data_PCOD1500724
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500724 R =  0.0043
Probable space group: C M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   20
_cell_length_a         11.3014
_cell_length_b         18.8103
_cell_length_c         14.9794
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3184.38
_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      0.79604   0.88103   0.66780
B2      0.21886   0.12236   0.66086
B3      0.22812   0.88273   0.33949
B4      0.78178   0.11873   0.33989
B5      0.22330   0.11852   0.33669
B6      0.78203   0.87885   0.33474
B7      0.78284   0.12019   0.66545
B8      0.21691   0.88030   0.66533
B9      0.27795   0.38108   0.66502
B10      0.71972   0.61920   0.65671
B11      0.71941   0.37740   0.33279
B12      0.28225   0.62099   0.32988
B13      0.71357   0.62130   0.34003
B14      0.28321   0.38351   0.34799
B15      0.28083   0.62215   0.67064
B16      0.71564   0.38216   0.65584
B17      0.70451  -0.00206   0.59053
B18     -0.69649   0.00060   0.59047
B19     -0.67996   0.00168  -0.59151
B20      0.69498  -0.00334  -0.59227
B21      1.19351   0.50334   0.59486
B22     -0.18823   0.50047   0.58676
B23     -0.19674   0.49872  -0.59556
B24      1.19414   0.50476  -0.58755
B25      0.00793  -0.06942   0.72047
B26      0.00247   0.07606   0.70810
B27      0.00411  -0.07144  -0.66526
B28      0.00170   0.07019  -0.68428
B29      0.49596   0.42781   0.70222
B30      0.49942   0.57342   0.70241
B31      0.50308   0.42688  -0.70190
B32      0.49988   0.57229  -0.70556
B33      0.25376   0.25177   0.58871
B34     -0.25554   0.24841  -0.59013
B35     -0.25582  -0.24829  -0.58968
B36      0.23730  -0.25107   0.59026
B37     -0.24890  -0.24778   0.59246
B38      0.25522  -0.24958  -0.59203
B39      0.24675   0.25023  -0.59419
B40     -0.24441   0.24965   0.59223
O1      0.72964   0.93752   0.63835
O2      0.90417   0.89442   0.70622
O3      0.76837   0.81331   0.64063
O4      0.10411   0.11309   0.68901
O5      0.25558   0.18879   0.63504
O6      0.28090   0.06321   0.63434
O7      0.11167   0.89691   0.31951
O8      0.25798   0.81538   0.36651
O9      0.29891   0.93840   0.36561
O10      0.71667   0.06112   0.36770
O11      0.89845   0.10880   0.31720
O12      0.74444   0.18565   0.36325
O13      0.10911   0.10398   0.31123
O14      0.25196   0.18713   0.35985
O15      0.29504   0.06385   0.36419
O16      0.71261   0.93570   0.35900
O17      0.90140   0.89034   0.32453
O18      0.74472   0.81202   0.35895
O19      0.72405   0.06327   0.62873
O20      0.89435   0.10878   0.69915
O21      0.75132   0.18786   0.64078
O22      0.11272   0.89458   0.70925
O23      0.23748   0.81315   0.63336
O24      0.27907   0.93673   0.63088
O25      0.39115   0.39131   0.69584
O26      0.24672   0.31488   0.63421
O27      0.21537   0.43881   0.63435
O28      0.60530   0.60505   0.68166
O29      0.79020   0.56423   0.62828
O30      0.75056   0.68767   0.63491
O31      0.60558   0.38782   0.30328
O32      0.78234   0.43575   0.36096
O33      0.75106   0.31161   0.36447
O34      0.39064   0.60421   0.29394
O35      0.26169   0.68929   0.35830
O36      0.21776   0.56634   0.36655
O37      0.59782   0.61274   0.31376
O38      0.77745   0.56183   0.36271
O39      0.75155   0.68652   0.36963
O40      0.39913   0.39597   0.32525
O41      0.24749   0.31450   0.36234
O42      0.21383   0.43997   0.37290
O43      0.39627   0.61182   0.69652
O44      0.21693   0.56407   0.64262
O45      0.24767   0.68776   0.63944
O46      0.60014   0.39497   0.67916
O47      0.78584   0.43843   0.63107
O48      0.74942   0.31402   0.63508
O49      0.69427  -0.00689   0.49930
O50     -0.67592   0.00227   0.50010
O51      1.18320   0.50747   0.50372
O52     -0.18045   0.49850   0.49525
O53      0.00776   0.00355   0.71762
O54     -0.00146   0.00100  -0.65525
O55      0.49322   0.50067   0.70876
O56      0.50924   0.49961  -0.70771
O57      0.24588   0.25003   0.49741
O58     -0.24181   0.24725  -0.49925
O59     -0.26119  -0.24401  -0.49845
O60      0.24416  -0.25356   0.49898
#
#_symmetry_space_group_name_H-M  C M M M
#_symmetry_Int_Tables_number   65
#
#   Coordination Sequence :
#
# PCOD1500724 B2O3            R =  0.0043   65
#   4
#  16  8  8  8
#    3   6   9  13  17  20  27  32  34   0
#    3   6   8  11  15  20  24  29  33   0
#    3   6   8  14  18  24  28  29  31   0
#    3   6  10  14  14  16  26  36  36   0
#
#_framework_density   12.56
#
