data_PCOD1501416
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501416 R =  0.0058
Probable space group: R 3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   36
_cell_length_a         16.5725
_cell_length_b         16.5725
_cell_length_c         12.5270
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2979.60
_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      0.56189   0.98948   0.35825
B2      0.01269   0.58621   0.33754
B3      0.42602   0.42204   0.32730
B4      0.00802   0.43252   0.34339
B5      0.41440   0.98737   0.35152
B6      0.56883   0.57329   0.33167
B7      0.24474   0.32555   0.67218
B8     -0.32516   0.91360   0.67245
B9      0.08798   0.76296   0.68070
B10     -0.32740   0.76368   0.68118
B11      0.09577   0.31957   0.67937
B12      0.23435   0.90872   0.67724
B13      0.90400   0.66399   0.01424
B14      0.34352   0.24756   0.01469
B15      0.75807   0.09747   0.01518
B16      0.33670   0.09815   0.00947
B17      0.74965   0.66083   0.01331
B18      0.90823   0.24108   0.01270
B19      0.52570   0.84157   0.25529
B20     -0.83744  -0.31171   0.24565
B21      0.30324  -0.54981   0.24280
B22     -0.84516  -0.53990   0.25187
B23      0.30968   0.84152   0.25370
B24      0.53744  -0.30502   0.24787
B25      0.20435   1.17633   0.57560
B26     -1.18131   0.02935   0.57535
B27     -0.02665  -0.20270   0.58541
B28     -1.18036  -0.20597   0.58630
B29     -0.02339   1.17624   0.57840
B30      0.20458   0.02511   0.58424
B31      0.88575   0.52039  -0.07626
B32     -0.51205  -0.63621  -0.07763
B33      0.63687  -0.87569  -0.07916
B34     -0.51864  -0.87974  -0.08752
B35      0.63633   0.51593  -0.07519
B36      0.87744  -0.63814  -0.08093
B37      0.13803   0.41972   0.51480
B38     -0.42337  -0.29032   0.51983
B39      0.28441  -0.14100   0.51206
B40     -0.42691  -0.14348   0.51176
B41      0.28726   0.42196   0.50617
B42      0.13840  -0.28316   0.51464
B43     -0.20135   0.76062   0.85215
B44     -0.76319   0.04784   0.84739
B45     -0.05203   0.19069   0.84526
B46     -0.75820   0.19813   0.84772
B47     -0.05097   0.76442   0.85789
B48     -0.19975   0.04322   0.85048
B49      0.46321   0.08761   0.18647
B50     -0.08903  -0.61276   0.18203
B51      0.61929  -0.47006   0.16635
B52     -0.07964  -0.45888   0.17080
B53      0.61126   0.08809   0.19491
B54      0.47825  -0.61809   0.16215
B55      0.06429  -0.20597   0.42473
B56      0.21677   0.27582   0.41804
B57     -0.28136  -0.06543   0.41908
B58      0.21704  -0.05805   0.42241
B59     -0.27699  -0.21724   0.42611
B60      0.06371   0.27831   0.41883
B61     -0.27504   0.11588   0.75756
B62     -0.12065   0.61413   0.76933
B63     -0.61285   0.27194   0.76214
B64     -0.12490   0.26896   0.75735
B65     -0.61565   0.11401   0.75802
B66     -0.27484   0.61182   0.76472
B67      0.39784  -0.54058   0.08145
B68      0.54093  -0.05744   0.09778
B69      0.06590  -0.39493   0.07727
B70      0.54338  -0.38960   0.08329
B71      0.05771  -0.54769   0.08792
B72      0.38942  -0.05623   0.09131
O1      0.48857   0.99199   0.40600
O2      0.55495   0.90508   0.33703
O3      0.62130   1.06528   0.29773
O4      0.00958   0.51001   0.38500
O5     -0.05814   0.57690   0.27251
O6      0.09818   0.66508   0.32559
O7      0.49605   0.49720   0.37990
O8      0.34144   0.41688   0.31502
O9      0.44739   0.36633   0.26629
O10     -0.06874   0.37310   0.28427
O11      0.08956   0.43115   0.33181
O12      0.33605   0.90159   0.33895
O13      0.42696   1.05971   0.28725
O14      0.56648   0.65458   0.32276
O15      0.62932   0.55861   0.27092
O16      0.17242   0.32406   0.72758
O17      0.30015   0.40096   0.60887
O18      0.24277   0.24303   0.65375
O19     -0.31760   0.84437   0.72349
O20     -0.40467   0.88848   0.61493
O21     -0.24705   0.99836   0.65469
