data_PCOD1501423
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501423 R =  0.0058
Probable space group: R 3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   27
_cell_length_a         11.2497
_cell_length_b         11.2497
_cell_length_c         17.1151
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1875.82
_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      0.20071   0.79245   0.42488
B2      0.21069   0.41858   0.42064
B3      0.60276   0.80084   0.42390
B4      0.88082   0.13087   0.75147
B5      0.87529   0.74382   0.75424
B6      0.24891   0.11437   0.75621
B7      0.53611   0.46019   0.09072
B8      0.54667   0.08205   0.09134
B9      0.93271   0.47280   0.08704
B10     -0.07251   0.06205   0.61946
B11     -0.07578  -0.15290   0.62129
B12      0.13699   0.05834   0.62039
B13     -0.39902   0.39833   0.95745
B14     -0.39579   0.18865   0.95822
B15     -0.18599   0.40410   0.95371
B16      0.26816  -0.26891   0.29538
B17      0.27729  -0.47470   0.28729
B18      0.48665  -0.26083   0.29510
B19      0.39033   0.31312   0.19875
B20     -0.31499   0.08794   0.20598
B21     -0.07347  -0.37616   0.19240
B22     -0.30440  -0.38729   0.19597
B23     -0.08226   0.30330   0.19146
B24      0.40881   0.10433   0.19935
B25      0.06976   0.64781   0.53910
B26     -0.64584   0.43247   0.53859
B27     -0.43611  -0.08937   0.53810
B28     -0.64907  -0.07011   0.53216
B29     -0.42079   0.64781   0.53861
B30      0.06044   0.41969   0.52641
B31      0.73222  -0.01774  -0.13841
B32      0.03578  -0.23164  -0.13198
B33      0.25157  -0.73423  -0.13232
B34      0.03933  -0.71437  -0.14300
B35      0.25333  -0.02205  -0.13147
B36      0.72918  -0.24078  -0.13996
B37      0.21514   0.21805   0.30351
B38     -0.22434   0.01226   0.30970
B39      0.00154  -0.22724   0.30612
B40     -0.21746  -0.21519   0.30019
B41      0.00044   0.22991   0.30532
B42      0.22171  -0.00088   0.29670
B43     -0.11362   0.54479   0.63496
B44     -0.55914   0.33383   0.64188
B45     -0.33662   0.09109   0.63427
B46     -0.55088   0.11582   0.62743
B47     -0.33476   0.55020   0.64224
B48     -0.11780   0.31708   0.62492
B49      0.55958  -0.09680  -0.02575
B50      0.12358  -0.32541  -0.02625
B51      0.34940  -0.55958  -0.03302
B52      0.13512  -0.53328  -0.04709
B53      0.34462  -0.09616  -0.02115
B54      0.55355  -0.33147  -0.02780
O1      0.08543   0.70898   0.46767
O2      0.20115   0.77261   0.34587
O3      0.30262   0.91175   0.45705
O4      0.08818   0.39192   0.45292
O5      0.30092   0.39832   0.46466
O6      0.22247   0.42013   0.34083
O7      0.61797   0.70560   0.46601
O8      0.59853   0.79398   0.34384
O9      0.59954   0.90668   0.46182
O10      0.87573   0.11775   0.67165
O11      0.76233   0.05733   0.79393
O12      0.98602   0.24887   0.78319
O13      0.87475   0.74110   0.67403
O14      0.75563   0.71324   0.79171
O15      0.97752   0.73847   0.79497
O16      0.23818   0.10940   0.67635
O17      0.28336   0.02765   0.79332
O18      0.27519   0.23248   0.79441
O19      0.41389   0.36703   0.12478
O20      0.61887   0.58129   0.12901
O21      0.55246   0.45371   0.01157
O22      0.43577   0.08315   0.12395
O23      0.61820   0.03808   0.13634
O24      0.55671   0.08307   0.01132
O25      0.95408   0.37610   0.12311
O26      0.97214   0.59474   0.12474
O27      0.91850   0.46563   0.00717
O28     -0.14234  -0.07900   0.61251
O29      0.06739   0.12881   0.60816
O30      0.06371  -0.08132   0.60878
O31     -0.46656   0.25818   0.94890
O32     -0.26130   0.46811   0.93932
O33     -0.25585   0.26338   0.94650
O34      0.20694  -0.40514   0.27501
O35      0.40942  -0.19699   0.29286
O36      0.41802  -0.39983   0.28091
O37      0.44840   0.23646   0.22129
O38      0.28119   0.30165   0.24097
O39     -0.21750   0.22395   0.21191
O40     -0.33258  -0.00061   0.26589
O41     -0.21174  -0.43182   0.20463
O42      0.01280  -0.31443   0.25449
O43     -0.31939  -0.30887   0.25224
O44      0.01635   0.29844   0.23639
O45      0.30728  -0.00348   0.24056
O46      0.11126   0.55313   0.54970
O47     -0.01685   0.65485   0.59305
O48     -0.55768   0.56814   0.55597
O49     -0.64441   0.33296   0.58447
O50     -0.56917  -0.12461   0.55460
O51     -0.33557  -0.01155   0.59125
O52     -0.65355   0.02757   0.57811
O53     -0.32600   0.64150   0.58620
O54     -0.02460   0.31343   0.57471
O55      0.78573  -0.10257  -0.12732
O56      0.64079  -0.01677  -0.08582
O57      0.11699  -0.09628  -0.11081
O58      0.06046  -0.32561  -0.09496
O59      0.12131  -0.76222  -0.11379
O60      0.36120  -0.64119  -0.08845
O61      0.05107  -0.59778  -0.10975
O62      0.34605  -0.04951  -0.09557
O63      0.62072  -0.33081  -0.09475
O64      0.10990   0.22659   0.33837
O65      0.25034   0.12337   0.32734
O66     -0.17955  -0.07893   0.29552
O67     -0.12882   0.14252   0.33352
O68     -0.12374  -0.24802   0.32950
O69      0.12175  -0.11739   0.33221
O70     -0.21897   0.55313   0.66996
O71     -0.08950   0.44107   0.65578
O72     -0.56675   0.21392   0.66607
O73     -0.46026   0.45662   0.67230
O74     -0.45913   0.07997   0.65573
O75     -0.21513   0.19880   0.66029
O76      0.46912  -0.06570   0.01019
O77      0.56176  -0.21232  -0.00271
O78      0.11036  -0.44756  -0.00149
O79      0.22551  -0.20598   0.00586
O80      0.22215  -0.57583  -0.01967
O81      0.46136  -0.45592   0.00435
#
#_symmetry_space_group_name_H-M  R 3 M
#_symmetry_Int_Tables_number  160
#
#   Starting Wyckoff positions:
#
#    1     9b     0.2106   0.7894   0.4126
#    2     9b    -0.0790   0.0790   0.6165
#    3    18c     0.3857   0.3178   0.2051
#    4    18c     0.2325   0.2277   0.3028
#
#   Coordination Sequence :
#
# PCOD1501423 B2O3            R =  0.0058  160
#   4
#   9  9 18 18
#    3   6   6   8  10  12  20  22  22   0
#    3   4   6   6   8  12  14  22  28   0
#    3   5   8   9  10  15  19  21  24   0
#    3   5   7  10  13  15  17  19  23   0
#
#_framework_density   28.79
#
