data_PCOD1501833
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501833 R =  0.0027
Probable space group: P M -3 N
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   20
_cell_length_a         12.1062
_cell_length_b         12.1062
_cell_length_c         12.1062
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1774.30
_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     -0.00276   0.26553   0.09832
B2      0.00346   0.72394   0.10006
B3     -0.00235   0.27159   0.89280
B4      0.00204   0.72727   0.89593
B5      0.10380   0.00025   0.26984
B6      0.09997   0.00255   0.73206
B7      0.89408   0.00516   0.26873
B8      0.89155  -0.00118   0.72624
B9      0.26779   0.09676  -0.00127
B10      0.73280   0.10418   0.00003
B11      0.27966   0.89272  -0.00076
B12      0.72533   0.89485   0.00078
B13      0.76725   0.50086   0.40204
B14      0.23195   0.49630   0.39609
B15      0.77981   0.50263   0.60909
B16      0.22851   0.49710   0.60187
B17      0.49952   0.60605   0.23119
B18      0.50254   0.60552   0.78019
B19      0.49528   0.39598   0.23468
B20      0.50035   0.40198   0.76986
B21      0.60043   0.76875   0.49594
B22      0.60811   0.22202   0.49761
B23      0.39454   0.77593   0.49733
B24      0.40141   0.23207   0.50286
B25      0.16741   0.16402   0.16853
B26     -0.16282  -0.16309   0.16362
B27     -0.16875   0.16664  -0.17035
B28      0.16672  -0.16557  -0.16403
B29      0.66989   0.66867   0.33026
B30      0.33022   0.32834   0.33019
B31      0.66627   0.34003   0.66163
B32      0.33969   0.66057   0.66339
B33     -0.16941  -0.16456  -0.16692
B34      0.16447   0.16876  -0.17082
B35      0.16540  -0.16762   0.16309
B36     -0.17386   0.17354   0.17114
B37      0.33172   0.33209   0.66811
B38      0.66462   0.66409   0.66673
B39      0.33415   0.66867   0.33409
B40      0.66650   0.32955   0.33541
O1      0.09453   0.24954   0.15423
O2     -0.09966   0.25791   0.15649
O3     -0.00358   0.31603  -0.00312
O4     -0.09222   0.74893   0.15499
O5      0.10238   0.73869   0.15346
O6      0.00103   0.67670  -0.00272
O7     -0.09940   0.25581   0.83681
O8      0.09681   0.25894   0.83965
O9      0.09973   0.74311   0.84088
O10     -0.09583   0.75000   0.84370
O11      0.16227   0.09682   0.25990
O12      0.15351  -0.10012   0.25316
O13     -0.00129   0.00569   0.31235
O14     -0.00300  -0.00195   0.68526
O15      0.15704  -0.09381   0.74895
O16      0.15452   0.10174   0.73834
O17      0.84156  -0.09404   0.25350
O18      0.83649   0.10206   0.25846
O19      0.83745   0.09742   0.74032
O20      0.83498  -0.09823   0.74123
O21      0.25426   0.15170   0.09699
O22      0.24983   0.15265  -0.09824
O23      0.32249  -0.00245  -0.00300
O24      0.74377   0.15864  -0.09871
O25      0.74088   0.16137   0.09753
O26      0.68604   0.00105   0.00133
O27      0.25866   0.83876  -0.09801
O28      0.25779   0.84252   0.09834
O29      0.74488   0.84010   0.09801
O30      0.74093   0.84118  -0.09773
O31      0.81891   0.50293   0.50288
O32      0.75653   0.59693   0.34298
O33      0.75271   0.40181   0.34898
O34      0.18283   0.49941   0.49820
O35      0.24136   0.39789   0.34072
O36      0.24993   0.59340   0.34064
O37      0.75958   0.40454   0.66202
O38      0.75848   0.60083   0.66138
O39      0.24803   0.59426   0.65652
O40      0.24042   0.39804   0.65534
O41      0.49451   0.50031   0.19071
O42      0.60006   0.65729   0.24191
O43      0.40412   0.66565   0.24502
O44      0.50380   0.50128   0.82434
O45      0.40382   0.65603   0.75697
O46      0.60032   0.65882   0.75994
O47      0.39861   0.33698   0.24012
O48      0.59418   0.34272   0.24932
O49      0.59629   0.34505   0.75058
O50      0.40095   0.34946   0.75615
O51      0.49905   0.81938   0.49288
O52      0.65973   0.75735   0.39996
O53      0.65145   0.75135   0.59560
O54      0.50262   0.18137   0.50099
O55      0.66177   0.24984   0.59324
O56      0.66124   0.23532   0.39831
O57      0.34700   0.75224   0.59732
O58      0.33537   0.75941   0.40199
O59      0.34504   0.24508   0.40539
O60      0.34616   0.24179   0.60135
#
#_symmetry_space_group_name_H-M  P M -3 N
#_symmetry_Int_Tables_number  223
#
#   Starting Wyckoff positions:
#
#    1    24k     0.0000   0.2946   0.1143
#    2    16i     0.1803   0.1803   0.1803
#
#   Coordination Sequence :
#
# PCOD1501833 B2O3            R =  0.0027  223
#   1
#  40
#    3   6   6   3   1   0   0   0   0   0
#
#_framework_density   22.54
#
