data_PCOD1501244
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501244 R =  0.0046
Probable space group: P 42/M B C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   20
_cell_length_a         10.9067
_cell_length_b         10.9067
_cell_length_c         10.0489
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1195.38
_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      0.41588   0.42032  -0.00830
B2      0.58281   0.58788   0.00192
B3      0.58696   0.42153   0.50957
B4      0.41791   0.58616   0.50185
B5      0.08328   0.91394   0.01074
B6      0.92574   0.08396  -0.00050
B7      0.90963   0.91031   0.49392
B8      0.07690   0.07423   0.50596
B9      0.30505   0.41101   0.20841
B10     -0.30667  -0.42594   0.21521
B11     -0.40721   0.31341   0.72386
B12      0.41340  -0.29800   0.72100
B13      0.20623   0.90535  -0.20281
B14      0.79698   0.09527  -0.21109
B15      0.91062   0.81335   0.26814
B16      0.08628   0.19736   0.29179
B17     -0.30348  -0.42015  -0.21544
B18      0.31076   0.42130  -0.22746
B19      0.41816  -0.30249   0.27891
B20     -0.40410   0.28980   0.29618
B21      0.80698   0.10924   0.20765
B22      0.17996   0.93748   0.23538
B23      0.07835   0.18909   0.72802
B24      0.91279   0.80479   0.71624
B25     -0.24833  -0.63576   0.13588
B26      0.25722   0.62021   0.13008
B27      0.61779  -0.27662   0.61995
B28     -0.60773   0.27550   0.61381
B29      0.75677  -0.11768  -0.12700
B30      0.23404   1.11397  -0.11159
B31     -0.11719   0.25229   0.37795
B32      1.10791   0.78480   0.38054
B33      0.26565   0.62066  -0.11869
B34     -0.25760  -0.62218  -0.11114
B35     -0.61637   0.24828   0.36727
B36      0.62448  -0.26621   0.36689
B37      0.24695   1.13198   0.13762
B38      0.76131  -0.09637   0.11484
B39      1.12123   0.76448   0.62773
B40     -0.12288   0.24251   0.62855
O1      0.52386   0.47836   0.02206
O2      0.35108   0.36430   0.09191
O3      0.39674   0.38302  -0.13692
O4      0.65055   0.63507   0.10524
O5      0.61169   0.62240  -0.12559
O6      0.47303   0.47315   0.49574
O7      0.63222   0.40069   0.63524
O8      0.63367   0.35533   0.40509
O9      0.37220   0.62593   0.62167
O10      0.37194   0.63738   0.38778
O11      0.13466   0.86219  -0.10076
O12      0.12297   0.87612   0.13363
O13     -0.03087   0.96597  -0.00047
O14      0.87854   0.13269  -0.11555
O15      0.89775   0.13889   0.11861
O16      0.86076   0.87587   0.37376
O17      0.86100   0.86132   0.60805
O18      1.02531   0.95972   0.49797
O19      0.12795   0.12454   0.39347
O20      0.11855   0.11419   0.62727
O21      0.23720   0.51671   0.20470
O22      0.31117   0.34273   0.32264
O23     -0.23160  -0.52562   0.19971
O24     -0.30353  -0.36489   0.33461
O25     -0.51094   0.24731   0.69533
O26     -0.35228   0.30472   0.84632
O27      0.52490  -0.24195   0.70438
O28      0.35670  -0.29995   0.84293
O29      0.26804   1.01371  -0.18520
O30      0.20234   0.85046  -0.32567
O31      0.73445  -0.01330  -0.19936
O32      0.79323   0.15680  -0.33014
O33      1.01931   0.75296   0.28995
O34      0.86986   0.84474   0.14342
O35     -0.00872   0.27691   0.31384
O36      0.15366   0.20842   0.17743
O37     -0.23065  -0.51775  -0.18133
O38     -0.30505  -0.36937  -0.34065
O39      0.24078   0.52272  -0.20038
O40      0.31331   0.36818  -0.35128
O41      0.52565  -0.23780   0.28816
O42      0.35366  -0.30425   0.16186
O43     -0.50997   0.22221   0.30025
O44     -0.32776   0.27965   0.18810
O45      0.73298   0.01064   0.17989
O46      0.80880   0.15948   0.33267
O47      0.26574   1.02576   0.20799
O48      0.16878   0.89392   0.36289
O49     -0.02117   0.26318   0.70586
O50      0.13438   0.18232   0.85009
O51      1.01927   0.73935   0.70308
O52      0.85329   0.80890   0.83648
O53     -0.20407  -0.64831   0.00916
O54      0.21046   0.62768   0.00358
O55      0.62683  -0.22510   0.49597
O56     -0.62636   0.21223   0.49776
O57      0.70493  -0.12671  -0.00274
O58      0.28821   1.13796   0.00886
O59     -0.13335   0.29493   0.50506
O60      1.12337   0.72394   0.49852
#
#_symmetry_space_group_name_H-M  P 42/M B C
#_symmetry_Int_Tables_number  135
#
#   Starting Wyckoff positions:
#
#    1     8h     0.4450   0.4126   0.0000
#    2    16i     0.3250   0.4394   0.2372
#    3    16i    -0.2369  -0.6208   0.1275
#
#   Coordination Sequence :
#
# PCOD1501244 B2O3            R =  0.0046  135
#   2
#  24 16
#    3   6  10  10  10   8   8   8   8   0
#    3   6  10  11   9   8   8   8   8   0
#
#_framework_density   33.46
#
