data_PCOD1500289
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500289 R =  0.0045
Probable space group: I -4 M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   24
_cell_length_a         15.0433
_cell_length_b         15.0433
_cell_length_c         16.6706
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3772.56
_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      0.58981   0.58737   0.00023
B2      0.41359   0.41197   0.00268
B3      0.59044   0.41096   0.00387
B4      0.41300   0.58871  -0.00076
B5      0.08590   0.09045   0.49227
B6      0.90672   0.90906   0.49606
B7      0.08314   0.91374   0.50271
B8      0.90987   0.08517   0.48383
B9      0.71461   0.71979  -0.00314
B10     -0.71482  -0.71723  -0.00341
B11      0.71792  -0.71929  -0.00091
B12     -0.71450   0.71898  -0.00300
B13      1.21511   1.21880   0.49729
B14     -0.21893  -0.22312   0.49687
B15      1.20846  -0.21814   0.49489
B16     -0.22113   1.20897   0.50628
B17      0.65767  -0.83986   0.10178
B18     -0.65846   0.83708   0.10360
B19     -0.83900  -0.65755  -0.10369
B20      0.83472   0.65693  -0.10394
B21      0.66074   0.83883   0.10440
B22     -0.65690  -0.84157   0.09737
B23     -0.83971   0.66020  -0.10223
B24      0.83989  -0.65577  -0.10080
B25      1.15380  -0.33554   0.60409
B26     -0.15918   1.33150   0.60630
B27     -0.33918  -0.16182   0.39716
B28      1.33960   1.15281   0.40201
B29      1.15651   1.33775   0.60276
B30     -0.15569  -0.34459   0.59748
B31     -0.34017   1.15356   0.40073
B32      1.33692  -0.15865   0.40090
B33     -0.29307  -0.00354   0.33300
B34      0.29509  -0.00179   0.32995
B35      0.00021   0.28718  -0.32832
B36     -0.00441  -0.29364  -0.32704
B37      0.20024   0.50197   0.82838
B38      0.79096   0.49964   0.82854
B39      0.50030   0.80345   0.17141
B40      0.49952   0.20149   0.16946
B41     -0.30297  -0.00004   0.16880
B42      0.30762   0.00017   0.16591
B43     -0.00012   0.29905  -0.16585
B44     -0.00216  -0.30174  -0.16275
B45      0.18809   0.50179   0.66453
B46      0.80563   0.49612   0.66517
B47      0.49670   0.81067   0.33413
B48      0.49970   0.18985   0.33343
O1      0.61353   0.49918   0.00094
O2      0.50163   0.61091  -0.00112
O3      0.65402   0.65188   0.00208
O4      0.50189   0.38875   0.00374
O5      0.39030   0.50027   0.00133
O6      0.34945   0.34749  -0.00241
O7      0.65431   0.34607   0.00091
O8      0.34874   0.65325  -0.00116
O9     -0.00254   0.11090   0.48384
O10      0.10698   0.00195   0.49988
O11      0.14979   0.15505   0.49623
O12      0.99528   0.88868   0.50349
O13      0.88609   0.99699   0.48465
O14      0.84256   0.84437   0.49802
O15      0.14724   0.84951   0.49548
O16      0.84574   0.14732   0.50075
O17      0.78874   0.70861  -0.05013
O18      0.70539   0.79219   0.04617
O19     -0.78889  -0.70564  -0.05025
O20     -0.70435  -0.79147   0.04355
O21      0.70749  -0.79229   0.04766
O22      0.79227  -0.70626  -0.04717
O23     -0.70621   0.79062   0.04740
O24     -0.78993   0.70754  -0.04806
O25      1.29129   1.20497   0.45374
O26      1.20505   1.29074   0.54724
O27     -0.29394  -0.21447   0.45063
O28     -0.20510  -0.29755   0.54275
O29      1.20034  -0.28654   0.54886
O30      1.28656  -0.20751   0.45353
O31     -0.20878   1.28343   0.55252
O32     -0.29339   1.20179   0.45642
O33      0.57842  -0.80600   0.12877
O34      0.68582  -0.92173   0.12775
O35     -0.57671   0.80617   0.12740
O36     -0.68550   0.92034   0.12660
O37     -0.92101  -0.68809  -0.12666
O38     -0.80764  -0.57863  -0.13371
O39      0.79792   0.57944  -0.13197
O40      0.92102   0.67769  -0.12242
O41      0.58058   0.80847   0.13277
O42      0.69121   0.92047   0.12865
O43     -0.57915  -0.80905   0.12882
O44     -0.68901  -0.92170   0.12384
O45     -0.81099   0.57867  -0.12825
O46     -0.92205   0.69082  -0.12407
O47      0.80545  -0.57794  -0.13026
O48      0.92123  -0.68512  -0.12705
O49      1.07419  -0.30409   0.63233
O50      1.17998  -0.42072   0.62171
O51     -0.07880   1.29919   0.63197
O52     -0.18524   1.41569   0.62731
O53     -0.30076  -0.08467   0.37012
O54     -0.42450  -0.18263   0.37503
O55      1.30400   1.07492   0.37372
O56      1.42059   1.18084   0.37384
O57      1.18283   1.42118   0.62616
O58      1.07886   1.30295   0.63254
O59     -0.08326  -0.30537   0.63290
O60     -0.18400  -0.42634   0.62301
O61     -0.30849   1.07232   0.37661
O62     -0.42140   1.18254   0.37419
O63      1.30258  -0.08242   0.36807
O64      1.41779  -0.18983   0.37543
O65     -0.29446   0.00075   0.25074
O66      0.30085   0.00156   0.24793
O67     -0.00025   0.27949  -0.24629
O68     -0.00416  -0.29353  -0.24468
O69      0.19749   0.50527   0.74625
O70      0.79036   0.49896   0.74625
O71      0.49628   0.81980   0.25226
O72      0.49962   0.20122   0.25177
#
#_symmetry_space_group_name_H-M  I -4 M 2
#_symmetry_Int_Tables_number  119
#
#   Coordination Sequence :
#
# PCOD1500289 B2O3            R =  0.0045  119
#   5
#   8  8 16  8  8
#    3   5   9  14  22  30  40  62  89 115
#    3   6  11  15  22  32  50  69  83 110
#    3   6  11  15  22  33  49  71  84 109
#    3   6  10  15  25  34  49  73  88 102
#    3   6  10  17  23  34  50  72  88 108
#
#_framework_density   12.72
#