O22      0.16291   0.83549   0.73058
O23      0.00813   0.76680   0.66548
O24      0.10412   0.70493   0.61697
O25     -0.40669   0.70369   0.62625
O26     -0.24851   0.75814   0.66264
O27      0.10815   0.39362   0.61811
O28      0.01760   0.23469   0.66342
O29      0.23136   0.98977   0.66727
O30      0.29301   0.89425   0.61336
O31      0.82545   0.66007   0.05573
O32      0.90829   0.58378   0.00461
O33      0.96508   0.74262  -0.04133
O34      0.34833   0.17571   0.06266
O35      0.42347   0.33208   0.00313
O36      0.26732   0.22532  -0.04822
O37      0.83547   0.16762   0.06460
O38      0.68030   0.10554   0.00230
O39      0.76872   0.03486  -0.04638
O40      0.41328   0.08950  -0.01062
O41      0.25627   0.04370  -0.04673
O42      0.66684   0.57813   0.00799
O43      0.76060   0.73458  -0.04744
O44      0.90354   0.32054  -0.00412
O45      0.96494   0.22390  -0.05175
O46      0.50356   0.75185   0.27846
O47      0.54275   0.87113   0.15124
O48     -0.86472  -0.32966   0.14088
O49     -0.74527  -0.25272   0.26931
O50      0.32168  -0.55079   0.13620
O51      0.24402  -0.51919   0.27526
O52     -0.87342  -0.54874   0.14756
O53      0.31946   0.87587   0.15191
O54      0.54784  -0.31755   0.14153
O55      0.17143   1.08494   0.60259
O56      0.21835   1.20403   0.47084
O57     -1.20932   0.00809   0.47120
O58     -1.08852   0.08468   0.59796
O59     -0.01037  -0.21392   0.48065
O60     -0.08932  -0.17521   0.61304
O61     -1.20209  -0.21125   0.47987
O62     -0.00774   1.20805   0.47532
O63      0.23001   0.01692   0.48227
O64      0.85585   0.42888  -0.05279
O65      0.89376   0.54898  -0.18024
O66     -0.41951  -0.57752  -0.05562
O67     -0.54128  -0.65735  -0.18141
O68      0.57137  -0.85051  -0.05723
O69      0.65319  -0.88849  -0.18330
O70     -0.54315  -0.88923  -0.19324
O71      0.64917   0.54800  -0.17804
O72      0.87956  -0.65769  -0.18695
O73      0.23175   0.46109   0.49338
O74      0.07944   0.36737   0.43330
O75     -0.46367  -0.23747   0.49483
O76     -0.36348  -0.29274   0.44571
O77      0.23355  -0.23638   0.50173
O78      0.28099  -0.08764   0.42981
O79     -0.37091  -0.08282   0.43369
O80      0.28961   0.36551   0.42725
O81      0.08678  -0.27489   0.43402
O82     -0.10572   0.80467   0.84667
O83     -0.25133   0.70386   0.76839
O84     -0.79896   0.10490   0.82313
O85     -0.70517   0.04162   0.77323
O86     -0.10532   0.09565   0.83255
O87     -0.05479   0.24817   0.76814
O88     -0.70097   0.25976   0.77096
O89     -0.05437   0.70671   0.77689
O90     -0.25540   0.04503   0.77031
O91      0.55865   0.13001   0.17783
O92      0.41000   0.03474   0.10174
O93     -0.12456  -0.55456   0.16492
O94     -0.03359  -0.61600   0.10213
O95      0.57300  -0.56413   0.14652
O96      0.61213  -0.41251   0.09256
O97     -0.02235  -0.40805   0.08812
O98      0.61207   0.03192   0.11452
O99      0.42209  -0.60844   0.08857
O100      0.12936  -0.12031   0.38573
O101      0.13344   0.26397   0.38144
O102     -0.26947  -0.13745   0.38412
O103     -0.20852   0.20056   0.71761
O104     -0.20860   0.58942   0.73527
O105     -0.60351   0.19865   0.72685
O106      0.45970  -0.45479   0.03997
O107      0.45856  -0.07208   0.05501
O108      0.07571  -0.46681   0.03741
#
#_symmetry_space_group_name_H-M  R 3 M
#_symmetry_Int_Tables_number  160
#
#   Starting Wyckoff positions:
#
#    1    18c     0.5612   0.9921   0.3378
#    2    18c     0.5134   0.8310   0.2588
#    3    18c     0.1403   0.4267   0.4998
#    4    18c     0.0627  -0.2204   0.4316
#
#   Coordination Sequence :
#
# PCOD1501416 B2O3            R =  0.0058  160
#   3
#  36 18 18
#    3   4   4   5   5   2   0   0   0   0
#    3   5   5   3   3   3   1   0   0   0
#    3   3   2   3   5   5   2   0   0   0
#
#_framework_density   24.16
#
