data_PCOD1501713
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501713 R =  0.0057
Probable space group: P 63/M C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   32
_cell_length_a         14.4614
_cell_length_b         14.4614
_cell_length_c         15.2320
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2758.73
_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      0.32694   0.65765   0.23963
B2      0.67324   0.33589   0.73540
B3      0.67584   0.34351   0.24892
B4      0.33885   0.67185   0.76577
B5      0.16489   0.47857   0.24875
B6     -0.49123  -0.32436   0.24225
B7      0.30932  -0.17994   0.25253
B8     -0.17302  -0.47825  -0.25003
B9      0.49779   0.31813  -0.25103
B10     -0.31320   0.17601  -0.25379
B11      0.49990   0.18431   0.24962
B12     -0.31147  -0.48280   0.24852
B13     -0.16827   0.31468   0.25369
B14     -0.47850  -0.17037  -0.25365
B15      0.31968   0.49162  -0.24047
B16      0.17221  -0.32137  -0.25010
B17     -0.41809   0.09503  -0.11260
B18     -0.10694  -0.50693  -0.11183
B19      0.52976   0.41780  -0.10632
B20      0.41414  -0.09403   0.38911
B21      0.10203   0.51409   0.39181
B22     -0.51618  -0.41816   0.38760
B23      0.09624  -0.41846   0.60887
B24     -0.50714  -0.09461   0.61126
B25      0.41422   0.52062   0.61270
B26     -0.10552   0.41576   0.11224
B27      0.52232   0.09448   0.11747
B28     -0.42654  -0.52333   0.11614
B29      0.41539  -0.10180   0.11566
B30      0.08504   0.50663   0.11170
B31     -0.51898  -0.42342   0.10506
B32     -0.41803   0.09634   0.60718
B33     -0.09174  -0.51853   0.61230
B34      0.50965   0.42403   0.61261
B35     -0.08750   0.41894   0.38689
B36      0.52776   0.09543   0.38774
B37     -0.42694  -0.52408   0.38860
B38      0.08831  -0.41733  -0.11004
B39     -0.51271  -0.09644  -0.11456
B40      0.43046   0.51078  -0.11016
B41      0.68487   0.08241   0.33690
B42     -0.09866   0.57630   0.33151
B43     -0.58954  -0.67949   0.33633
B44     -0.67771  -0.10003   0.83009
B45      0.09612  -0.57201   0.83916
B46      0.58179   0.67688   0.82770
B47      0.09492   0.67129   0.16660
B48      0.57200  -0.10959   0.17127
B49     -0.67501  -0.56578   0.17098
B50     -0.09545  -0.68132  -0.33123
B51     -0.57674   0.09770  -0.33345
B52      0.67581   0.57775  -0.33396
B53     -0.67322  -0.09702  -0.33395
B54      0.09921  -0.57667  -0.32469
B55      0.57768   0.68023  -0.33348
B56      0.67968   0.08478   0.17058
B57     -0.10307   0.57895   0.16947
B58     -0.58400  -0.67715   0.17457
B59     -0.10356  -0.66562   0.83043
B60     -0.57811   0.09506   0.83303
B61      0.68268   0.57723   0.82785
B62      0.09940   0.67115   0.33127
B63      0.57046  -0.10863   0.33811
B64     -0.67978  -0.56792   0.33598
O1      0.27120   0.54838   0.23428
O2      0.27483   0.71286   0.25811
O3      0.43632   0.71040   0.23982
O4      0.56362   0.27638   0.73558
O5      0.73084   0.28494   0.74776
O6      0.72132   0.44505   0.74105
O7      0.56641   0.29307   0.25242
O8      0.72750   0.28821   0.26792
O9      0.73211   0.45241   0.23911
O10      0.28566   0.56298   0.77701
O11      0.28108   0.72286   0.75500
O12      0.44522   0.72338   0.74405
O13      0.12664   0.45752   0.33310
O14      0.09521   0.44934   0.17937
O15     -0.46185  -0.34721   0.32121
O16     -0.45695  -0.34560   0.16486
O17      0.33609  -0.11906   0.32728
O18      0.33087  -0.13159   0.17183
O19     -0.13337  -0.44798  -0.16639
