data_PCOD1501417
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501417 R =  0.0037
Probable space group: R 3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   27
_cell_length_a         13.0895
_cell_length_b         13.0895
_cell_length_c         17.5601
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2605.58
_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      0.42292   0.38431   0.69469
B2      0.62001   0.04706   0.69292
B3      0.95362   0.56069   0.69392
B4      0.61041   0.56892   0.69458
B5      0.95083   0.37381   0.69031
B6      0.42267   0.03892   0.69023
B7      0.09413   0.72147   0.02917
B8      0.29854   0.39067   0.02632
B9      0.61399   0.90793   0.02654
B10      0.27957   0.90583   0.02935
B11      0.61910   0.71936   0.02619
B12      0.10447   0.38948   0.02544
B13      0.76653   0.03673   0.35682
B14      0.95464   0.71302   0.35564
B15      0.27353   0.22583   0.35569
B16      0.95228   0.22626   0.35668
B17      0.28470   0.04442   0.35329
B18      0.77118   0.71787   0.35855
B19      0.66033   0.13773   0.82199
B20     -0.14626   0.50853   0.82114
B21     -0.53276  -0.67817   0.81986
B22     -0.14186  -0.67882   0.82082
B23     -0.53334   0.13199   0.82142
B24      0.66273   0.50727   0.81728
B25      0.34026   0.48462   1.15384
B26     -0.47802   0.85619   1.15763
B27     -0.85614  -0.32787   1.16139
B28     -0.46744  -0.32504   1.15975
B29     -0.85290   0.48150   1.15394
B30      0.32732   0.85952   1.16105
B31      1.00122  -0.18971   0.48616
B32      0.19179   0.18958   0.48897
B33     -0.18941  -1.00475   0.49137
B34      0.18966  -1.00175   0.48458
B35     -0.19213  -0.19534   0.49092
B36      0.99978   0.18363   0.49107
B37      0.34206   0.48042  -0.10203
B38     -0.48005  -0.14578  -0.09844
B39      0.13958  -0.32791  -0.09979
B40     -0.46517  -0.33173  -0.10205
B41      0.14978   0.48325  -0.10032
B42      0.33037  -0.14180  -0.10035
B43      0.01199   0.80657   0.22687
B44     -0.82650   0.16981   0.22703
B45     -0.20355  -0.00566   0.22497
B46     -0.80047  -0.00574   0.22067
B47     -0.17047   0.82709   0.23422
B48     -0.00940   0.18269   0.22716
B49      0.67036   0.14531  -0.43273
B50     -0.15526  -0.48805  -0.43215
B51      0.47478  -0.66266  -0.43459
B52     -0.14032  -0.66930  -0.44348
B53      0.47403   0.14377  -0.42965
B54      0.65943  -0.47445  -0.43763
O1      0.49005   0.50461   0.70245
O2      0.40141   0.31273   0.75680
O3      0.40379   0.33647   0.62306
O4      0.49996  -0.00293   0.68653
O5      0.67102   0.07406   0.76366
O6      0.68868   0.09275   0.62924
O7      1.00812   0.49437   0.69655
O8      0.91035   0.58031   0.76008
O9      0.91566   0.58126   0.62589
O10      0.67990   0.57870   0.75588
O11      0.65927   0.59106   0.62321
O12      0.90324   0.30587   0.75415
O13      0.91744   0.32377   0.61956
O14      0.40009   0.07297   0.75907
O15      0.39288   0.07333   0.62402
O16      0.15857   0.84240   0.02818
O17      0.06960   0.66129  -0.03865
O18      0.08304   0.66155   0.09542
O19      0.17846   0.34376   0.03028
O20      0.35184   0.41607  -0.04384
O21      0.36403   0.43789   0.09102
O22      0.66640   0.83956   0.02425
O23      0.57773   0.93287  -0.04069
O24      0.57325   0.92481   0.09458
O25      0.34336   0.92335  -0.03621
O26      0.33685   0.92487   0.09776
O27      0.59315   0.65677  -0.04070
O28      0.58102   0.66100   0.09426
O29      0.07392   0.41232  -0.04459
O30      0.08113   0.43503   0.08906
O31      0.83157   0.15747   0.35147
O32      0.73412  -0.03023   0.29178
O33      0.74645  -0.01393   0.42746
O34      0.83402   0.66005   0.35264
O35      1.02042   0.74974   0.29005
O36      1.01025   0.75107   0.42461
O37      0.33364   0.16495   0.35491
O38      0.24119   0.25283   0.42374
O39      0.22692   0.23985   0.28917
O40      1.00665   0.24461   0.42602
O41      1.01713   0.25226   0.29086
O42      0.25586  -0.01284   0.28471
O43      0.23891  -0.01650   0.41973
O44      0.75635   0.76918   0.29435
O45      0.74326   0.74460   0.42827
O46      0.55064   0.10812   0.84885
O47      0.76099   0.22783   0.85342
O48     -0.24304   0.50766   0.85183
O49     -0.10991   0.43243   0.84597
O50     -0.54344  -0.77777   0.85328
O51     -0.44853  -0.56831   0.84417
O52      0.22599   0.44666   1.17502
O53      0.43165   0.58095   1.18847
O54     -0.57885   0.84933   1.18600
O55     -0.43652   0.78581   1.18524
O56     -0.84878  -0.42243   1.18832
O57     -0.78251  -0.21708   1.18986
O58      0.89326  -0.21859   0.51638
O59      1.10075  -0.09981   0.51934
O60      0.10024   0.19465   0.52326
O61      0.22229   0.10835   0.51214
O62     -0.20291  -1.10623   0.52398
O63     -0.10859  -0.89641   0.51992
O64      0.23399   0.45942  -0.12721
O65      0.44244   0.57013  -0.13418
O66     -0.44314  -0.22146  -0.12276
O67     -0.57597  -0.14714  -0.13096
O68      0.21882  -0.21776  -0.12677
O69      0.13931  -0.42508  -0.12904
O70     -0.09633   0.79029   0.20673
O71      0.11080   0.89137   0.19047
O72     -0.78443   0.10128   0.19723
O73     -0.92270   0.16769   0.19429
O74     -0.12523   0.10990   0.20758
O75     -0.18662  -0.09238   0.19376
O76      0.55862   0.11839  -0.45329
O77      0.76583   0.22969  -0.47209
O78     -0.12550  -0.56296  -0.46773
O79     -0.23740  -0.46477  -0.46342
O80      0.55409  -0.55818  -0.46837
O81      0.46467  -0.76568  -0.46139
#
#_symmetry_space_group_name_H-M  R 3 M
#_symmetry_Int_Tables_number  160
#
#   Starting Wyckoff positions:
#
#    1    18c     0.4370   0.3847   0.6887
#    2    18c     0.6534   0.1359   0.8305
#    3    18c     0.3332   0.4774  -0.1057
#
#   Coordination Sequence :
#
# PCOD1501417 B2O3            R =  0.0037  160
#   2
#  18 36
#    3   4   5   4   1   0   0   0   0   0
#    3   5   5   3   1   0   0   0   0   0
#
#_framework_density   20.72
#
