data_PCOD1501648
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501648 R =  0.0036
Probable space group: P 63 C M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   18
_cell_length_a         14.4923
_cell_length_b         14.4923
_cell_length_c          7.9219
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1440.91
_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      0.30482   0.80941   0.61806
B2      0.18110   0.48108   0.62073
B3      0.50505   0.69047   0.62778
B4      0.68335   0.18722   0.13058
B5      0.81716   0.50834   0.12762
B6      0.49425   0.31307   0.13921
B7      0.18469   0.68697   0.12431
B8      0.49954   0.81527   0.12661
B9      0.29891   0.48470   0.11530
B10      0.81732   0.29544   0.62458
B11      0.48491   0.17851   0.63197
B12      0.69361   0.50914   0.62871
B13      0.34862  -0.00887   0.68925
B14      0.00197   0.33397   0.68217
B15     -0.34559  -0.34710   0.68767
B16     -0.36276  -0.00057   1.19921
B17      0.00038  -0.35014   1.19149
B18      0.35515   0.35953   1.19334
B19      0.46399   0.30167  -0.17065
B20     -0.30817   0.15461  -0.17425
B21     -0.15511  -0.45838  -0.18278
B22     -0.46780  -0.30352   0.32121
B23      0.29876  -0.15865   0.30384
B24      0.15272   0.45790   0.30859
B25     -0.30702  -0.46710   0.31478
B26     -0.16047   0.30235   0.31237
B27      0.45298   0.15557   0.32154
B28      0.29721   0.44913  -0.20056
B29      0.15969  -0.30984  -0.18317
B30     -0.46204  -0.16015  -0.18078
B31     -0.29359  -0.00503  -0.07802
B32      0.00341  -0.28852  -0.09743
B33      0.28744   0.28642  -0.09733
B34      0.27995  -0.00805   0.40089
B35     -0.00339   0.28271   0.37963
B36     -0.29448  -0.29206   0.39570
O1      0.35058   0.89863   0.71836
O2      0.33234   0.81749   0.45104
O3      0.22939   0.71378   0.68493
O4      0.09661   0.42212   0.72627
O5      0.16184   0.50573   0.46196
O6      0.27893   0.49295   0.65881
O7      0.56471   0.65935   0.72029
O8      0.47525   0.65222   0.46658
O9      0.49670   0.77645   0.67936
O10      0.65124   0.17805  -0.03459
O11      0.76676   0.28173   0.18601
O12      0.64582   0.09699   0.22716
O13      0.82853   0.48500  -0.03628
O14      0.71935   0.48652   0.18681
O15      0.90546   0.55984   0.22865
O16      0.51914   0.34733  -0.02472
O17      0.49795   0.22429   0.18839
O18      0.44254   0.35154   0.23663
O19      0.27903   0.77584   0.16728
O20      0.17410   0.64792  -0.03703
O21      0.09514   0.65265   0.22166
O22      0.48516   0.72183   0.19336
O23      0.47524   0.81881  -0.04009
O24      0.54152   0.90698   0.22066
O25      0.23001   0.51146   0.18889
O26      0.32485   0.50583  -0.05224
O27      0.35695   0.45454   0.21523
O28      0.90794   0.33099   0.71978
O29      0.82399   0.33633   0.46608
O30      0.72037   0.22185   0.68923
O31      0.43680   0.08728   0.72708
O32      0.51090   0.17332   0.46699
O33      0.51157   0.27467   0.70401
O34      0.65562   0.56109   0.72635
O35      0.65794   0.48099   0.46605
O36      0.77485   0.49496   0.68624
O37      0.27661  -0.01153   0.57408
O38      0.00185   0.27181   0.55103
O39     -0.27577  -0.28118   0.56662
O40     -0.28923  -0.00491   1.09498
O41      0.00074  -0.27985   1.07504
O42      0.28560   0.28986   1.07573
O43      0.35547   0.25916  -0.17385
O44     -0.26640   0.08859  -0.16013
O45     -0.09100  -0.34971  -0.18103
O46     -0.35897  -0.25802   0.32534
O47      0.24793  -0.10040   0.31175
O48      0.08848   0.34954   0.29371
O49     -0.27356  -0.36029   0.30522
O50     -0.09957   0.25425   0.30588
O51      0.34490   0.08784   0.32365
O52      0.24926   0.34020  -0.19029
O53      0.09744  -0.26320  -0.17620
O54     -0.35332  -0.09968  -0.16208
#
#_symmetry_space_group_name_H-M  P 63 C M
#_symmetry_Int_Tables_number  185
#
#   Starting Wyckoff positions:
#
#    1    12d     0.2732   0.8021   0.6128
#    2     6c     0.3700   0.0000   0.6735
#    3    12d     0.4678   0.3342  -0.1952
#    4     6c    -0.2858   0.0000  -0.0977
#
#   Coordination Sequence :
#
# PCOD1501648 B2O3            R =  0.0036  185
#   2
#  24 12
#    3   5   7  10  13  15  17  20  22   0
#    3   4   6  10  13  14  17  22  22   0
#
#_framework_density   24.98
#
