data_PCOD1500107
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500107 R =  0.0026
Probable space group: R -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   27
_cell_length_a         16.0533
_cell_length_b         16.0533
_cell_length_c         18.5236
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4134.12
_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      0.57890  -0.00160   0.00027
B2     -0.00526   0.58145   0.00120
B3      0.41223   0.41790  -0.00067
B4      0.41091   0.00146   0.00135
B5     -0.00194   0.41244  -0.00306
B6      0.58169   0.58824  -0.00268
B7      0.25380   0.33437   0.33564
B8      0.66371   0.91287   0.33471
B9      0.08376   0.74489   0.33813
B10      0.08427   0.33597   0.33583
B11      0.66845   0.74453   0.33109
B12      0.25121   0.91799   0.33378
B13      0.92083   0.67215   0.67019
B14      0.32853   0.25194   0.66948
B15      0.74504   0.08062   0.66554
B16      0.74721   0.66527   0.66569
B17      0.33382   0.08400   0.67012
B18      0.91389   0.25280   0.66434
B19      0.41396   0.12632  -0.09800
B20     -0.12815   0.29004  -0.10141
B21     -0.29543  -0.41725  -0.09970
B22      0.12246   0.42141   0.09819
B23      0.28776  -0.12453   0.09953
B24     -0.42443  -0.29382   0.09784
B25     -0.41726  -0.12206   0.10160
B26      0.12320  -0.29616   0.09838
B27      0.29017   0.41922   0.09890
B28     -0.12708  -0.41742  -0.09910
B29     -0.29534   0.11993  -0.09863
B30      0.41827   0.29574  -0.09785
B31      0.09097   0.46135   0.23545
B32     -0.45685   0.62344   0.23190
B33     -0.62743  -0.08369   0.23297
B34     -0.20477   0.75326   0.43056
B35     -0.04204   0.20684   0.43025
B36     -0.74746   0.04122   0.43392
B37     -0.75451   0.20610   0.43360
B38     -0.21051   0.03886   0.43242
B39     -0.03624   0.75288   0.43603
B40     -0.46020  -0.08667   0.23725
B41     -0.62660   0.45552   0.23303
B42      0.08514   0.62653   0.23450
B43      0.75421  -0.20812  -0.43394
B44      0.21769  -0.04207  -0.43216
B45      0.03423  -0.75636  -0.43310
B46      0.46411   0.09625  -0.23265
B47      0.62275  -0.45676  -0.23441
B48     -0.08908  -0.62681  -0.23551
B49     -0.08352  -0.45596  -0.23361
B50      0.45314  -0.62388  -0.23267
B51      0.62347   0.07946  -0.23350
B52      0.20355  -0.75483  -0.43142
B53      0.04566  -0.20583  -0.42971
B54      0.75524  -0.03909  -0.43162
O1      0.49095  -0.00763  -0.00606
O2      0.59072  -0.06239   0.04571
O3      0.65482   0.06379  -0.04067
O4     -0.00649   0.49543   0.00055
O5      0.06046   0.65589   0.04305
O6     -0.06720   0.59398  -0.04246
O7      0.49340   0.50641  -0.00688
O8      0.33736   0.40688   0.04176
O9      0.40047   0.34379  -0.04432
O10      0.39856   0.06269  -0.04321
O11      0.33631  -0.06230   0.04404
O12     -0.06524   0.33799  -0.04611
O13      0.05947   0.40091   0.04196
O14      0.65657   0.59649  -0.04375
O15      0.59391   0.66193   0.04167
O16      0.17133   0.33968   0.34012
O17      0.26412   0.27044   0.37861
O18      0.32569   0.39476   0.28952
O19      0.66730   0.82942   0.33051
O20      0.72793   0.98722   0.37740
O21      0.59614   0.92197   0.29566
O22      0.16996   0.82951   0.33964
O23      0.01033   0.73265   0.38281
O24      0.07048   0.67409   0.29021
O25      0.07386   0.39812   0.29088
O26      0.00730   0.26771   0.37427
O27      0.60615   0.67007   0.28746
O28      0.73366   0.73586   0.37376
O29      0.32410   0.92940   0.28876
O30      0.26284   0.99233   0.37703
O31      0.83135   0.66268   0.66416
O32      0.93263   0.60771   0.71142
O33      0.99454   0.73629   0.62712
O34      0.33475   0.16982   0.66763
O35      0.39067   0.32760   0.71205
O36      0.26534   0.26063   0.62463
O37      0.82683   0.16919   0.66324
O38      0.67004   0.06653   0.70921
O39      0.73909   0.00664   0.62460
O40      0.73660   0.72721   0.62065
O41      0.67307   0.60256   0.70912
O42      0.27508   0.01093   0.62419
O43      0.39787   0.07453   0.71347
O44      0.98755   0.26170   0.62147
O45      0.92735   0.32673   0.70895
O46      0.41478   0.21037  -0.08302
O47      0.44416   0.11374  -0.16423
O48     -0.21026   0.20411  -0.08837
O49     -0.11258   0.33183  -0.16835
O50     -0.21171  -0.41801  -0.08689
O51     -0.33624  -0.43904  -0.16711
O52      0.20740   0.42232   0.08723
O53      0.09783   0.43560   0.16608
O54      0.20362  -0.20854   0.08626
O55      0.33040  -0.10935   0.16615
O56     -0.42034  -0.20741   0.08716
O57     -0.44092  -0.33313   0.16561
O58     -0.43540  -0.10280   0.17005
O59      0.10401  -0.33478   0.16640
O60      0.33059   0.43732   0.16639
O61     -0.10786  -0.43951  -0.16632
O62     -0.33589   0.09685  -0.16612
O63      0.43954   0.33313  -0.16634
O64      0.08979   0.54488   0.24814
O65     -0.54034   0.53822   0.24409
O66     -0.54410  -0.08507   0.24640
O67     -0.12147   0.75015   0.42143
O68     -0.22749   0.77244   0.49767
O69     -0.12747   0.12361   0.41811
O70     -0.00295   0.22649   0.49829
O71     -0.75056   0.12387   0.42130
O72     -0.76966  -0.00043   0.50108
O73     -0.77646   0.22448   0.50109
O74     -0.22715   0.00032   0.50053
O75      0.00373   0.77906   0.50342
O76      0.75263  -0.12489  -0.42052
O77      0.13529  -0.12763  -0.41828
O78      0.12088  -0.75124  -0.42035
O79      0.54554   0.09111  -0.24538
O80      0.53676  -0.53946  -0.24634
O81     -0.08363  -0.53993  -0.24744
#
#_symmetry_space_group_name_H-M  R -3 M
#_symmetry_Int_Tables_number  166
#
#   Coordination Sequence :
#
# PCOD1500107 B2O3            R =  0.0026  166
#   2
#  18 36
#    3   6  10  16  26  36  50  72  89 102
#    3   6  10  16  26  38  51  66  86 109
#
#_framework_density   13.06
#
