data_PCOD1500179
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500179 R =  0.0022
Probable space group: P 63/M M C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   30
_cell_length_a         18.8728
_cell_length_b         18.8728
_cell_length_c         13.8941
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4285.80
_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      0.85574   0.00213  -0.01582
B2      0.00117   0.85629  -0.00603
B3      0.14582   0.14461  -0.00811
B4      0.14532   0.00015   0.50314
B5     -0.00134   0.14379   0.49472
B6      0.85528   0.85399   0.49391
B7      0.14732   0.00022  -0.00031
B8      0.00146   0.14561  -0.00302
B9      0.85789   0.85892  -0.01487
B10      0.85430  -0.00153   0.50461
B11      0.00074   0.85496   0.49114
B12      0.14370   0.14459   0.50073
B13      0.70895  -0.00258   0.00024
B14     -0.00063   0.71015  -0.00473
B15     -0.71443  -0.70721   0.01089
B16     -0.71015  -0.00028   0.50046
B17      0.00035  -0.71049   0.50178
B18      0.71087   0.70823   0.50065
B19     -0.70784  -0.00042   0.00217
B20      0.00084  -0.71008   0.00278
B21      0.71535   0.71166  -0.00186
B22      0.70860  -0.00275   0.49475
B23      0.00402   0.71159   0.49197
B24     -0.71180  -0.71003   0.49596
B25      0.72886   0.13286   0.40383
B26     -0.12999   0.59211   0.40081
B27     -0.58866  -0.72384   0.41568
B28     -0.72224  -0.13067   0.90371
B29      0.13138  -0.59020   0.90762
B30      0.58771   0.71827   0.91676
B31      0.13289   0.72145  -0.40910
B32      0.59818  -0.13114  -0.40184
B33     -0.72793  -0.59964  -0.39902
B34     -0.13515  -0.72383   0.08411
B35     -0.59121   0.13339   0.09614
B36      0.72479   0.59412   0.10038
B37     -0.72214  -0.13334  -0.40731
B38      0.13279  -0.58924  -0.40758
B39      0.59881   0.72484  -0.39462
B40      0.72034   0.13084   0.08911
B41     -0.13233   0.59127   0.08977
B42     -0.59717  -0.72561   0.10160
B43     -0.12756  -0.72200   0.39939
B44     -0.58873   0.13151   0.41038
B45      0.72405   0.58907   0.40823
B46      0.13281   0.72511   0.90254
B47      0.58632  -0.13764   0.91631
B48     -0.72301  -0.58889   0.91102
B49      0.63159   0.11524   0.25083
B50     -0.11388   0.51449   0.24553
B51     -0.51617  -0.63143   0.25722
B52     -0.63046  -0.12274  -0.25175
B53      0.11274  -0.51507  -0.25008
B54      0.51440   0.62808  -0.24215
B55      0.10925   0.62707  -0.25148
B56      0.51491  -0.12135  -0.24630
B57     -0.63031  -0.51676  -0.24870
B58     -0.11580  -0.63027   0.24200
B59     -0.51052   0.12040   0.25067
B60      0.63040   0.50984   0.25267
O1      0.78273   0.00138  -0.01361
O2      0.92752   0.07562  -0.01547
O3      0.85693  -0.06937  -0.00358
O4     -0.00191   0.78218  -0.00743
O5     -0.06881   0.86030  -0.01864
O6      0.07509   0.92732  -0.00003
O7      0.14710   0.07277  -0.00164
O8      0.07243   0.14297  -0.01193
O9      0.21737   0.21837  -0.00734
O10      0.14529   0.07279   0.50621
O11      0.21786   0.00064   0.49376
O12      0.07276  -0.07181   0.49309
O13      0.07063   0.14275   0.48968
O14     -0.07431   0.07150   0.49426
O15     -0.00020   0.21663   0.50423