O20     -0.10377  -0.46883  -0.31544
O21      0.47847   0.33805  -0.16702
O22      0.46212   0.35015  -0.32154
O23     -0.34190   0.11998  -0.17653
O24     -0.33755   0.12348  -0.33275
O25      0.47254   0.13337   0.17011
O26      0.48082   0.12736   0.32566
O27     -0.35053  -0.45796   0.17583
O28     -0.34390  -0.47229   0.33052
O29     -0.12919   0.33378   0.16970
O30     -0.10041   0.34492   0.32432
O31     -0.45530  -0.11818  -0.17461
O32     -0.44627  -0.11433  -0.33084
O33      0.35414   0.45415  -0.17269
O34      0.33434   0.47243  -0.32600
O35      0.11427  -0.34141  -0.17432
O36      0.12377  -0.33846  -0.33041
O37     -0.45739  -0.00137  -0.07001
O38     -0.48525   0.13632  -0.11921
O39     -0.00953  -0.45643  -0.07008
O40     -0.14962  -0.61407  -0.12869
O41      0.47188   0.45708  -0.06526
O42      0.63655   0.48935  -0.11830
O43      0.46005   0.00270   0.43174
O44      0.47618  -0.14133   0.38199
O45      0.00549   0.46226   0.43501
O46      0.14376   0.62186   0.37808
O47     -0.46590  -0.46547   0.42908
O48     -0.62592  -0.47524   0.38368
O49      0.00045  -0.45744   0.56491
O50      0.13342  -0.48800   0.62317
O51     -0.45763  -0.00020   0.56508
O52     -0.61435  -0.13661   0.62753
O53      0.44829   0.45874   0.57080
O54      0.48550   0.62810   0.61809
O55     -0.01065   0.45647   0.06700
O56     -0.14578   0.48265   0.12667
O57      0.46019  -0.00260   0.07731
O58      0.62930   0.13150   0.12898
O59     -0.47555  -0.47971   0.06771
O60     -0.48611  -0.63071   0.13370
O61      0.47829  -0.14767   0.12521
O62      0.13263   0.61565   0.11985
O63     -0.62735  -0.47605   0.11921
O64     -0.48380   0.13859   0.61893
O65     -0.12871  -0.62652   0.61590
O66      0.61873   0.48921   0.61440
O67     -0.13500   0.47930   0.37214
O68      0.63437   0.12721   0.38156
O69     -0.49412  -0.63212   0.38069
O70      0.13571  -0.47940  -0.11262
O71     -0.62046  -0.13898  -0.12725
O72      0.49267   0.61939  -0.12114
O73      0.72026   0.11824   0.25344
O74      0.66227  -0.01774   0.36320
O75     -0.14066   0.58076   0.25195
O76      0.00138   0.65725   0.35442
O77     -0.59420  -0.72353   0.25532
O78     -0.66517  -0.65209   0.35693
O79     -0.66337  -0.00242   0.85547
O80     -0.71652  -0.13592   0.74735
O81     -0.00650  -0.65095   0.85725
O82      0.13978  -0.56746   0.75831
O83      0.66707   0.66210   0.84262
O84      0.57161   0.71639   0.74857
O85     -0.00308   0.65906   0.14596
O86      0.13700   0.70840   0.24850
O87      0.65880  -0.01498   0.14543
O88      0.56757  -0.14669   0.25493
O89     -0.65689  -0.64759   0.15016
O90     -0.71264  -0.56165   0.25280
O91      0.00469  -0.66750  -0.34461
O92     -0.14194  -0.71228  -0.24991
O93     -0.65976   0.00021  -0.35917
O94     -0.57432   0.13383  -0.24984
O95      0.66169   0.66341  -0.34917
O96      0.71456   0.56707  -0.25488
#
#_symmetry_space_group_name_H-M  P 63/M C M
#_symmetry_Int_Tables_number  193
#
#   Starting Wyckoff positions:
#
#    1     4c     0.3333   0.6667   0.2500
#    2    12j     0.1731   0.4879   0.2500
#    3    24l    -0.4155   0.1078  -0.1101
#    4    24l     0.6760   0.1007   0.3384
#
#   Coordination Sequence :
#
# PCOD1501713 B2O3            R =  0.0057  193
#   4
#   4 12 24 24
#    3   6  12   9   3   6  12  24  18   0
#    3   6   7   9   8   6  12  14  18   0
#    3   5   5   6  12  14   8   6  12   0
#    3   4   3   3   6  12  14   8   6   0
#
#_framework_density   23.20
#
