0.81983   0.24266
B13      0.30829   0.82003   0.74828
B14      0.19215   0.17865   0.75040
B15      0.69096   0.81870   0.74170
B16      0.80952   0.17826   0.73860
B17     -0.00041   0.62520   0.23921
B18      0.50266  -0.62626   0.24600
B19     -0.00346  -0.62885  -0.24720
B20      0.49938   0.62892  -0.25333
B21      0.50594   1.12331   0.25326
B22      0.00239  -0.12514   0.25663
B23      0.50015  -0.13078  -0.24402
B24      0.00046   1.12647  -0.25702
B25      0.30846   0.56050   0.24150
B26      0.19495  -0.56184   0.24643
B27     -0.30749   0.56233   0.23232
B28      0.80803  -0.55926   0.23357
B29     -0.30970  -0.56153  -0.26858
B30      0.80753   0.55895  -0.26282
B31      0.30548  -0.56110   0.74372
B32      0.19108   0.56034   0.75491
B33      0.81067   1.06148   0.23852
B34     -0.30389  -0.05968   0.25442
B35      0.19669   1.06169   0.25217
B36      0.30862  -0.06155   0.24855
B37      0.19355  -0.06004  -0.23849
B38      0.30951   1.06077  -0.23733
B39      0.80802  -0.06304   0.74428
B40     -0.30608   1.05825   0.74166
B41      0.00207   0.47915   0.23713
B42      0.50178  -0.48072   0.25299
B43     -0.00136  -0.48318  -0.24054
B44      0.49753   0.48295  -0.26691
B45      0.50274   0.97732   0.24996
B46      0.00346   0.02130   0.25674
B47      0.50144   0.01582  -0.24548
B48     -0.00046   0.98026  -0.24606
O1      0.21822   0.74921   0.23758
O2      0.08959   0.66106   0.23319
O3      0.26220   0.62607   0.23869
O4      0.28951   0.24979   0.24384
O5      0.41293   0.34043   0.23131
O6      0.24079   0.37242   0.24234
O7      0.78453   0.75134   0.23757
O8      0.90967   0.66061   0.23161
O9      0.73631   0.62881   0.23027
O10      0.72030   0.25078   0.23606
O11      0.59153   0.33854   0.23363
O12      0.76234   0.37506   0.22909
O13      0.77869   0.24843   0.73846
O14      0.90587   0.33699   0.74358
O15      0.73345   0.37189   0.73572
O16      0.72184   0.74852   0.74053
O17      0.59014   0.66407   0.75034
O18      0.76094   0.62413   0.74374
O19      0.21778   0.24981   0.74973
O20      0.25916   0.37325   0.74256
O21      0.08669   0.33593   0.74443
O22      0.27759   0.74992   0.75040
O23      0.23702   0.62604   0.75422
O24      0.40897   0.66417   0.75302
O25      0.59521   0.15999   0.24695
O26      0.76760   0.12814   0.23528
O27      0.91268   0.83821   0.25563
O28      0.74290   0.87550   0.24508
O29      0.41656   0.16049   0.25264
O30      0.24372   0.12694   0.24947
O31      0.09111   0.83785   0.24847
O32      0.26292   0.87277   0.24345
O33      0.40987   0.83453   0.74690
O34      0.23990   0.87467   0.75491
O35      0.09170   0.16092   0.74709
O36      0.26462   0.12648   0.75525
O37      0.76122   0.87181   0.75044
O38      0.58986   0.83347   0.74809
O39      0.73976   0.12406   0.74174
O40      0.91102   0.16345   0.74074
O41      0.00101   0.55211   0.24487
O42      0.50318  -0.55393   0.25724
O43     -0.00172  -0.55638  -0.23603
O44      0.49846   0.55605  -0.26154
O45      0.50436   1.05049   0.24474
O46      0.00372  -0.05195   0.26128
O47      0.50108  -0.05742  -0.24155
O48     -0.00213   1.05314  -0.25373
O49      0.25138   0.49932   0.24034
O50      0.41151   0.55485   0.24704
O51      0.09152  -0.55737   0.24261
O52     -0.24787   0.50232   0.23022
O53     -0.40935   0.55569   0.24347
O54      0.91159  -0.55651   0.23604
O55     -0.24964  -0.50176  -0.26992
O56     -0.41273  -0.55383  -0.26770
O57      0.90913   0.55257  -0.25020
O58      0.24854  -0.50066   0.75331
O59      0.40821  -0.55410   0.73731
O60      0.08797   0.55394   0.75772
O61      0.75026   1.00238   0.24682
O62      0.91349   1.05569   0.24529
O63     -0.40750  -0.05834   0.25810
O64      0.25240   1.00000   0.24775
O65      0.09317   1.05778   0.25250
O66      0.41206  -0.05791   0.25189
O67      0.25048   0.00076  -0.23131
O68      0.09046  -0.05489  -0.24331
O69      0.41230   1.05325  -0.24350
O70      0.75134  -0.00246   0.73497
O71      0.91103  -0.05769   0.75066
O72     -0.40880   1.05210   0.74910
#
#_symmetry_space_group_name_H-M  C C C A
#_symmetry_Int_Tables_number   68
#
#   Coordination Sequence :
#
# PCOD1500737 B2O3            R =  0.0042   68
#   4
#  16  8 16  8
#    3   6   9  11  14  19  22  23  25   0
#    3   6   7  11  16  19  21  21  26   0
#    3   6   8  12  15  17  21  24  27   0
#    3   6   8  11  16  19  18  23  30   0
#
#_framework_density    9.75
#
