data_PCOD1500156
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500156 R =  0.0047
Probable space group: P 6/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   24
_cell_length_a         19.2583
_cell_length_b         19.2583
_cell_length_c         15.0690
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4840.07
_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      0.52572   0.18964   0.20619
B2      0.80531   0.32876   0.20158
B3      0.66798   0.47224   0.19614
B4      0.47247   0.80815   0.20197
B5      0.19321   0.66726   0.19966
B6      0.33493   0.52630   0.20219
B7      0.18801   0.51757   0.78879
B8      0.32829   0.80654   0.80164
B9      0.46628   0.66969   0.80573
B10      0.80963   0.47222   0.80472
B11      0.66745   0.19379   0.80446
B12      0.52307   0.33070   0.80005
B13      0.46979   0.81141   0.79676
B14      0.19299   0.65992   0.80595
B15      0.32840   0.52327   0.80151
B16      0.52561   0.19309   0.79987
B17      0.81017   0.33229   0.79697
B18      0.66750   0.47066   0.80796
B19      0.80779   0.47054   0.19274
B20      0.66419   0.18891   0.20536
B21      0.52697   0.33140   0.19661
B22      0.19498   0.52706   0.19986
B23      0.33195   0.80943   0.19840
B24      0.47406   0.66861   0.20248
B25      0.66259   0.08035   0.08614
B26     -0.08048   0.59004   0.08673
B27     -0.57811  -0.65842   0.08320
B28     -0.67339  -0.07926   0.08920
B29      0.08001  -0.57476   0.08471
B30      0.57828   0.65895   0.08854
B31      0.08097   0.66216  -0.08409
B32      0.58187  -0.08311  -0.08589
B33     -0.67244  -0.59024  -0.08812
B34     -0.07908  -0.66620  -0.08867
B35     -0.57849   0.07979  -0.08418
B36      0.65468   0.57938  -0.09227
B37     -0.66741  -0.07852  -0.08816
B38      0.08049  -0.58734  -0.09104
B39      0.57292   0.65682  -0.08872
B40      0.66181   0.07622  -0.09059
B41     -0.07935   0.59083  -0.08809
B42     -0.58775  -0.66566  -0.09224
B43     -0.07955  -0.65707   0.08751
B44     -0.58554   0.07901   0.09294
B45      0.65508   0.57685   0.08489
B46      0.07967   0.66730   0.09129
B47      0.58239  -0.07929   0.09075
B48     -0.66209  -0.58241   0.08726
O1      0.59364   0.18650   0.22656
O2      0.52646   0.26112   0.21373
O3      0.46757   0.12994   0.15501
O4      0.80955   0.40166   0.21155
O5      0.73496   0.25923   0.21909
O6      0.86275   0.32533   0.15076
O7      0.73870   0.47252   0.20918
O8      0.59642   0.40291   0.20985
O9      0.66866   0.53199   0.14574
O10      0.40382   0.81223   0.21189
O11      0.47095   0.73724   0.21802
O12      0.53510   0.86666   0.15421
O13      0.19325   0.59675   0.21308
O14      0.26212   0.73888   0.21439
O15      0.13159   0.66639   0.15299
O16      0.26458   0.52627   0.21734
O17      0.40648   0.59555   0.21668
O18      0.33372   0.46873   0.14746
O19      0.19083   0.59007   0.78207
O20      0.25715   0.51538   0.77256
O21      0.13154   0.45978   0.84321
O22      0.40178   0.81551   0.78062
O23      0.26124   0.73233   0.79233
O24      0.32504   0.86326   0.85378
O25      0.46692   0.73929   0.78438
O26      0.39610   0.59763   0.79992
O27      0.53006   0.67333   0.85060
O28      0.81311   0.40441   0.78483
O29      0.73804   0.47067   0.79476
O30      0.86823   0.53049   0.85690
O31      0.59683   0.19361   0.79123
O32      0.73858   0.26230   0.78663
O33      0.66674   0.13033   0.84681
O34      0.52168   0.26052   0.77923
O35      0.59565   0.40060   0.80034
O36      0.45875   0.32791   0.84274
O37      0.52505   0.86453   0.85595
O38      0.13286   0.65656   0.85785
O39      0.32677   0.46359   0.85272
O40      0.46795   0.13743   0.85502
O41      0.86871   0.33068   0.84745
O42      0.66918   0.53662   0.84487
O43      0.86634   0.52863   0.14046
O44      0.66285   0.13519   0.14449
O45      0.46765   0.32975   0.14467
O46      0.13782   0.46845   0.14687
O47      0.32917   0.86625   0.14592
O48      0.53484   0.67227   0.15147
O49      0.67401   0.09837  -0.00279
O50      0.62494   0.00103   0.11077
O51     -0.10056   0.59047  -0.00079
O52     -0.00081   0.63073   0.11013
O53     -0.57224  -0.67333  -0.00482
O54     -0.61713  -0.61783   0.10635
O55     -0.68485  -0.09685   0.00015
O56     -0.63580  -0.00008   0.11467
O57      0.10074  -0.56790  -0.00341
O58      0.00052  -0.61381   0.10857
O59      0.56606   0.66734   0.00033
O60      0.61671   0.61744   0.11073
O61      0.00137   0.62792  -0.10661
O62      0.10223   0.67974   0.00356
O63      0.62589  -0.00391  -0.11064
O64      0.57375  -0.10159   0.00302
O65     -0.63315  -0.63069  -0.11120
O66     -0.68361  -0.58187   0.00041
O67      0.00039  -0.63507  -0.11021
O68     -0.10001  -0.67200  -0.00064
O69     -0.62074   0.00096  -0.11035
O70     -0.57157   0.09852   0.00453
O71      0.61254   0.61725  -0.11418
O72      0.66516   0.56903  -0.00407
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Coordination Sequence :
#
# PCOD1500156 B2O3            R =  0.0047  191
#   2
#  24 24
#    3   6  10  13  15  17  20  23  25  29
#    3   5   9  14  16  16  17  21  27  31
#
#_framework_density    9.92
#
