data_PCOD1501699
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501699 R =  0.0047
Probable space group: P 6/M C C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   24
_cell_length_a         11.2331
_cell_length_b         11.2331
_cell_length_c         17.0773
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1866.16
_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      0.60739   0.70731   0.78388
B2      0.30202   0.88240   0.78920
B3      0.09991   0.39908   0.78515
B4      0.42072   0.30932   0.79182
B5      0.69931   0.10451   0.78486
B6      0.89377   0.59774   0.78407
B7      0.70528   0.59455   0.70473
B8      0.88892   0.30579   0.71109
B9      0.39607   0.10398   0.71659
B10      0.29648   0.39466   0.71376
B11      0.11364   0.69677   0.71151
B12      0.57769   0.88352   0.71334
B13      0.39421   0.29078   0.20820
B14      0.69275   0.10060   0.20637
B15      0.88173   0.56785   0.21052
B16      0.60528   0.70279   0.21515
B17      0.29925   0.89155   0.21192
B18      0.09345   0.39654   0.21762
B19      0.29797   0.40196   0.28956
B20      0.10426   0.68530   0.27538
B21      0.57998   0.89007   0.28382
B22      0.69797   0.57881   0.29005
B23      0.87273   0.30402   0.28735
B24      0.39204   0.10542   0.29260
B25      0.81437   0.74302   0.58612
B26     -0.75654   0.06001   0.60018
B27     -0.06997  -0.82078   0.59928
B28     -0.80980  -0.75751   0.59326
B29      0.74559  -0.06787   0.60082
B30      0.05774   0.81540   0.60343
B31      0.75355   0.81510  -0.09607
B32      0.05533  -0.75579  -0.09922
B33     -0.82468  -0.07857  -0.10191
B34     -0.75946  -0.82342  -0.10406
B35     -0.07619   0.74137  -0.09386
B36      0.80844   0.06122  -0.09731
B37     -0.82059  -0.75247  -0.59790
B38      0.75158  -0.05982  -0.60947
B39      0.06500   0.81098  -0.60948
B40      0.80868   0.75178  -0.60244
B41     -0.75476   0.05568  -0.58985
B42     -0.06435  -0.80503  -0.60611
B43     -0.76755  -0.82578   1.09639
B44     -0.06749   0.74571   1.10476
B45      0.81035   0.07142   1.08895
B46      0.75794   0.82480   1.09893
B47      0.05332  -0.74303   1.09642
B48     -0.81310  -0.06866   1.09840
O1      0.59976   0.59926   0.74185
O2      0.53368   0.76643   0.75711
O3      0.72537   0.78713   0.82577
O4      0.24083   0.76381   0.74588
O5      0.40335   1.00022   0.75493
O6      0.26394   0.88483   0.86511
O7      0.22238   0.44920   0.74596
O8     -0.00406   0.41115   0.75079
O9      0.09086   0.36523   0.86296
O10      0.46191   0.23182   0.75030
O11      0.41034   0.41068   0.75283
O12      0.36595   0.27104   0.86531
O13      0.76584   0.23044   0.74897
O14      0.58844  -0.00122   0.74779
O15      0.72093   0.09114   0.86246
O16      0.77306   0.53794   0.74259
O17      1.00567   0.59615   0.75296
O18      0.89173   0.62762   0.86172
O19      0.72818   0.62500   0.62647
O20      0.91016   0.27639   0.63632
O21      0.36248   0.08906   0.63864
O22      0.27816   0.35572   0.63664
O23      0.09535   0.72792   0.63661
O24      0.62266   0.88934   0.63825
O25      0.39628   0.40261   0.24168
O26      0.44845   0.22357   0.24885
O27      0.35645   0.25991   0.13136
O28      0.75501   0.22380   0.24554
O29      0.57899  -0.00970   0.23847
O30      0.71834   0.09679   0.12807
O31      0.76789   0.52015   0.25743
O32      0.99899   0.57384   0.23858
O33      0.88106   0.61735   0.13722
O34      0.54154   0.76319   0.25326
O35      0.59980   0.58767   0.24661
O36      0.63979   0.73416   0.13778
O37      0.22832   0.75829   0.23788
O38      0.39000   0.99163   0.26179
O39      0.29132   0.92339   0.13525
O40      0.21264   0.44463   0.25969
O41     -0.01295   0.40597   0.25061
O42      0.08933   0.37439   0.13846
O43      0.28700   0.35647   0.36508
O44      0.08685   0.71825   0.35005
O45      0.63168   0.92176   0.35844
O46      0.72246   0.62478   0.36582
O47      0.88293   0.27223   0.36366
O48      0.36803   0.11023   0.37086
O49      0.93892   0.76313   0.56035
O50      0.77348   0.83623   0.56927
O51     -0.76063   0.16397   0.56010
O52     -0.87809  -0.04914   0.62590
O53      0.05193  -0.81955   0.60851
O54     -0.18349  -0.93658   0.57138
O55      0.82293   0.75871  -0.05961
O56      0.76038   0.93200  -0.06680
O57      0.15815  -0.77752  -0.07260
O58     -0.07346  -0.83090  -0.06717
O59     -0.77441   0.05443  -0.07770
O60     -0.94354  -0.17906  -0.06799
O61     -0.93280  -0.74169  -0.57730
O62     -0.80916  -0.86209  -0.57283
O63      0.75377  -0.17013  -0.57662
O64      0.87327   0.05791  -0.62492
O65     -0.05409   0.81471  -0.62028
O66      0.17337   0.91834  -0.57174
O67     -0.87995  -0.81374   1.11503
O68     -0.78744  -0.94689   1.06505
O69     -0.15809   0.77851   1.07077
O70      0.06724   0.81319   1.08087
O71      0.76820  -0.06000   1.06444
O72      0.92709   0.18401   1.06126
#
#_symmetry_space_group_name_H-M  P 6/M C C
#_symmetry_Int_Tables_number  192
#
#   Starting Wyckoff positions:
#
#    1    24m     0.5947   0.7042   0.7995
#    2    24m     0.8282   0.7694   0.6032
#
#   Coordination Sequence :
#
# PCOD1501699 B2O3            R =  0.0047  192
#   2
#  24 24
#    3   6   6   5   3   0   0   0   0   0
#    3   6   7   5   2   0   0   0   0   0
#
#_framework_density   25.72
#