O16      0.78245   0.78155   0.49348
O17      0.92773   0.85370   0.49911
O18      0.85582   0.92656   0.50401
O19      0.22023   0.00088  -0.00335
O20      0.00456   0.21929   0.00837
O21      0.78675   0.78539  -0.00625
O22      0.78072  -0.00397   0.49604
O23      0.00179   0.78300   0.49723
O24      0.21541   0.21761   0.49222
O25      0.70646   0.06394   0.03560
O26      0.63833  -0.06979  -0.03090
O27     -0.06552   0.64187   0.03459
O28      0.06430   0.70715  -0.04476
O29     -0.64699  -0.70601   0.04978
O30     -0.70724  -0.63774  -0.03005
O31     -0.63965   0.06316   0.46302
O32     -0.70936  -0.06631   0.54040
O33     -0.05702  -0.70402   0.44775
O34      0.06629  -0.64115   0.53768
O35      0.70628   0.63914   0.46211
O36      0.64617   0.70394   0.55078
O37     -0.64064   0.06374   0.04439
O38     -0.70301  -0.06357  -0.04010
O39     -0.06987  -0.71106   0.02809
O40      0.06469  -0.64147  -0.03748
O41      0.71056   0.65108   0.05693
O42      0.64452   0.70624  -0.03575
O43      0.70913   0.06555   0.45978
O44      0.64071  -0.06646   0.53665
O45     -0.06044   0.64374   0.45127
O46      0.06769   0.70743   0.53386
O47     -0.64128  -0.70839   0.46776
O48     -0.70878  -0.64222   0.53588
O49      0.67459   0.12827   0.33492
O50      0.80476   0.20184   0.40959
O51     -0.12717   0.54188   0.33139
O52     -0.19909   0.59822   0.41120
O53     -0.54238  -0.67033   0.34418
O54     -0.59430  -0.79913   0.42073
O55     -0.66917  -0.12560   0.83292
O56     -0.79817  -0.19926   0.91029
O57      0.20238  -0.59299   0.91542
O58      0.12270  -0.54584   0.83508
O59      0.59078   0.79224   0.92443
O60      0.54062   0.66416   0.84633
O61      0.12236   0.66621  -0.33845
O62      0.20362   0.79581  -0.41219
O63      0.55206  -0.12454  -0.32969
O64      0.60487  -0.20017  -0.40729
O65     -0.66995  -0.54902  -0.33405
O66     -0.79922  -0.59770  -0.40878
O67     -0.12415  -0.66942   0.15605
O68     -0.20680  -0.79736   0.07965
O69     -0.54050   0.13120   0.16538
O70     -0.60261   0.19964   0.09024
O71      0.67069   0.54189   0.16766
O72      0.79821   0.59723   0.08577
O73     -0.66657  -0.12489  -0.33820
O74      0.12388  -0.54438  -0.33565
O75      0.54951   0.67301  -0.32378
O76      0.66930   0.12098   0.16447
O77     -0.12489   0.54482   0.16059
O78     -0.54937  -0.67432   0.17388
O79     -0.12496  -0.67169   0.32649
O80     -0.54423   0.12565   0.33591
O81      0.67006   0.54047   0.33848
O82      0.12793   0.67221   0.83169
O83      0.54377  -0.12987   0.84090
O84     -0.67061  -0.54757   0.83660
O85      0.55692   0.11096   0.25162
O86     -0.10309   0.44784   0.24356
O87     -0.44799  -0.55514   0.25240
O88     -0.55421  -0.11478  -0.25037
O89      0.09912  -0.45016  -0.24923
O90      0.44516   0.55278  -0.24923
#
#_symmetry_space_group_name_H-M  P 63/M M C
#_symmetry_Int_Tables_number  194
#
#   Coordination Sequence :
#
# PCOD1500179 B2O3            R =  0.0022  194
#   4
#  12 12 24 12
#    3   6   9  13  20  33  51  70  91 114
#    3   6  10  15  24  39  54  70  91 114
#    3   6  10  17  27  39  54  73  92 112
#    3   6  11  18  27  38  53  68  88 112
#
#_framework_density   14.00
#
