data_PCOD1500284
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500284 R =  0.0041
Probable space group: P -4 C 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   18
_cell_length_a         12.5682
_cell_length_b         12.5682
_cell_length_c         16.2508
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2566.99
_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     -0.00174   0.49788   0.64062
B2      0.49681  -0.00072   0.35571
B3     -0.00394   0.49957   0.13831
B4      0.49733   0.00154   0.85827
B5     -0.04702   0.33063   0.54198
B6      0.04753  -0.33168   0.54309
B7      0.33130   0.04904  -0.54362
B8     -0.33771  -0.05093  -0.54448
B9     -0.05062  -0.32952   1.04208
B10      0.03809   0.32607   1.04342
B11      0.32875  -0.05112  -0.04508
B12     -0.33112   0.04738  -0.04504
B13     -0.00485   0.50000   0.80923
B14      0.49382  -0.00548  -0.81299
B15      0.00182   0.50430   1.30713
B16      0.49740   0.00272  -0.31065
B17     -0.33841  -0.07125   0.09387
B18      0.32741   0.06652   0.09555
B19     -0.07770   0.33593  -0.09699
B20      0.06912  -0.33824  -0.09523
B21     -0.34146   0.07375   0.59185
B22      0.34057  -0.07625   0.59220
B23     -0.07205  -0.33490   0.40310
B24      0.07382   0.34346   0.40403
B25      0.14882   0.17734   0.12537
B26     -0.16091  -0.18202   0.12654
B27      0.18569  -0.16599  -0.12776
B28     -0.18872   0.16083  -0.13169
B29      0.16165  -0.18300   0.62197
B30     -0.16101   0.17952   0.61706
B31      0.18565   0.16633   0.37857
B32     -0.18333  -0.15563   0.37747
B33     -0.08036  -0.07020   0.25140
B34      0.06982   0.07963   0.25719
B35     -0.07717   0.07452  -0.25619
B36      0.07406  -0.07956  -0.25095
O1     -0.01403   0.40343   0.59942
O2     -0.00521   0.50023   0.72487
O3      0.02195   0.58861   0.59738
O4      0.40475   0.01746   0.39872
O5      0.49527  -0.00678   0.27144
O6      0.58981  -0.01698   0.39807
O7      0.00840   0.40533   0.09679
O8     -0.00169   0.50114   0.22273
O9     -0.01773   0.59232   0.09524
O10      0.40380  -0.01830   0.89899
O11      0.49965   0.00122   0.77385
O12      0.58915   0.01686   0.90238
O13      0.00418   0.32468   0.46753
O14     -0.11873   0.25331   0.56412
O15     -0.00936  -0.32121   0.47151
O16      0.11631  -0.25288   0.56742
O17      0.32055  -0.00823  -0.47215
O18      0.25497   0.12176  -0.56590
O19     -0.32426   0.00667  -0.47346
O20     -0.25964  -0.12055  -0.56862
O21      0.00255  -0.31484   0.96929
O22     -0.11707  -0.25100   1.07050
O23     -0.01342   0.31527   0.96939
O24      0.10694   0.24854   1.07014
O25      0.31376   0.00680   0.02554
O26      0.25208  -0.12215  -0.06986
O27     -0.31865  -0.00450   0.02865
O28     -0.25269   0.11384  -0.07357
O29     -0.05327   0.41858   0.85114
O30      0.04310   0.58125   0.85161
O31      0.41144   0.04390  -0.85333
O32      0.57630  -0.05085  -0.85578
O33      0.05176   0.42402   1.34955
O34     -0.04789   0.58520   1.34871
O35      0.41803  -0.04972  -0.35201
O36      0.57888   0.05003  -0.35342
O37     -0.26261  -0.14454   0.11587
O38      0.25062   0.13940   0.11634
O39     -0.15335   0.26287  -0.11948
O40      0.14739  -0.26707  -0.11623
O41     -0.26538   0.14845   0.61050
O42      0.26548  -0.15162   0.61201
O43     -0.14482  -0.25760   0.38306
O44      0.15136   0.26943   0.38737
O45      0.08455   0.13378   0.18476
O46     -0.09708  -0.13434   0.18433
O47      0.13672  -0.10057  -0.18378
O48     -0.13723   0.09779  -0.18799
O49      0.09761  -0.12803   0.67558
O50     -0.09559   0.12743   0.67136
O51      0.13486   0.10207   0.32277
O52     -0.13935  -0.08673   0.32135
O53      0.01260  -0.01336   0.25704
O54      0.00823   0.00738  -0.24968
#
#_symmetry_space_group_name_H-M  P -4 C 2
#_symmetry_Int_Tables_number  116
#
#   Coordination Sequence :
#
# PCOD1500284 B2O3            R =  0.0041  116
#   4
#   8 16  8  4
#    3   6  11  16  29  40  49  66  91 118
#    3   6  11  19  26  38  52  69  90 120
#    3   6  12  18  28  36  51  70  95 120
#    3   6  12  20  24  34  48  72  96 126
#
#_framework_density   14.02
#
